diff --git a/.gitignore b/.gitignore index 1ce415678ea6a746a494b09cafc97137b103ed0b..f9dda49da647a4fd029fc9a905d869cc3bb47dee 100644 --- a/.gitignore +++ b/.gitignore @@ -22,6 +22,7 @@ log.cite .*.swp *.orig *.rej +vgcore.* .vagrant \#*# .#* diff --git a/examples/airebo/CH.airebo b/examples/airebo/CH.airebo new file mode 120000 index 0000000000000000000000000000000000000000..60249102a52923819af15963ff3e90f7330f3511 --- /dev/null +++ b/examples/airebo/CH.airebo @@ -0,0 +1 @@ +../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/airebo/CH.airebo-m b/examples/airebo/CH.airebo-m new file mode 120000 index 0000000000000000000000000000000000000000..21f734dd051daf46c995ae3569f76d5e5a1f94b1 --- /dev/null +++ b/examples/airebo/CH.airebo-m @@ -0,0 +1 @@ +../../potentials/CH.airebo-m \ No newline at end of file diff --git a/examples/airebo/in.airebo b/examples/airebo/in.airebo index 5b0e36ff4a0028247f07efbfebe53018586d7805..7615412430c2779e22e75ef9620516f81e57b56e 100644 --- a/examples/airebo/in.airebo +++ b/examples/airebo/in.airebo @@ -1,22 +1,22 @@ # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +read_data data.airebo -replicate 17 16 2 +replicate 17 16 2 -neighbor 0.5 bin -neigh_modify delay 5 every 1 +neighbor 0.5 bin +neigh_modify delay 5 every 1 -pair_style airebo 3.0 1 1 -pair_coeff * * ../../potentials/CH.airebo C H +pair_style airebo 3.0 1 1 +pair_coeff * * CH.airebo C H -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 diff --git a/examples/airebo/in.airebo-m b/examples/airebo/in.airebo-m index 3ec29482a72dbef673db5532ecca4cec74ccc253..562b74e6fcd8bdb6b7186a287cdd1c2305577c1d 100644 --- a/examples/airebo/in.airebo-m +++ b/examples/airebo/in.airebo-m @@ -1,22 +1,22 @@ # AIREBO polyethelene benchmark -units metal -atom_style atomic +units metal +atom_style atomic -read_data data.airebo +read_data data.airebo -replicate 17 16 2 +replicate 17 16 2 -neighbor 0.5 bin -neigh_modify delay 5 every 1 +neighbor 0.5 bin +neigh_modify delay 5 every 1 -pair_style airebo/morse 3.0 1 1 -pair_coeff * * ../../potentials/CH.airebo-m C H +pair_style airebo/morse 3.0 1 1 +pair_coeff * * CH.airebo-m C H -velocity all create 300.0 761341 +velocity all create 300.0 761341 -fix 1 all nve -timestep 0.0005 +fix 1 all nve +timestep 0.0005 -thermo 10 -run 100 +thermo 10 +run 100 diff --git a/examples/airebo/log.23Jun17.airebo-m.g++.1 b/examples/airebo/log.27Nov18.airebo-m.g++.1 similarity index 80% rename from examples/airebo/log.23Jun17.airebo-m.g++.1 rename to examples/airebo/log.27Nov18.airebo-m.g++.1 index 1483fcb4a659f96014b55382ed20783ccba5e3b3..44d8b9d59c3090eec0e2f4d89becc844e1d700b4 100644 --- a/examples/airebo/log.23Jun17.airebo-m.g++.1 +++ b/examples/airebo/log.27Nov18.airebo-m.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (23 Jun 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +15,7 @@ replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms + Time spent = 0.00141144 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 -Loop time of 117.672 on 1 procs for 100 steps with 32640 atoms +Loop time of 64.6107 on 1 procs for 100 steps with 32640 atoms -Performance: 0.037 ns/day, 653.734 hours/ns, 0.850 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.067 ns/day, 358.948 hours/ns, 1.548 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 108.31 | 108.31 | 108.31 | 0.0 | 92.04 -Neigh | 9.2199 | 9.2199 | 9.2199 | 0.0 | 7.84 -Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.04 -Output | 0.0015149 | 0.0015149 | 0.0015149 | 0.0 | 0.00 -Modify | 0.060962 | 0.060962 | 0.060962 | 0.0 | 0.05 -Other | | 0.02656 | | | 0.02 +Pair | 59.916 | 59.916 | 59.916 | 0.0 | 92.73 +Neigh | 4.6347 | 4.6347 | 4.6347 | 0.0 | 7.17 +Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.04 +Output | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.00 +Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.03 +Other | | 0.01076 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -83,4 +84,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:02:00 +Total wall time: 0:01:05 diff --git a/examples/airebo/log.23Jun17.airebo-m.g++.4 b/examples/airebo/log.27Nov18.airebo-m.g++.4 similarity index 80% rename from examples/airebo/log.23Jun17.airebo-m.g++.4 rename to examples/airebo/log.27Nov18.airebo-m.g++.4 index 3a3d922bcbed242e7fa6541a5b0b3120101767ba..a4cc55211b28bb5aefdf87393abc2fa890f3ec89 100644 --- a/examples/airebo/log.23Jun17.airebo-m.g++.4 +++ b/examples/airebo/log.27Nov18.airebo-m.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (23 Jun 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +15,7 @@ replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms + Time spent = 0.000637531 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 80 164.28396 -138709.5 0 -138016.4 -1524.7353 90 180.26403 -138776.42 0 -138015.9 -27143.467 100 164.05694 -138706.58 0 -138014.44 5157.5516 -Loop time of 32.9268 on 4 procs for 100 steps with 32640 atoms +Loop time of 18.1922 on 4 procs for 100 steps with 32640 atoms -Performance: 0.131 ns/day, 182.927 hours/ns, 3.037 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.237 ns/day, 101.068 hours/ns, 5.497 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 28.045 | 28.537 | 29.42 | 10.4 | 86.67 -Neigh | 3.163 | 3.237 | 3.3761 | 4.7 | 9.83 -Comm | 0.09883 | 1.1206 | 1.6862 | 60.4 | 3.40 -Output | 0.00099325 | 0.0011329 | 0.0012462 | 0.3 | 0.00 -Modify | 0.016013 | 0.016726 | 0.017257 | 0.4 | 0.05 -Other | | 0.01459 | | | 0.04 +Pair | 15.968 | 16.084 | 16.308 | 3.4 | 88.41 +Neigh | 1.6017 | 1.6334 | 1.7006 | 3.1 | 8.98 +Comm | 0.1603 | 0.45122 | 0.59951 | 26.0 | 2.48 +Output | 0.00042605 | 0.00073195 | 0.0016003 | 0.0 | 0.00 +Modify | 0.0092106 | 0.010544 | 0.014411 | 2.2 | 0.06 +Other | | 0.01193 | | | 0.07 Nlocal: 8160 ave 8167 max 8153 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -83,4 +84,4 @@ Total # of neighbors = 22210922 Ave neighs/atom = 680.482 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:33 +Total wall time: 0:00:18 diff --git a/examples/airebo/log.23Jun17.airebo.g++.1 b/examples/airebo/log.27Nov18.airebo.g++.1 similarity index 80% rename from examples/airebo/log.23Jun17.airebo.g++.1 rename to examples/airebo/log.27Nov18.airebo.g++.1 index 0ef895dc28d5fccc9a3fb344466825bb8e6d437b..3713c8a8f8c163adcdcca5d434906329e4efd430 100644 --- a/examples/airebo/log.23Jun17.airebo.g++.1 +++ b/examples/airebo/log.27Nov18.airebo.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (23 Jun 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +15,7 @@ replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 1 by 1 by 1 MPI processor grid 32640 atoms + Time spent = 0.00144172 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8462 100 178.31875 -138784.89 0 -138032.57 30997.671 -Loop time of 110.107 on 1 procs for 100 steps with 32640 atoms +Loop time of 57.9914 on 1 procs for 100 steps with 32640 atoms -Performance: 0.039 ns/day, 611.705 hours/ns, 0.908 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.074 ns/day, 322.174 hours/ns, 1.724 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 100.76 | 100.76 | 100.76 | 0.0 | 91.51 -Neigh | 9.1909 | 9.1909 | 9.1909 | 0.0 | 8.35 -Comm | 0.058134 | 0.058134 | 0.058134 | 0.0 | 0.05 -Output | 0.0015941 | 0.0015941 | 0.0015941 | 0.0 | 0.00 -Modify | 0.062212 | 0.062212 | 0.062212 | 0.0 | 0.06 -Other | | 0.03123 | | | 0.03 +Pair | 53.275 | 53.275 | 53.275 | 0.0 | 91.87 +Neigh | 4.6548 | 4.6548 | 4.6548 | 0.0 | 8.03 +Comm | 0.026622 | 0.026622 | 0.026622 | 0.0 | 0.05 +Output | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.00 +Modify | 0.022773 | 0.022773 | 0.022773 | 0.0 | 0.04 +Other | | 0.01089 | | | 0.02 Nlocal: 32640 ave 32640 max 32640 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -83,4 +84,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:01:52 +Total wall time: 0:00:59 diff --git a/examples/airebo/log.23Jun17.airebo.g++.4 b/examples/airebo/log.27Nov18.airebo.g++.4 similarity index 80% rename from examples/airebo/log.23Jun17.airebo.g++.4 rename to examples/airebo/log.27Nov18.airebo.g++.4 index 486b48a0045c66894e4d35abb5e6706c77766c2c..335690684a27220439f5184c327ae7fd73780556 100644 --- a/examples/airebo/log.23Jun17.airebo.g++.4 +++ b/examples/airebo/log.27Nov18.airebo.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (23 Jun 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # AIREBO polyethelene benchmark @@ -15,6 +15,7 @@ replicate 17 16 2 orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158) 2 by 2 by 1 MPI processor grid 32640 atoms + Time spent = 0.00262594 secs neighbor 0.5 bin neigh_modify delay 5 every 1 @@ -55,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 80 157.16184 -138695.77 0 -138032.72 19824.698 90 196.15907 -138860.65 0 -138033.07 -7950.8462 100 178.31875 -138784.89 0 -138032.57 30997.671 -Loop time of 30.1916 on 4 procs for 100 steps with 32640 atoms +Loop time of 16.4395 on 4 procs for 100 steps with 32640 atoms -Performance: 0.143 ns/day, 167.731 hours/ns, 3.312 timesteps/s -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.263 ns/day, 91.331 hours/ns, 6.083 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 26.083 | 26.31 | 26.795 | 5.5 | 87.14 -Neigh | 3.1781 | 3.2134 | 3.2775 | 2.2 | 10.64 -Comm | 0.086296 | 0.63643 | 0.88995 | 40.2 | 2.11 -Output | 0.00074124 | 0.0010698 | 0.0013616 | 0.7 | 0.00 -Modify | 0.015335 | 0.016373 | 0.017565 | 0.8 | 0.05 -Other | | 0.01457 | | | 0.05 +Pair | 14.263 | 14.349 | 14.483 | 2.3 | 87.28 +Neigh | 1.6071 | 1.6283 | 1.6636 | 1.7 | 9.90 +Comm | 0.26261 | 0.43435 | 0.52323 | 16.1 | 2.64 +Output | 0.00042105 | 0.0007121 | 0.001538 | 0.0 | 0.00 +Modify | 0.00898 | 0.009112 | 0.0093675 | 0.2 | 0.06 +Other | | 0.0184 | | | 0.11 Nlocal: 8160 ave 8174 max 8146 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -83,4 +84,4 @@ Total # of neighbors = 22217840 Ave neighs/atom = 680.694 Neighbor list builds = 8 Dangerous builds = 0 -Total wall time: 0:00:30 +Total wall time: 0:00:16 diff --git a/examples/atm/in.atm b/examples/atm/in.atm index 131528dce396b528943fc6ae1e0abf62702dd7df..e0041d9d2a0a060a19a20ab474f51896fffd41db 100644 --- a/examples/atm/in.atm +++ b/examples/atm/in.atm @@ -1,31 +1,31 @@ # Axilrod-Teller-Muto potential example -variable x index 1 -variable y index 1 -variable z index 1 +variable x index 1 +variable y index 1 +variable z index 1 -variable xx equal 10*$x -variable yy equal 10*$y -variable zz equal 10*$z +variable xx equal 10*$x +variable yy equal 10*$y +variable zz equal 10*$z -units lj -atom_style atomic +units lj +atom_style atomic -lattice fcc 0.65 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box +lattice fcc 0.65 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box -pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5 -pair_coeff * * lj/cut 1.0 1.0 -pair_coeff * * atm * 0.072 +pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5 +pair_coeff * * lj/cut 1.0 1.0 +pair_coeff * * atm * 0.072 -mass * 1.0 -velocity all create 1.033 12345678 loop geom +mass * 1.0 +velocity all create 1.033 12345678 loop geom -fix 1 all nvt temp 1.033 1.033 0.05 +fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 -thermo 5 +thermo 5 -run 25 +run 25 diff --git a/examples/atm/log.27Aug18.g++.1 b/examples/atm/log.27Nov18.atm.g++.1 similarity index 82% rename from examples/atm/log.27Aug18.g++.1 rename to examples/atm/log.27Nov18.atm.g++.1 index 46215e108c0be7ce2f3e6587cec0e05f396061ee..69bdb2f266eda3526301295ca30480f2aa158273 100644 --- a/examples/atm/log.27Aug18.g++.1 +++ b/examples/atm/log.27Nov18.atm.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (22 Aug 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Axilrod-Teller-Muto potential example variable x index 1 @@ -26,7 +27,7 @@ Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms - Time spent = 0.00139618 secs + Time spent = 0.000354767 secs pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5 pair_coeff * * lj/cut 1.0 1.0 @@ -66,20 +67,20 @@ Step Temp E_pair E_mol TotEng Press 15 1.0376519 -4.84599 0 -3.2899013 -4.0278711 20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052 25 1.0347886 -4.84473 0 -3.2929351 -3.8044469 -Loop time of 15.95 on 1 procs for 25 steps with 4000 atoms +Loop time of 11.3218 on 1 procs for 25 steps with 4000 atoms -Performance: 270.846 tau/day, 1.567 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 381.565 tau/day, 2.208 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.946 | 15.946 | 15.946 | 0.0 | 99.97 +Pair | 11.319 | 11.319 | 11.319 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.01 -Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 -Modify | 0.0017776 | 0.0017776 | 0.0017776 | 0.0 | 0.01 -Other | | 0.0006771 | | | 0.00 +Comm | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.01 +Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.00 +Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01 +Other | | 0.0004497 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -97,4 +98,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:16 +Total wall time: 0:00:11 diff --git a/examples/atm/log.27Aug18.g++.4 b/examples/atm/log.27Nov18.atm.g++.4 similarity index 81% rename from examples/atm/log.27Aug18.g++.4 rename to examples/atm/log.27Nov18.atm.g++.4 index d84f17ee2b5562b5c9e22a0d2a6e8722bb974c6b..1248040847b95ca67b7368fc61959c5b2c762393 100644 --- a/examples/atm/log.27Aug18.g++.4 +++ b/examples/atm/log.27Nov18.atm.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (22 Aug 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Axilrod-Teller-Muto potential example variable x index 1 @@ -26,7 +27,7 @@ Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms - Time spent = 0.000900984 secs + Time spent = 0.000210762 secs pair_style hybrid/overlay lj/cut 4.5 atm 4.5 2.5 pair_coeff * * lj/cut 1.0 1.0 @@ -66,20 +67,20 @@ Step Temp E_pair E_mol TotEng Press 15 1.0376519 -4.84599 0 -3.2899013 -4.0278711 20 1.0382257 -4.8478854 0 -3.2909361 -3.9368052 25 1.0347886 -4.84473 0 -3.2929351 -3.8044469 -Loop time of 4.34636 on 4 procs for 25 steps with 4000 atoms +Loop time of 2.95263 on 4 procs for 25 steps with 4000 atoms -Performance: 993.935 tau/day, 5.752 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1463.102 tau/day, 8.467 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.9977 | 4.1036 | 4.209 | 4.9 | 94.41 +Pair | 2.8823 | 2.9082 | 2.9447 | 1.4 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.13588 | 0.24134 | 0.34722 | 20.4 | 5.55 -Output | 0.00013757 | 0.00015104 | 0.00016761 | 0.0 | 0.00 -Modify | 0.00087953 | 0.00091547 | 0.00095582 | 0.0 | 0.02 -Other | | 0.0003656 | | | 0.01 +Comm | 0.0066586 | 0.043249 | 0.069202 | 11.8 | 1.46 +Output | 7.3671e-05 | 0.00015199 | 0.00038099 | 0.0 | 0.01 +Modify | 0.00061488 | 0.0006243 | 0.00063872 | 0.0 | 0.02 +Other | | 0.0004148 | | | 0.01 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -97,4 +98,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:04 +Total wall time: 0:00:03 diff --git a/examples/balance/log.27Nov18.balance.bond.fast.g++.2 b/examples/balance/log.27Nov18.balance.bond.fast.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..0cc149536860ab54679ea746bbf44374da1967b3 --- /dev/null +++ b/examples/balance/log.27Nov18.balance.bond.fast.g++.2 @@ -0,0 +1,242 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj +dimension 2 +atom_style bond +boundary f f p + +lattice hex 0.85 +Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 +region box block 0 $x 0 $y -0.5 0.5 +region box block 0 50 0 $y -0.5 0.5 +region box block 0 50 0 20 -0.5 0.5 +create_box 1 box bond/types 1 extra/bond/per/atom 6 +Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) + 2 by 1 by 1 MPI processor grid +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 10 +create_atoms 1 region circle +Created 361 atoms + Time spent = 0.000778913 secs +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes +velocity all set 5 $w 0 sum yes +velocity all set 5 2 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +bond_style harmonic +bond_coeff 1 10.0 1.2 + +# need to preserve 1-3, 1-4 pairwise interactions during hard collisions + +special_bonds lj/coul 0 1 1 + 0 = max # of 1-2 neighbors + 1 = max # of special neighbors +create_bonds many all all 1 1.0 1.5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Added 1014 bonds, new total = 1014 + 6 = max # of 1-2 neighbors + 6 = max # of special neighbors + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 + +comm_style tiled +comm_modify cutoff 10.0 # because bonds stretch a long ways +fix 10 all balance 50 0.9 rcb + +#compute 1 all property/atom proc +#variable p atom (c_1%10)+1 +#dump 2 all custom 50 tmp.dump id v_p x y z + +#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 10 + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.156 | 5.167 | 5.177 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 25.701528 -2.2032569 3.1039469 2 1.0193906 + 100 27.623422 -6.228166 2.6542136 1.0803324 1.0027701 + 200 33.35302 -15.746749 3.2018248 1.1246537 1.0027701 + 300 39.17734 -24.1557 4.9116986 1.1468144 1.0027701 + 400 41.660701 -27.615203 8.6214678 1.2077562 1.0027701 + 500 37.154935 -24.096954 3.2656298 1.2243767 1.0083102 + 600 35.062196 -21.527799 2.3688444 1.1800554 1.0027701 + 700 36.962955 -22.265373 3.0233424 1.1800554 1.0083102 + 800 38.514356 -24.625735 5.2876402 1.2077562 1.0027701 + 900 37.840168 -24.069158 4.443617 1.2022161 1.0083102 + 1000 36.429396 -23.978878 7.2603394 1.1966759 1.0027701 + 1100 34.75827 -22.743232 6.6304628 1.1745152 1.0083102 + 1200 31.057199 -21.46544 3.7869701 1.1634349 1.0083102 + 1300 33.127345 -22.426161 5.824726 1.0858726 1.0027701 + 1400 31.678654 -21.604473 3.2219261 1.0360111 1.0083102 + 1500 28.345212 -18.030807 0.93335223 1.1191136 1.0027701 + 1600 26.031412 -15.389052 0.82549542 1.1080332 1.0027701 + 1700 25.082832 -13.48625 1.0006592 1.0858726 1.0027701 + 1800 25.673875 -13.965883 0.54607043 1.0692521 1.0027701 + 1900 26.530842 -13.979318 2.0285449 1.1024931 1.0027701 + 2000 25.910771 -14.244515 1.9592232 1.1191136 1.0027701 + 2100 28.505636 -16.220559 1.7154775 1.1191136 1.0027701 + 2200 28.142753 -15.564302 2.9946076 1.1135734 1.0027701 + 2300 26.606225 -13.734442 1.4589278 1.0083102 1.0083102 + 2400 25.664988 -12.389759 1.3450183 1.0360111 1.0027701 + 2500 25.145328 -11.815173 0.48162788 1.0360111 1.0027701 + 2600 26.654868 -13.916929 2.8361012 1.0581717 1.0083102 + 2700 27.3758 -15.495452 4.1206412 1.0360111 1.0027701 + 2800 23.60864 -14.520038 1.8948923 1.0193906 1.0027701 + 2900 20.604557 -12.901121 0.17526991 1.0138504 1.0027701 + 3000 20.852473 -12.756946 -0.44987285 1.0360111 1.0027701 + 3100 21.934986 -12.797691 0.76186765 1.0415512 1.0027701 + 3200 23.293263 -12.368233 0.021937309 1.0526316 1.0027701 + 3300 22.091492 -10.88605 0.013006632 1.0415512 1.0083102 + 3400 23.535429 -10.937804 2.0738989 1.0360111 1.0027701 + 3500 24.503573 -12.202994 1.126785 1.0581717 1.0027701 + 3600 23.54503 -12.745709 0.39022194 1.0858726 1.0027701 + 3700 22.658187 -10.986188 -0.18869692 1.0692521 1.0027701 + 3800 21.282045 -9.7879088 -0.061253454 1.0193906 1.0027701 + 3900 20.571754 -9.1157993 -1.0178917 1.0526316 1.0027701 + 4000 23.779702 -10.230328 1.0778525 1.0581717 1.0083102 + 4100 23.675854 -10.63724 0.59402249 1.0415512 1.0027701 + 4200 24.058963 -11.89505 0.3866378 1.0526316 1.0027701 + 4300 22.683721 -11.358978 1.8269036 1.0470914 1.0083102 + 4400 23.002345 -11.081443 0.4529456 1.0415512 1.0027701 + 4500 21.984542 -10.233276 -0.60718244 1.0415512 1.0083102 + 4600 22.079237 -9.979061 0.53013572 1.0415512 1.0027701 + 4700 22.336961 -10.323583 -0.37512832 1.0249307 1.0027701 + 4800 23.351699 -10.143724 0.95694397 1.0470914 1.0027701 + 4900 23.643954 -10.687354 1.6062522 1.0858726 1.0083102 + 5000 25.158132 -11.532398 1.3083639 1.0914127 1.0027701 + 5100 23.755521 -10.978548 0.60587307 1.0470914 1.0027701 + 5200 21.842692 -10.443216 -0.41185899 1.0637119 1.0027701 + 5300 22.828066 -10.871114 1.1754353 1.0470914 1.0027701 + 5400 24.883977 -12.39165 0.65101173 1.0470914 1.0027701 + 5500 22.908286 -11.419431 1.4712698 1.0637119 1.0027701 + 5600 22.718634 -12.083974 1.5706808 1.0526316 1.0027701 + 5700 23.080763 -11.464882 1.2979578 1.0304709 1.0083102 + 5800 21.877026 -11.483185 0.279772 1.0360111 1.0027701 + 5900 22.526809 -10.868636 0.37121786 1.0637119 1.0083102 + 6000 22.908857 -10.311118 0.58244569 1.0526316 1.0083102 + 6100 22.399847 -10.222706 0.87875674 1.0858726 1.0027701 + 6200 22.623463 -10.035541 -0.25811274 1.0304709 1.0027701 + 6300 21.518006 -10.017552 -0.98187611 1.0470914 1.0083102 + 6400 21.269816 -11.297716 0.20058535 1.0138504 1.0027701 + 6500 23.362834 -11.263306 0.47670072 1.0692521 1.0027701 + 6600 23.705236 -12.358492 -0.63286237 1.0027701 1.0027701 + 6700 22.410623 -10.849516 0.57027834 1.0581717 1.0083102 + 6800 21.661639 -9.3981379 0.38726515 1.0470914 1.0027701 + 6900 21.856521 -8.8451751 0.053822789 1.0304709 1.0027701 + 7000 21.069495 -8.6443387 -0.10412144 1.0193906 1.0027701 + 7100 22.305494 -10.098469 -0.22662961 1.0581717 1.0027701 + 7200 23.52884 -11.055929 -0.099869868 1.0692521 1.0027701 + 7300 24.042008 -11.411758 2.0528788 1.0415512 1.0027701 + 7400 22.870777 -12.408763 0.33346225 1.0249307 1.0027701 + 7500 21.290152 -10.963058 0.26940112 1.0083102 1.0027701 + 7600 21.702686 -10.36214 0.84057004 1.0083102 1.0027701 + 7700 22.478034 -10.832724 -0.70855164 1.0747922 1.0027701 + 7800 22.856853 -11.161008 -0.88354803 1.0083102 1.0083102 + 7900 22.579842 -10.789899 0.40865274 1.0360111 1.0027701 + 8000 24.364281 -12.116023 -0.44788445 1.0249307 1.0083102 + 8100 22.993409 -10.261331 0.44712215 1.0193906 1.0027701 + 8200 23.006207 -10.723372 1.2357091 1.0415512 1.0083102 + 8300 23.292233 -10.041314 2.143692 1.0581717 1.0027701 + 8400 21.658087 -10.089378 -0.25838681 1.0083102 1.0027701 + 8500 23.268456 -10.356603 0.089787317 1.0526316 1.0083102 + 8600 22.572019 -10.32801 0.12320758 1.0526316 1.0027701 + 8700 22.970465 -10.662456 0.57027398 1.0581717 1.0083102 + 8800 23.515552 -10.415842 1.0048598 1.0138504 1.0083102 + 8900 22.733961 -10.343495 0.19917627 1.0360111 1.0083102 + 9000 21.835458 -9.8740971 -1.0653164 1.0193906 1.0027701 + 9100 22.062821 -9.2303832 0.21428267 1.0415512 1.0083102 + 9200 23.020404 -10.321542 -0.48757848 1.0193906 1.0083102 + 9300 22.529362 -9.2916938 0.57056277 1.0415512 1.0027701 + 9400 23.301911 -10.538876 0.80637627 1.0138504 1.0027701 + 9500 21.984286 -9.4754676 -0.19048233 1.0193906 1.0027701 + 9600 23.710224 -10.274983 0.72268146 1.0249307 1.0027701 + 9700 22.317038 -9.3509008 -0.45727658 1.0360111 1.0027701 + 9800 23.41615 -10.026331 -0.45909049 1.0415512 1.0027701 + 9900 22.130299 -11.18528 -0.15359132 1.0747922 1.0027701 + 10000 23.273859 -11.337403 0.4036321 1.0304709 1.0083102 +Loop time of 1.18289 on 2 procs for 10000 steps with 361 atoms + +Performance: 3652073.393 tau/day, 8453.874 timesteps/s +97.0% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.25191 | 0.25685 | 0.2618 | 1.0 | 21.71 +Bond | 0.097655 | 0.098332 | 0.099009 | 0.2 | 8.31 +Neigh | 0.53258 | 0.53993 | 0.54728 | 1.0 | 45.65 +Comm | 0.13457 | 0.15372 | 0.17288 | 4.9 | 13.00 +Output | 0.0013587 | 0.0016007 | 0.0018427 | 0.6 | 0.14 +Modify | 0.074109 | 0.074314 | 0.074518 | 0.1 | 6.28 +Other | | 0.05813 | | | 4.91 + +Nlocal: 180.5 ave 182 max 179 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 172.5 ave 175 max 170 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 1421 ave 1488 max 1354 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 2842 +Ave neighs/atom = 7.87258 +Ave special neighs/atom = 5.61773 +Neighbor list builds = 4884 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/balance/log.27Nov18.balance.bond.fast.g++.4 b/examples/balance/log.27Nov18.balance.bond.fast.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..5cd072cf666f1a8e70ec2a853f178c7b6aabcbff --- /dev/null +++ b/examples/balance/log.27Nov18.balance.bond.fast.g++.4 @@ -0,0 +1,242 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj +dimension 2 +atom_style bond +boundary f f p + +lattice hex 0.85 +Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 +region box block 0 $x 0 $y -0.5 0.5 +region box block 0 50 0 $y -0.5 0.5 +region box block 0 50 0 20 -0.5 0.5 +create_box 1 box bond/types 1 extra/bond/per/atom 6 +Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) + 2 by 2 by 1 MPI processor grid +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 10 +create_atoms 1 region circle +Created 361 atoms + Time spent = 0.00067687 secs +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes +velocity all set 5 $w 0 sum yes +velocity all set 5 2 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +bond_style harmonic +bond_coeff 1 10.0 1.2 + +# need to preserve 1-3, 1-4 pairwise interactions during hard collisions + +special_bonds lj/coul 0 1 1 + 0 = max # of 1-2 neighbors + 1 = max # of special neighbors +create_bonds many all all 1 1.0 1.5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Added 1014 bonds, new total = 1014 + 6 = max # of 1-2 neighbors + 6 = max # of special neighbors + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 + +comm_style tiled +comm_modify cutoff 10.0 # because bonds stretch a long ways +fix 10 all balance 50 0.9 rcb + +#compute 1 all property/atom proc +#variable p atom (c_1%10)+1 +#dump 2 all custom 50 tmp.dump id v_p x y z + +#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 10 + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.122 | 5.141 | 5.174 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316 + 100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102 + 200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906 + 300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906 + 400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102 + 500 37.154928 -24.096946 3.2656177 1.3296399 1.0304709 + 600 35.059873 -21.524223 2.3729526 1.3296399 1.0083102 + 700 36.735117 -22.012675 3.266197 1.3296399 1.0083102 + 800 39.218223 -25.076176 4.7162461 1.4182825 1.0193906 + 900 38.003628 -24.598176 3.4651756 1.4958449 1.0083102 + 1000 37.599298 -25.117714 4.6714491 1.2963989 1.0193906 + 1100 35.587211 -24.476201 4.8766816 1.2077562 1.0083102 + 1200 33.05745 -21.457847 4.7304313 1.2188366 1.0193906 + 1300 35.505899 -20.103017 7.0543469 1.1523546 1.0193906 + 1400 32.687958 -18.411286 2.8022421 1.1523546 1.0083102 + 1500 30.681103 -13.979491 1.5780815 1.1523546 1.0083102 + 1600 28.134276 -12.408217 1.4370834 1.2188366 1.0193906 + 1700 29.150676 -12.486223 1.7118526 1.1745152 1.0083102 + 1800 29.456937 -11.386522 2.0484739 1.1966759 1.0193906 + 1900 28.029998 -11.168436 0.38519481 1.1080332 1.0193906 + 2000 29.476997 -12.337678 1.8878345 1.1523546 1.0083102 + 2100 30.113294 -12.201714 2.8003366 1.1634349 1.0193906 + 2200 31.599067 -13.710787 2.5654923 1.2188366 1.0083102 + 2300 31.333799 -12.269386 1.9573739 1.1412742 1.0193906 + 2400 28.587094 -10.98229 2.090581 1.1745152 1.0083102 + 2500 28.012332 -11.416553 2.3293146 1.1855956 1.0083102 + 2600 28.703189 -13.33369 2.7247345 1.1080332 1.0083102 + 2700 26.933934 -13.546384 0.71447362 1.0415512 1.0304709 + 2800 24.556936 -12.231427 0.012081842 1.0526316 1.0193906 + 2900 24.362943 -10.921093 -0.6063159 1.0858726 1.0193906 + 3000 24.583358 -10.025143 0.35975315 1.0637119 1.0083102 + 3100 26.119046 -10.124317 0.75140102 1.0415512 1.0193906 + 3200 27.665317 -11.418452 0.39942176 1.1301939 1.0083102 + 3300 27.771434 -9.9777413 0.94693011 1.1080332 1.0083102 + 3400 25.692188 -9.9016885 2.2582772 1.0415512 1.0083102 + 3500 27.009276 -10.504438 0.98279258 1.1301939 1.0083102 + 3600 26.082843 -9.4359595 -0.030819747 1.1301939 1.0083102 + 3700 23.956851 -8.4601884 -0.45748969 1.0858726 1.0304709 + 3800 24.92141 -8.3315871 -0.19512647 1.0969529 1.0083102 + 3900 26.048044 -9.6299934 0.40522014 1.0858726 1.0083102 + 4000 26.558961 -10.032084 0.56213613 1.1745152 1.0083102 + 4100 26.949686 -10.133598 1.0140825 1.0747922 1.0083102 + 4200 25.868196 -9.3971859 1.2758465 1.0969529 1.0083102 + 4300 24.563369 -9.5992996 0.17389949 1.1191136 1.0193906 + 4400 24.032818 -10.002668 0.10233743 1.0969529 1.0083102 + 4500 25.281577 -9.948799 0.7590423 1.1523546 1.0083102 + 4600 25.010901 -10.195479 -0.24424931 1.0747922 1.0193906 + 4700 25.062368 -9.2973021 1.1755931 1.0858726 1.0193906 + 4800 25.70912 -8.890895 1.0780397 1.1080332 1.0193906 + 4900 26.027757 -10.205469 1.0644859 1.1080332 1.0083102 + 5000 25.845739 -9.8511049 0.49059257 1.1301939 1.0193906 + 5100 25.614064 -9.0396911 0.40825814 1.0526316 1.0304709 + 5200 25.548135 -9.000613 0.81571441 1.1080332 1.0083102 + 5300 26.592601 -9.2385129 1.4983434 1.0637119 1.0193906 + 5400 26.230779 -9.8226036 1.0072462 1.0858726 1.0083102 + 5500 26.809887 -9.9569954 1.4074968 1.0415512 1.0083102 + 5600 25.722206 -10.240487 -0.5216434 1.0747922 1.0193906 + 5700 24.973866 -9.0820997 0.92104357 1.0193906 1.0083102 + 5800 24.257134 -9.5439897 -0.75290789 1.0858726 1.0083102 + 5900 25.524917 -8.9920216 1.2049479 1.1191136 1.0083102 + 6000 24.816532 -9.5865764 -0.66634446 1.0637119 1.0193906 + 6100 27.034385 -9.4017037 1.0769494 1.0969529 1.0083102 + 6200 24.19144 -8.2292864 0.97913204 1.0415512 1.0193906 + 6300 26.112877 -9.1531212 0.77578963 1.0526316 1.0193906 + 6400 25.820541 -9.9662231 -0.092724413 1.0969529 1.0193906 + 6500 26.181404 -9.5875764 -0.30106405 1.1634349 1.0083102 + 6600 27.770851 -8.8366116 0.94545206 1.0304709 1.0193906 + 6700 26.065489 -9.8223382 0.24640067 1.0526316 1.0193906 + 6800 27.468165 -10.160923 2.7263738 1.0747922 1.0304709 + 6900 27.317955 -10.356911 1.131609 1.0526316 1.0304709 + 7000 26.343789 -9.9153453 1.0385354 1.0858726 1.0193906 + 7100 24.366577 -8.9243936 0.37685043 1.0526316 1.0193906 + 7200 25.570042 -8.9195237 0.44206575 1.0637119 1.0193906 + 7300 24.635046 -8.4524117 -0.20581694 1.0193906 1.0193906 + 7400 27.161863 -7.9885934 1.1323072 1.0858726 1.0193906 + 7500 26.8044 -9.5703931 0.69476535 1.0858726 1.0193906 + 7600 27.381006 -10.702178 -0.20230101 1.0526316 1.0083102 + 7700 26.507406 -9.828117 0.50115907 1.0415512 1.0193906 + 7800 25.945271 -8.9912842 0.89121191 1.0747922 1.0083102 + 7900 24.498681 -7.7193231 -0.63874494 1.0858726 1.0083102 + 8000 24.517408 -7.6046107 -0.91642337 1.0415512 1.0083102 + 8100 26.388387 -8.1883906 0.093136981 1.1080332 1.0193906 + 8200 26.261054 -8.7223732 -0.086859057 1.0747922 1.0083102 + 8300 26.287026 -9.2583895 0.79506804 1.0858726 1.0083102 + 8400 24.691375 -9.0701909 -0.40058151 1.0637119 1.0193906 + 8500 25.390612 -7.9499801 0.59874113 1.1412742 1.0193906 + 8600 26.84383 -8.5520984 0.37618599 1.0637119 1.0083102 + 8700 25.685137 -7.688836 0.035978149 1.0415512 1.0193906 + 8800 26.614591 -9.0444146 0.20671465 1.0193906 1.0083102 + 8900 25.782718 -8.2594705 0.54378816 1.0747922 1.0304709 + 9000 26.026886 -8.6777252 0.25418163 1.1191136 1.0083102 + 9100 27.246916 -9.0307861 1.211131 1.0526316 1.0193906 + 9200 27.282948 -9.180029 -0.0056269613 1.0747922 1.0083102 + 9300 27.029692 -8.7791461 0.35971649 1.0304709 1.0083102 + 9400 26.549013 -7.5083174 0.77607249 1.0969529 1.0193906 + 9500 25.533731 -9.2763668 0.28360762 1.0969529 1.0083102 + 9600 27.997538 -9.2766769 1.6968428 1.0637119 1.0083102 + 9700 26.977436 -9.21372 1.8007256 1.0637119 1.0083102 + 9800 25.547091 -9.1024445 -0.29158273 1.0969529 1.0193906 + 9900 26.378841 -8.7645665 1.0385835 1.1080332 1.0083102 + 10000 26.699368 -8.5450739 0.19591452 1.0526316 1.0193906 +Loop time of 0.916576 on 4 procs for 10000 steps with 361 atoms + +Performance: 4713193.307 tau/day, 10910.170 timesteps/s +92.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.10915 | 0.12374 | 0.14167 | 3.5 | 13.50 +Bond | 0.047075 | 0.049849 | 0.054161 | 1.2 | 5.44 +Neigh | 0.31176 | 0.3246 | 0.3384 | 1.7 | 35.41 +Comm | 0.24271 | 0.26717 | 0.30549 | 4.9 | 29.15 +Output | 0.0017068 | 0.0021075 | 0.0031145 | 1.3 | 0.23 +Modify | 0.064639 | 0.065705 | 0.067641 | 0.5 | 7.17 +Other | | 0.08341 | | | 9.10 + +Nlocal: 90.25 ave 92 max 89 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Nghost: 248.25 ave 264 max 230 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 569.5 ave 657 max 519 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 2278 +Ave neighs/atom = 6.31025 +Ave special neighs/atom = 5.61773 +Neighbor list builds = 4964 +Dangerous builds = 14 +Total wall time: 0:00:00 diff --git a/examples/balance/log.27Nov18.balance.bond.slow.g++.2 b/examples/balance/log.27Nov18.balance.bond.slow.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..5e23613f1f303a7022c5a39f33e7a5f362b498fe --- /dev/null +++ b/examples/balance/log.27Nov18.balance.bond.slow.g++.2 @@ -0,0 +1,541 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 + +# careful not to slam into wall too hard + +variable v index 0.3 +variable w index 0.08 + +units lj +dimension 2 +atom_style bond +boundary f f p + +lattice hex 0.85 +Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 +region box block 0 $x 0 $y -0.5 0.5 +region box block 0 50 0 $y -0.5 0.5 +region box block 0 50 0 20 -0.5 0.5 +create_box 1 box bond/types 1 extra/bond/per/atom 6 +Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) + 2 by 1 by 1 MPI processor grid +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 10 +create_atoms 1 region circle +Created 361 atoms + Time spent = 0.000762701 secs +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes +velocity all set 0.3 $w 0 sum yes +velocity all set 0.3 0.08 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +bond_style harmonic +bond_coeff 1 10.0 1.2 + +create_bonds many all all 1 1.0 1.5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Added 1014 bonds, new total = 1014 + 6 = max # of 1-2 neighbors + 30 = max # of 1-3 neighbors + 180 = max # of 1-4 neighbors + 36 = max # of special neighbors + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 + +comm_style tiled +fix 10 all balance 50 0.9 rcb + +#compute 1 all property/atom proc +#variable p atom (c_1%10)+1 +#dump 2 all custom 50 tmp.dump id v_p x y z + +#dump 3 all image 200 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 40000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.079 | 7.108 | 7.137 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 0.57437856 0 0.26099453 2 1.0193906 + 100 0.29756515 0 0.10149401 1.0027701 1.0027701 + 200 0.35394813 0 0.075159099 1.0027701 1.0083102 + 300 0.39245849 0 0.033002384 1.0027701 1.0027701 + 400 0.34078347 0 -0.020825841 1.0083102 1.0027701 + 500 0.35201095 0 -0.062637506 1.0027701 1.0027701 + 600 0.34014717 0 -0.11122965 1.0249307 1.0027701 + 700 0.3323524 0 -0.11598015 1.0083102 1.0027701 + 800 0.35116047 0 -0.096162395 1.0138504 1.0027701 + 900 0.35695352 0 -0.01385176 1.0249307 1.0027701 + 1000 0.36986539 0 0.056772858 1.0027701 1.0027701 + 1100 0.34584644 0 0.084941323 1.0138504 1.0027701 + 1200 0.31921435 0 0.10545078 1.0138504 1.0027701 + 1300 0.32952819 0 0.124902 1.0027701 1.0027701 + 1400 0.34497365 0 0.12662081 1.0138504 1.0027701 + 1500 0.33429243 0 0.096230972 1.0193906 1.0027701 + 1600 0.33765387 0 0.025800542 1.0193906 1.0027701 + 1700 0.35134464 0 -0.04422593 1.0083102 1.0027701 + 1800 0.35003859 0 -0.096745576 1.0083102 1.0083102 + 1900 0.33839618 0 -0.095465943 1.0027701 1.0027701 + 2000 0.33732078 0 -0.094652802 1.0027701 1.0027701 + 2100 0.34552238 0 -0.076729261 1.0083102 1.0027701 + 2200 0.34893142 0 -0.036853228 1.0083102 1.0083102 + 2300 0.35379341 0 0.021124847 1.0193906 1.0027701 + 2400 0.34829744 0 0.09230184 1.0027701 1.0027701 + 2500 0.33038141 0 0.1399855 1.0027701 1.0083102 + 2600 0.30983019 0 0.12754742 1.0083102 1.0027701 + 2700 0.32992561 0 0.10485138 1.0193906 1.0027701 + 2800 0.34604747 0 0.066174138 1.0083102 1.0027701 + 2900 0.3444791 0 0.036590652 1.0083102 1.0083102 + 3000 0.34721342 0 -0.023793368 1.0138504 1.0027701 + 3100 0.33404314 0 -0.08374223 1.0083102 1.0027701 + 3200 0.33019355 0 -0.12715599 1.0083102 1.0027701 + 3300 0.33515177 0 -0.12217394 1.0083102 1.0027701 + 3400 0.33628481 0 -0.070877624 1.0083102 1.0027701 + 3500 0.34257038 0 -0.021612062 1.0027701 1.0027701 + 3600 0.32838009 0 0.030131228 1.0027701 1.0027701 + 3700 0.34462142 0 0.074586378 1.0138504 1.0027701 + 3800 0.30891825 0 0.10605673 1.0138504 1.0027701 + 3900 0.33847951 0 0.13956139 1.0027701 1.0027701 + 4000 0.32952079 0 0.12688129 1.0027701 1.0027701 + 4100 0.32646772 0 0.081089042 1.0083102 1.0027701 + 4200 0.35399503 0 0.013422873 1.0027701 1.0027701 + 4300 0.33154914 0 -0.050919508 1.0027701 1.0083102 + 4400 0.34113556 0 -0.083171 1.0249307 1.0027701 + 4500 0.32651708 0 -0.1063133 1.0193906 1.0027701 + 4600 0.34359609 0 -0.1076395 1.0027701 1.0027701 + 4700 0.34973537 0 -0.088231606 1.0138504 1.0027701 + 4800 0.35198515 0 -0.020901044 1.0027701 1.0027701 + 4900 0.35187284 0 0.043645941 1.0193906 1.0027701 + 5000 0.34887336 0 0.095698609 1.0027701 1.0027701 + 5100 0.30308163 0 0.11649328 1.0138504 1.0027701 + 5200 0.32401285 0 0.12072411 1.0083102 1.0083102 + 5300 0.33025072 0 0.10933161 1.0138504 1.0027701 + 5400 0.33288012 0 0.078356448 1.0083102 1.0027701 + 5500 0.35142492 0 0.036958063 1.0027701 1.0027701 + 5600 0.35125368 0 -0.041371343 1.0193906 1.0027701 + 5700 0.34547744 0 -0.096450846 1.0193906 1.0027701 + 5800 0.30939887 0 -0.12356656 1.0027701 1.0083102 + 5900 0.32315628 0 -0.11338676 1.0083102 1.0027701 + 6000 0.34117485 0 -0.066198961 1.0027701 1.0027701 + 6100 0.35298043 0 -0.016172816 1.0138504 1.0027701 + 6200 0.35130653 0 0.027660468 1.0027701 1.0027701 + 6300 0.35398766 0 0.087221238 1.0027701 1.0027701 + 6400 0.30963379 0 0.11990957 1.0138504 1.0027701 + 6500 0.3174541 0 0.14103528 1.0083102 1.0083102 + 6600 0.31989791 0 0.11575506 1.0083102 1.0083102 + 6700 0.33811477 0 0.060747353 1.0083102 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0.35120027 0 0.084897432 1.0027701 1.0027701 + 10700 0.33129697 0 0.0053089279 1.0138504 1.0027701 + 10800 0.36028769 0 -0.04280715 1.0083102 1.0027701 + 10900 0.35552287 0 -0.084955999 1.0138504 1.0027701 + 11000 0.3406024 0 -0.096554577 1.0027701 1.0027701 + 11100 0.33041202 0 -0.10703492 1.0138504 1.0027701 + 11200 0.32442686 0 -0.084328121 1.0193906 1.0027701 + 11300 0.35952468 0 -0.020191965 1.0083102 1.0027701 + 11400 0.34610624 0 0.03440148 1.0138504 1.0027701 + 11500 0.3415612 0 0.1041929 1.0027701 1.0027701 + 11600 0.34040042 0 0.13215705 1.0138504 1.0027701 + 11700 0.33555094 0 0.12738686 1.0193906 1.0027701 + 11800 0.3458647 0 0.10963398 1.0027701 1.0083102 + 11900 0.33836678 0 0.067253864 1.0138504 1.0027701 + 12000 0.34853314 0 0.03201448 1.0027701 1.0027701 + 12100 0.34600048 0 -0.034833402 1.0083102 1.0027701 + 12200 0.33145631 0 -0.09865675 1.0083102 1.0027701 + 12300 0.32848884 0 -0.1248489 1.0083102 1.0027701 + 12400 0.3321344 0 -0.11266575 1.0027701 1.0083102 + 12500 0.32622305 0 -0.061634993 1.0083102 1.0083102 + 12600 0.36213537 0 -0.0090593315 1.0138504 1.0027701 + 12700 0.34673866 0 0.036734645 1.0138504 1.0027701 + 12800 0.34606618 0 0.086267678 1.0138504 1.0027701 + 12900 0.34271431 0 0.12415522 1.0027701 1.0027701 + 13000 0.31993287 0 0.13879926 1.0027701 1.0083102 + 13100 0.3422918 0 0.11978905 1.0083102 1.0027701 + 13200 0.33055236 0 0.062620483 1.0083102 1.0027701 + 13300 0.34652207 0 0.0043833459 1.0138504 1.0027701 + 13400 0.33574661 0 -0.04691024 1.0027701 1.0027701 + 13500 0.33940837 0 -0.074241604 1.0027701 1.0083102 + 13600 0.32093414 0 -0.1078027 1.0138504 1.0083102 + 13700 0.34336597 0 -0.10544097 1.0027701 1.0027701 + 13800 0.35806461 0 -0.072531559 1.0027701 1.0027701 + 13900 0.35209713 0 -0.018851408 1.0083102 1.0083102 + 14000 0.35702629 0 0.061046366 1.0027701 1.0027701 + 14100 0.33234093 0 0.094086465 1.0027701 1.0027701 + 14200 0.3459466 0 0.12186656 1.0027701 1.0027701 + 14300 0.3327428 0 0.11396572 1.0027701 1.0027701 + 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1.0083102 1.0027701 + 29400 0.34846892 0 0.020765104 1.0027701 1.0027701 + 29500 0.3416255 0 0.022650856 1.0083102 1.0027701 + 29600 0.33725496 0 0.020693083 1.0027701 1.0027701 + 29700 0.34480638 0 0.024317128 1.0138504 1.0027701 + 29800 0.31459471 0 0.023097895 1.0027701 1.0027701 + 29900 0.33014448 0 0.03114046 1.0138504 1.0027701 + 30000 0.33741498 0 0.015624314 1.0083102 1.0027701 + 30100 0.32598657 0 -0.0018860541 1.0138504 1.0027701 + 30200 0.34855815 0 0.0017983372 1.0027701 1.0027701 + 30300 0.33375921 0 0.0010991235 1.0083102 1.0083102 + 30400 0.35008944 0 -0.0027316177 1.0027701 1.0027701 + 30500 0.33279729 0 -0.0035788551 1.0027701 1.0027701 + 30600 0.33868746 0 -0.0016249482 1.0027701 1.0027701 + 30700 0.33597034 0 -0.0014524001 1.0193906 1.0083102 + 30800 0.3227257 0 0.016353457 1.0193906 1.0027701 + 30900 0.32676516 0 0.027396654 1.0027701 1.0027701 + 31000 0.34083982 0 0.031606413 1.0138504 1.0083102 + 31100 0.32165238 0 0.013583368 1.0027701 1.0027701 + 31200 0.3428492 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33100 0.33570882 0 -0.0051942206 1.0027701 1.0027701 + 33200 0.34320894 0 -0.011515281 1.0138504 1.0027701 + 33300 0.32794746 0 -0.0018153673 1.0027701 1.0027701 + 33400 0.33060982 0 0.027118146 1.0027701 1.0027701 + 33500 0.33641809 0 0.02143035 1.0083102 1.0027701 + 33600 0.33643061 0 0.020833068 1.0083102 1.0027701 + 33700 0.3485949 0 0.030918751 1.0083102 1.0027701 + 33800 0.3283985 0 0.01947613 1.0193906 1.0027701 + 33900 0.31959761 0 0.021128147 1.0027701 1.0027701 + 34000 0.33897984 0 0.015270986 1.0027701 1.0083102 + 34100 0.32392267 0 0.0020130852 1.0083102 1.0027701 + 34200 0.33084514 0 -0.024316708 1.0027701 1.0027701 + 34300 0.3342259 0 -0.0059047764 1.0138504 1.0027701 + 34400 0.33385098 0 0.0063818721 1.0027701 1.0027701 + 34500 0.33255603 0 -0.01023837 1.0027701 1.0083102 + 34600 0.34766173 0 0.0056703013 1.0083102 1.0027701 + 34700 0.339822 0 0.0061648559 1.0083102 1.0027701 + 34800 0.33902329 0 0.030037037 1.0027701 1.0083102 + 34900 0.3216153 0 0.027996689 1.0027701 1.0027701 + 35000 0.32701056 0 0.024778517 1.0083102 1.0027701 + 35100 0.3124942 0 0.011316548 1.0027701 1.0027701 + 35200 0.34486416 0 0.011670127 1.0027701 1.0027701 + 35300 0.33275353 0 0.020491246 1.0027701 1.0027701 + 35400 0.33618763 0 0.014678874 1.0083102 1.0027701 + 35500 0.32352282 0 -0.018568683 1.0027701 1.0027701 + 35600 0.32617903 0 -0.012796912 1.0083102 1.0027701 + 35700 0.32378048 0 -0.021318585 1.0027701 1.0083102 + 35800 0.3371086 0 -0.0023678632 1.0027701 1.0083102 + 35900 0.33818476 0 0.011197742 1.0083102 1.0027701 + 36000 0.35142144 0 0.022520935 1.0083102 1.0027701 + 36100 0.35147297 0 0.020277852 1.0083102 1.0027701 + 36200 0.33489465 0 0.014564878 1.0193906 1.0027701 + 36300 0.33841515 0 0.036439962 1.0027701 1.0027701 + 36400 0.32301096 0 0.019966746 1.0027701 1.0027701 + 36500 0.35612028 0 0.036509556 1.0027701 1.0027701 + 36600 0.33841597 0 -0.0042180605 1.0083102 1.0083102 + 36700 0.34477654 0 -0.0052770853 1.0193906 1.0083102 + 36800 0.33804317 0 -0.013751733 1.0027701 1.0027701 + 36900 0.35003816 0 -0.0021184393 1.0027701 1.0027701 + 37000 0.32965041 0 -0.020900951 1.0083102 1.0027701 + 37100 0.34653095 0 -0.013667977 1.0027701 1.0027701 + 37200 0.35019871 0 -0.0071740923 1.0027701 1.0027701 + 37300 0.34859745 0 0.02006041 1.0138504 1.0027701 + 37400 0.35739859 0 0.020892822 1.0083102 1.0027701 + 37500 0.34128859 0 0.041072111 1.0083102 1.0083102 + 37600 0.33781905 0 0.023376738 1.0083102 1.0083102 + 37700 0.32961874 0 0.030953741 1.0138504 1.0027701 + 37800 0.343987 0 0.029579795 1.0083102 1.0027701 + 37900 0.33610448 0 0.036836828 1.0138504 1.0027701 + 38000 0.32757228 0 0.020902031 1.0027701 1.0027701 + 38100 0.32735808 0 0.019544751 1.0138504 1.0083102 + 38200 0.35646953 0 0.044607528 1.0027701 1.0083102 + 38300 0.32509773 0 0.03610738 1.0138504 1.0027701 + 38400 0.32111741 0 0.034474043 1.0083102 1.0083102 + 38500 0.30590608 0 0.053461212 1.0083102 1.0027701 + 38600 0.32322402 0 0.053453832 1.0138504 1.0083102 + 38700 0.33843057 0 0.076264534 1.0027701 1.0027701 + 38800 0.31350741 0 0.064733869 1.0083102 1.0027701 + 38900 0.31943061 0 0.067836769 1.0083102 1.0027701 + 39000 0.33775583 0 0.0788316 1.0083102 1.0083102 + 39100 0.34256036 0 0.075874935 1.0027701 1.0027701 + 39200 0.33128527 0 0.071610976 1.0193906 1.0027701 + 39300 0.34519653 0 0.046257301 1.0083102 1.0083102 + 39400 0.34351844 0 0.052422917 1.0027701 1.0027701 + 39500 0.35716037 0 0.048916058 1.0083102 1.0027701 + 39600 0.34000737 0 0.016149089 1.0083102 1.0027701 + 39700 0.34587892 0 0.021619621 1.0083102 1.0083102 + 39800 0.34878036 0 0.0092881327 1.0083102 1.0027701 + 39900 0.35225411 0 -0.011341599 1.0083102 1.0027701 + 40000 0.36309266 0 0.0050869295 1.0304709 1.0027701 +Loop time of 1.30389 on 2 procs for 40000 steps with 361 atoms + +Performance: 13252650.572 tau/day, 30677.432 timesteps/s +97.6% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.041365 | 0.041785 | 0.042204 | 0.2 | 3.20 +Bond | 0.35501 | 0.37082 | 0.38664 | 2.6 | 28.44 +Neigh | 0.30901 | 0.31013 | 0.31125 | 0.2 | 23.78 +Comm | 0.12939 | 0.15871 | 0.18803 | 7.4 | 12.17 +Output | 0.00489 | 0.005671 | 0.0064521 | 1.0 | 0.43 +Modify | 0.28208 | 0.28362 | 0.28516 | 0.3 | 21.75 +Other | | 0.1332 | | | 10.21 + +Nlocal: 180.5 ave 181 max 180 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 52.5 ave 53 max 52 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 0 +Ave neighs/atom = 0 +Ave special neighs/atom = 31.0249 +Neighbor list builds = 3079 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/balance/log.5Oct16.balance.bond.slow.g++.4 b/examples/balance/log.27Nov18.balance.bond.slow.g++.4 similarity index 85% rename from examples/balance/log.5Oct16.balance.bond.slow.g++.4 rename to examples/balance/log.27Nov18.balance.bond.slow.g++.4 index 7e5051624237941c58e24d3c1480719336018eff..c799657e535c0ac2f3e66ffc79d5abd100e917bf 100644 --- a/examples/balance/log.5Oct16.balance.bond.slow.g++.4 +++ b/examples/balance/log.27Nov18.balance.bond.slow.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d circle of particles inside a box with LJ walls variable b index 0 @@ -31,6 +32,7 @@ region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) region circle sphere 11 6.7735026918962581988 0.0 10 create_atoms 1 region circle Created 361 atoms + Time spent = 0.000665188 secs mass 1 1.0 velocity all create 0.5 87287 loop geom @@ -44,14 +46,24 @@ pair_coeff 1 1 10.0 1.0 2.5 bond_style harmonic bond_coeff 1 10.0 1.2 -create_bonds all all 1 1.0 1.5 +create_bonds many all all 1 1.0 1.5 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 42 29 1 + binsize = 1.4, bins = 42 29 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command create_bonds, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard Added 1014 bonds, new total = 1014 6 = max # of 1-2 neighbors 30 = max # of 1-3 neighbors @@ -84,106 +96,111 @@ thermo 100 run 40000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 42 29 1 -Memory usage per processor = 6.41878 Mbytes + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.048 | 7.096 Mbytes Step Temp E_pair Press f_10[3] f_10 0 0.57437856 0 0.26099453 3.2354571 1.0526316 100 0.29756515 0 0.10149401 1.0193906 1.0083102 - 200 0.35394813 0 0.075159099 1.0304709 1.0083102 - 300 0.39245849 0 0.033002384 1.0304709 1.0193906 + 200 0.35394813 0 0.075159099 1.0304709 1.0193906 + 300 0.39245849 0 0.033002384 1.0083102 1.0193906 400 0.34078347 0 -0.020825841 1.0304709 1.0083102 500 0.35201095 0 -0.062637506 1.0193906 1.0083102 600 0.34014717 0 -0.11122965 1.0415512 1.0083102 700 0.3323524 0 -0.11598015 1.0193906 1.0083102 - 800 0.35116047 0 -0.096162395 1.0083102 1.0193906 + 800 0.35116047 0 -0.096162395 1.0193906 1.0193906 900 0.35695352 0 -0.01385176 1.0526316 1.0193906 1000 0.36986539 0 0.056772858 1.0083102 1.0083102 - 1100 0.34584644 0 0.084941323 1.0193906 1.0083102 - 1200 0.31921435 0 0.10545078 1.0415512 1.0193906 - 1300 0.32952819 0 0.124902 1.0083102 1.0083102 + 1100 0.34584644 0 0.084941323 1.0304709 1.0083102 + 1200 0.31921435 0 0.10545078 1.0415512 1.0083102 + 1300 0.32952819 0 0.124902 1.0083102 1.0193906 1400 0.34497365 0 0.12662081 1.0193906 1.0083102 - 1500 0.33429243 0 0.096230972 1.0526316 1.0193906 + 1500 0.33429243 0 0.096230972 1.0193906 1.0193906 1600 0.33765387 0 0.025800542 1.0304709 1.0083102 1700 0.35134464 0 -0.04422593 1.0415512 1.0083102 - 1800 0.35003859 0 -0.096745576 1.0304709 1.0193906 + 1800 0.35003859 0 -0.096745576 1.0304709 1.0083102 1900 0.33839618 0 -0.095465943 1.0193906 1.0083102 2000 0.33732078 0 -0.094652802 1.0083102 1.0083102 2100 0.34552238 0 -0.076729261 1.0304709 1.0083102 - 2200 0.34893142 0 -0.036853228 1.0304709 1.0193906 - 2300 0.35379341 0 0.021124847 1.0304709 1.0304709 - 2400 0.34829744 0 0.09230184 1.0304709 1.0193906 + 2200 0.34893142 0 -0.036853228 1.0304709 1.0083102 + 2300 0.35379341 0 0.021124847 1.0304709 1.0193906 + 2400 0.34829744 0 0.09230184 1.0304709 1.0083102 2500 0.33038141 0 0.1399855 1.0193906 1.0193906 - 2600 0.30983019 0 0.12754742 1.0193906 1.0083102 - 2700 0.32992561 0 0.10485138 1.0415512 1.0304709 + 2600 0.30983019 0 0.12754742 1.0083102 1.0083102 + 2700 0.32992561 0 0.10485138 1.0415512 1.0083102 2800 0.34604747 0 0.066174138 1.0083102 1.0083102 2900 0.3444791 0 0.036590652 1.0193906 1.0193906 - 3000 0.34721342 0 -0.023793368 1.0193906 1.0083102 + 3000 0.34721342 0 -0.023793368 1.0193906 1.0193906 3100 0.33404314 0 -0.08374223 1.0415512 1.0083102 - 3200 0.33019355 0 -0.12715599 1.0083102 1.0083102 + 3200 0.33019355 0 -0.12715599 1.0083102 1.0304709 3300 0.33515177 0 -0.12217394 1.0193906 1.0083102 3400 0.33628481 0 -0.070877624 1.0193906 1.0083102 3500 0.34257038 0 -0.021612062 1.0304709 1.0083102 3600 0.32838009 0 0.030131228 1.0083102 1.0083102 - 3700 0.34462142 0 0.074586378 1.0415512 1.0083102 + 3700 0.34462142 0 0.074586378 1.0526316 1.0193906 3800 0.30891825 0 0.10605673 1.0304709 1.0083102 - 3900 0.33847951 0 0.13956139 1.0415512 1.0193906 + 3900 0.33847951 0 0.13956139 1.0083102 1.0083102 4000 0.32952079 0 0.12688129 1.0193906 1.0304709 4100 0.32646772 0 0.081089042 1.0304709 1.0193906 4200 0.35399503 0 0.013422873 1.0083102 1.0083102 - 4300 0.33154914 0 -0.050919508 1.0083102 1.0193906 - 4400 0.34113556 0 -0.083171 1.0415512 1.0083102 - 4500 0.32651708 0 -0.1063133 1.0193906 1.0083102 - 4600 0.34359609 0 -0.1076395 1.0083102 1.0193906 + 4300 0.33154914 0 -0.050919508 1.0193906 1.0193906 + 4400 0.34113556 0 -0.083171 1.0304709 1.0083102 + 4500 0.32651708 0 -0.1063133 1.0304709 1.0083102 + 4600 0.34359609 0 -0.1076395 1.0083102 1.0083102 4700 0.34973537 0 -0.088231606 1.0415512 1.0083102 4800 0.35198515 0 -0.020901044 1.0415512 1.0083102 - 4900 0.35187284 0 0.043645941 1.0193906 1.0083102 + 4900 0.35187284 0 0.043645941 1.0415512 1.0083102 5000 0.34887336 0 0.095698609 1.0193906 1.0083102 - 5100 0.30308163 0 0.11649328 1.0083102 1.0083102 + 5100 0.30308163 0 0.11649328 1.0193906 1.0083102 5200 0.32401285 0 0.12072411 1.0193906 1.0083102 - 5300 0.33025072 0 0.10933161 1.0304709 1.0083102 + 5300 0.33025072 0 0.10933161 1.0193906 1.0083102 5400 0.33288012 0 0.078356448 1.0083102 1.0193906 5500 0.35142492 0 0.036958063 1.0193906 1.0083102 5600 0.35125368 0 -0.041371343 1.0304709 1.0083102 5700 0.34547744 0 -0.096450846 1.0637119 1.0083102 - 5800 0.30939887 0 -0.12356656 1.0083102 1.0083102 - 5900 0.32315628 0 -0.11338676 1.0193906 1.0304709 - 6000 0.34117485 0 -0.066198961 1.0193906 1.0193906 + 5800 0.30939887 0 -0.12356656 1.0083102 1.0193906 + 5900 0.32315628 0 -0.11338676 1.0193906 1.0193906 + 6000 0.34117485 0 -0.066198961 1.0193906 1.0083102 6100 0.35298043 0 -0.016172816 1.0304709 1.0193906 6200 0.35130653 0 0.027660468 1.0415512 1.0083102 - 6300 0.35398766 0 0.087221238 1.0083102 1.0193906 - 6400 0.30963379 0 0.11990957 1.0193906 1.0083102 + 6300 0.35398766 0 0.087221238 1.0083102 1.0083102 + 6400 0.30963379 0 0.11990957 1.0415512 1.0083102 6500 0.3174541 0 0.14103528 1.0193906 1.0193906 - 6600 0.31989791 0 0.11575506 1.0415512 1.0193906 - 6700 0.33811477 0 0.060747353 1.0083102 1.0193906 - 6800 0.3424043 0 0.010357152 1.0304709 1.0083102 + 6600 0.31989791 0 0.11575506 1.0304709 1.0193906 + 6700 0.33811477 0 0.060747353 1.0415512 1.0193906 + 6800 0.3424043 0 0.010357152 1.0193906 1.0083102 6900 0.34804319 0 -0.042621786 1.0193906 1.0083102 - 7000 0.35357865 0 -0.067248959 1.0304709 1.0083102 + 7000 0.35357865 0 -0.067248959 1.0083102 1.0083102 7100 0.33556885 0 -0.10983726 1.0193906 1.0083102 7200 0.33531101 0 -0.112179 1.0304709 1.0083102 7300 0.35742607 0 -0.078405267 1.0304709 1.0193906 7400 0.34577559 0 -0.01985432 1.0193906 1.0083102 7500 0.3498641 0 0.052289439 1.0526316 1.0083102 7600 0.33773715 0 0.092939035 1.0083102 1.0193906 - 7700 0.33093497 0 0.11924405 1.0193906 1.0083102 + 7700 0.33093497 0 0.11924405 1.0304709 1.0083102 7800 0.31435814 0 0.12701724 1.0083102 1.0304709 - 7900 0.33132217 0 0.10793075 1.0193906 1.0083102 - 8000 0.33451798 0 0.077993125 1.0304709 1.0083102 - 8100 0.35188371 0 0.019929977 1.0193906 1.0193906 + 7900 0.33132217 0 0.10793075 1.0083102 1.0083102 + 8000 0.33451798 0 0.077993125 1.0304709 1.0193906 + 8100 0.35188371 0 0.019929977 1.0193906 1.0083102 8200 0.33645742 0 -0.039302079 1.0193906 1.0193906 - 8300 0.3415632 0 -0.098067982 1.0304709 1.0083102 - 8400 0.30619282 0 -0.12952879 1.0193906 1.0193906 + 8300 0.3415632 0 -0.098067982 1.0193906 1.0083102 + 8400 0.30619282 0 -0.12952879 1.0304709 1.0193906 8500 0.34446484 0 -0.098084709 1.0083102 1.0083102 8600 0.33761673 0 -0.07069818 1.0193906 1.0083102 - 8700 0.34495452 0 -0.022458056 1.0193906 1.0193906 - 8800 0.33502983 0 0.027742411 1.0304709 1.0083102 - 8900 0.35418591 0 0.092390134 1.0083102 1.0083102 + 8700 0.34495452 0 -0.022458056 1.0193906 1.0083102 + 8800 0.33502983 0 0.027742411 1.0193906 1.0083102 + 8900 0.35418591 0 0.092390134 1.0083102 1.0193906 9000 0.31648387 0 0.12467398 1.0193906 1.0083102 - 9100 0.33994825 0 0.14460327 1.0193906 1.0193906 + 9100 0.33994825 0 0.14460327 1.0193906 1.0083102 9200 0.33822571 0 0.11273284 1.0193906 1.0083102 9300 0.33260773 0 0.060063671 1.0083102 1.0193906 9400 0.36140305 0 0.021427642 1.0193906 1.0083102 @@ -192,78 +209,78 @@ Step Temp E_pair Press f_10[3] f_10 9700 0.32088235 0 -0.12027075 1.0193906 1.0083102 9800 0.3320823 0 -0.11602794 1.0415512 1.0083102 9900 0.33916442 0 -0.080281044 1.0083102 1.0083102 - 10000 0.34852268 0 -0.01000914 1.0193906 1.0193906 + 10000 0.34852268 0 -0.01000914 1.0193906 1.0083102 10100 0.32955942 0 0.04258493 1.0083102 1.0083102 10200 0.34487898 0 0.086971308 1.0304709 1.0083102 - 10300 0.32325593 0 0.11558149 1.0304709 1.0083102 - 10400 0.30927871 0 0.12239437 1.0083102 1.0193906 + 10300 0.32325593 0 0.11558149 1.0304709 1.0193906 + 10400 0.30927871 0 0.12239437 1.0083102 1.0083102 10500 0.33176799 0 0.12285937 1.0193906 1.0083102 - 10600 0.35120027 0 0.084897432 1.0083102 1.0083102 + 10600 0.35120027 0 0.084897432 1.0415512 1.0083102 10700 0.33129697 0 0.0053089279 1.0193906 1.0193906 10800 0.36028769 0 -0.04280715 1.0193906 1.0083102 - 10900 0.35552287 0 -0.084955999 1.0193906 1.0304709 + 10900 0.35552287 0 -0.084955999 1.0193906 1.0193906 11000 0.3406024 0 -0.096554577 1.0083102 1.0083102 - 11100 0.33041202 0 -0.10703492 1.0304709 1.0083102 - 11200 0.32442686 0 -0.084328121 1.0304709 1.0083102 - 11300 0.35952468 0 -0.020191965 1.0304709 1.0193906 - 11400 0.34610624 0 0.03440148 1.0193906 1.0083102 - 11500 0.3415612 0 0.1041929 1.0193906 1.0193906 - 11600 0.34040042 0 0.13215705 1.0304709 1.0193906 - 11700 0.33555094 0 0.12738686 1.0083102 1.0304709 - 11800 0.3458647 0 0.10963398 1.0193906 1.0193906 + 11100 0.33041202 0 -0.10703492 1.0304709 1.0193906 + 11200 0.32442686 0 -0.084328121 1.0304709 1.0193906 + 11300 0.35952468 0 -0.020191965 1.0304709 1.0083102 + 11400 0.34610624 0 0.03440148 1.0193906 1.0193906 + 11500 0.3415612 0 0.1041929 1.0193906 1.0083102 + 11600 0.34040042 0 0.13215705 1.0304709 1.0083102 + 11700 0.33555094 0 0.12738686 1.0415512 1.0193906 + 11800 0.3458647 0 0.10963398 1.0083102 1.0193906 11900 0.33836678 0 0.067253864 1.0193906 1.0193906 12000 0.34853314 0 0.03201448 1.0193906 1.0083102 - 12100 0.34600048 0 -0.034833402 1.0304709 1.0083102 + 12100 0.34600048 0 -0.034833402 1.0304709 1.0193906 12200 0.33145631 0 -0.09865675 1.0193906 1.0193906 - 12300 0.32848884 0 -0.1248489 1.0193906 1.0193906 + 12300 0.32848884 0 -0.1248489 1.0193906 1.0083102 12400 0.3321344 0 -0.11266575 1.0083102 1.0083102 12500 0.32622305 0 -0.061634993 1.0304709 1.0083102 12600 0.36213537 0 -0.0090593315 1.0526316 1.0083102 12700 0.34673866 0 0.036734645 1.0193906 1.0083102 12800 0.34606618 0 0.086267678 1.0193906 1.0083102 - 12900 0.34271431 0 0.12415522 1.0304709 1.0083102 + 12900 0.34271431 0 0.12415522 1.0193906 1.0083102 13000 0.31993287 0 0.13879926 1.0193906 1.0193906 13100 0.3422918 0 0.11978905 1.0083102 1.0083102 - 13200 0.33055236 0 0.062620483 1.0193906 1.0083102 - 13300 0.34652207 0 0.0043833459 1.0304709 1.0193906 - 13400 0.33574661 0 -0.04691024 1.0304709 1.0193906 - 13500 0.33940837 0 -0.074241604 1.0304709 1.0193906 + 13200 0.33055236 0 0.062620483 1.0083102 1.0083102 + 13300 0.34652207 0 0.0043833459 1.0304709 1.0083102 + 13400 0.33574661 0 -0.04691024 1.0304709 1.0083102 + 13500 0.33940837 0 -0.074241604 1.0304709 1.0083102 13600 0.32093414 0 -0.1078027 1.0193906 1.0083102 13700 0.34336597 0 -0.10544097 1.0193906 1.0083102 13800 0.35806461 0 -0.072531559 1.0193906 1.0083102 - 13900 0.35209713 0 -0.018851408 1.0083102 1.0083102 + 13900 0.35209713 0 -0.018851408 1.0193906 1.0083102 14000 0.35702629 0 0.061046366 1.0083102 1.0083102 14100 0.33234093 0 0.094086465 1.0083102 1.0083102 - 14200 0.3459466 0 0.12186656 1.0193906 1.0083102 + 14200 0.3459466 0 0.12186656 1.0193906 1.0193906 14300 0.3327428 0 0.11396572 1.0193906 1.0083102 14400 0.32409443 0 0.10658903 1.0193906 1.0193906 - 14500 0.35022184 0 0.083558031 1.0083102 1.0193906 - 14600 0.34823843 0 0.024605569 1.0083102 1.0083102 + 14500 0.35022184 0 0.083558031 1.0083102 1.0083102 + 14600 0.34823843 0 0.024605569 1.0083102 1.0193906 14700 0.35298973 0 -0.040418888 1.0193906 1.0083102 14800 0.33679845 0 -0.10067728 1.0193906 1.0083102 - 14900 0.32790966 0 -0.10925568 1.0193906 1.0083102 + 14900 0.32790966 0 -0.10925568 1.0193906 1.0193906 15000 0.34208495 0 -0.09568004 1.0193906 1.0083102 15100 0.33647529 0 -0.055652929 1.0083102 1.0083102 - 15200 0.35328398 0 -0.020236536 1.0193906 1.0193906 - 15300 0.34252669 0 0.026434179 1.0083102 1.0193906 + 15200 0.35328398 0 -0.020236536 1.0415512 1.0193906 + 15300 0.34252669 0 0.026434179 1.0304709 1.0083102 15400 0.34409435 0 0.094410599 1.0304709 1.0083102 - 15500 0.32288994 0 0.12034455 1.0415512 1.0083102 + 15500 0.32288994 0 0.12034455 1.0304709 1.0193906 15600 0.32109689 0 0.13645185 1.0193906 1.0083102 - 15700 0.33681572 0 0.098607746 1.0415512 1.0083102 - 15800 0.33635195 0 0.05570715 1.0193906 1.0193906 - 15900 0.34289757 0 0.013849092 1.0304709 1.0193906 + 15700 0.33681572 0 0.098607746 1.0415512 1.0193906 + 15800 0.33635195 0 0.05570715 1.0193906 1.0083102 + 15900 0.34289757 0 0.013849092 1.0304709 1.0083102 16000 0.34225547 0 -0.035597548 1.0304709 1.0083102 16100 0.33660991 0 -0.076931881 1.0193906 1.0193906 - 16200 0.32802152 0 -0.12765884 1.0083102 1.0083102 + 16200 0.32802152 0 -0.12765884 1.0083102 1.0193906 16300 0.3469374 0 -0.10785455 1.0083102 1.0083102 16400 0.34053641 0 -0.070259853 1.0193906 1.0083102 - 16500 0.34610591 0 -0.014315306 1.0193906 1.0083102 + 16500 0.34610591 0 -0.014315306 1.0193906 1.0193906 16600 0.35109001 0 0.041251169 1.0304709 1.0083102 16700 0.34336905 0 0.077996627 1.0193906 1.0083102 16800 0.33277414 0 0.11053634 1.0083102 1.0083102 16900 0.32183338 0 0.11680626 1.0193906 1.0083102 17000 0.34044352 0 0.10806555 1.0193906 1.0083102 - 17100 0.32967873 0 0.067759786 1.0304709 1.0193906 + 17100 0.32967873 0 0.067759786 1.0193906 1.0193906 17200 0.36172278 0 -0.0048631904 1.0304709 1.0083102 17300 0.35619435 0 -0.04215545 1.0193906 1.0083102 17400 0.34540936 0 -0.093994174 1.0193906 1.0083102 @@ -271,13 +288,13 @@ Step Temp E_pair Press f_10[3] f_10 17600 0.3544756 0 -0.085660403 1.0193906 1.0083102 17700 0.34505209 0 -0.069640515 1.0304709 1.0193906 17800 0.36291124 0 -0.0063088133 1.0083102 1.0193906 - 17900 0.34255705 0 0.046794555 1.0304709 1.0083102 + 17900 0.34255705 0 0.046794555 1.0304709 1.0193906 18000 0.34163238 0 0.11767705 1.0193906 1.0193906 18100 0.3466445 0 0.1351712 1.0415512 1.0193906 18200 0.33037668 0 0.12703659 1.0083102 1.0083102 18300 0.33677404 0 0.10956306 1.0083102 1.0304709 18400 0.34978954 0 0.087193072 1.0193906 1.0193906 - 18500 0.33354363 0 0.051095814 1.0526316 1.0083102 + 18500 0.33354363 0 0.051095814 1.0526316 1.0193906 18600 0.34651729 0 0.0056245561 1.0304709 1.0193906 18700 0.32622232 0 -0.047319269 1.0083102 1.0193906 18800 0.32978847 0 -0.054929416 1.0304709 1.0193906 @@ -298,12 +315,12 @@ Step Temp E_pair Press f_10[3] f_10 20300 0.34195438 0 0.072811099 1.0304709 1.0193906 20400 0.31249563 0 0.10063541 1.0415512 1.0083102 20500 0.31544938 0 0.1405794 1.0083102 1.0083102 - 20600 0.30071644 0 0.12763486 1.0193906 1.0304709 + 20600 0.30071644 0 0.12763486 1.0193906 1.0193906 20700 0.2890265 0 0.1136651 1.0083102 1.0083102 20800 0.28962296 0 0.094481978 1.0193906 1.0083102 20900 0.29447212 0 0.0967165 1.0193906 1.0193906 21000 0.31159961 0 0.067307231 1.0083102 1.0083102 - 21100 0.30490648 0 0.017689358 1.0083102 1.0193906 + 21100 0.30490648 0 0.017689358 1.0083102 1.0304709 21200 0.30687262 0 -0.016055512 1.0193906 1.0193906 21300 0.30083286 0 -0.0014988997 1.0193906 1.0083102 21400 0.32070426 0 0.015960302 1.0083102 1.0083102 @@ -316,7 +333,7 @@ Step Temp E_pair Press f_10[3] f_10 22100 0.34857705 0 0.032731746 1.0193906 1.0083102 22200 0.34750227 0 0.0056917695 1.0193906 1.0083102 22300 0.34766017 0 -0.0027090483 1.0193906 1.0083102 - 22400 0.33426062 0 -0.023196063 1.0304709 1.0193906 + 22400 0.33426062 0 -0.023196063 1.0304709 1.0083102 22500 0.34174625 0 -0.025019717 1.0083102 1.0083102 22600 0.3356145 0 -0.029707418 1.0304709 1.0193906 22700 0.3362653 0 -0.035815733 1.0193906 1.0193906 @@ -328,13 +345,13 @@ Step Temp E_pair Press f_10[3] f_10 23300 0.32965664 0 0.035989589 1.0193906 1.0083102 23400 0.30927749 0 0.024581106 1.0193906 1.0083102 23500 0.32890632 0 0.01092479 1.0304709 1.0193906 - 23600 0.34137438 0 0.0094839745 1.0193906 1.0083102 + 23600 0.34137438 0 0.0094839745 1.0193906 1.0193906 23700 0.34512638 0 -0.012392771 1.0304709 1.0193906 - 23800 0.31781354 0 -0.012908449 1.0193906 1.0193906 + 23800 0.31781354 0 -0.012908449 1.0193906 1.0083102 23900 0.32405513 0 -0.015018071 1.0415512 1.0193906 24000 0.33549728 0 -0.012812915 1.0193906 1.0193906 - 24100 0.31368736 0 -0.020818372 1.0304709 1.0193906 - 24200 0.33533836 0 0.0056121057 1.0083102 1.0083102 + 24100 0.31368736 0 -0.020818372 1.0083102 1.0083102 + 24200 0.33533836 0 0.0056121057 1.0304709 1.0193906 24300 0.32530627 0 0.018183931 1.0415512 1.0083102 24400 0.31930662 0 0.027446878 1.0083102 1.0193906 24500 0.33540302 0 0.040307455 1.0304709 1.0083102 @@ -344,14 +361,14 @@ Step Temp E_pair Press f_10[3] f_10 24900 0.34727253 0 0.01670543 1.0193906 1.0083102 25000 0.35120105 0 0.0038617562 1.0193906 1.0083102 25100 0.32706871 0 -0.021196623 1.0415512 1.0193906 - 25200 0.32915282 0 -0.017146508 1.0193906 1.0083102 - 25300 0.32577518 0 -0.01312495 1.0193906 1.0304709 - 25400 0.33286855 0 0.0014726193 1.0193906 1.0193906 + 25200 0.32915282 0 -0.017146508 1.0083102 1.0193906 + 25300 0.32577518 0 -0.01312495 1.0193906 1.0083102 + 25400 0.33286855 0 0.0014726193 1.0415512 1.0193906 25500 0.33002601 0 0.0080974022 1.0193906 1.0083102 25600 0.34127655 0 0.014296091 1.0526316 1.0083102 - 25700 0.34048065 0 0.022513032 1.0193906 1.0193906 - 25800 0.33029079 0 0.038733531 1.0193906 1.0083102 - 25900 0.33031324 0 0.026156982 1.0304709 1.0193906 + 25700 0.34048065 0 0.022513032 1.0193906 1.0083102 + 25800 0.33029079 0 0.038733531 1.0526316 1.0083102 + 25900 0.33031324 0 0.026156982 1.0083102 1.0193906 26000 0.32967371 0 0.028727383 1.0083102 1.0193906 26100 0.33775718 0 0.015607478 1.0083102 1.0193906 26200 0.35097144 0 0.012291703 1.0083102 1.0083102 @@ -360,20 +377,20 @@ Step Temp E_pair Press f_10[3] f_10 26500 0.33580127 0 -0.0074168555 1.0193906 1.0193906 26600 0.33063188 0 -0.020378601 1.0083102 1.0193906 26700 0.33581846 0 -0.00084397268 1.0083102 1.0193906 - 26800 0.32998532 0 0.015932208 1.0304709 1.0304709 + 26800 0.32998532 0 0.015932208 1.0304709 1.0193906 26900 0.33825444 0 0.010428603 1.0304709 1.0083102 - 27000 0.32081518 0 0.019818223 1.0304709 1.0193906 + 27000 0.32081518 0 0.019818223 1.0415512 1.0193906 27100 0.31448098 0 0.020093416 1.0193906 1.0083102 - 27200 0.32643684 0 0.021934917 1.0083102 1.0083102 + 27200 0.32643684 0 0.021934917 1.0193906 1.0083102 27300 0.33289466 0 0.023713072 1.0415512 1.0083102 27400 0.32310744 0 0.024110945 1.0415512 1.0083102 - 27500 0.33115619 0 0.0025776713 1.0304709 1.0083102 - 27600 0.33295887 0 -0.010710764 1.0304709 1.0193906 - 27700 0.32968876 0 -0.0064595905 1.0193906 1.0083102 + 27500 0.33115619 0 0.0025776713 1.0304709 1.0193906 + 27600 0.33295887 0 -0.010710764 1.0193906 1.0193906 + 27700 0.32968876 0 -0.0064595905 1.0193906 1.0193906 27800 0.34064581 0 -0.0086519116 1.0193906 1.0083102 - 27900 0.33559187 0 -0.0055753593 1.0083102 1.0083102 + 27900 0.33559187 0 -0.0055753593 1.0526316 1.0083102 28000 0.32300727 0 -0.0004153384 1.0304709 1.0083102 - 28100 0.32147461 0 -0.0058543412 1.0083102 1.0193906 + 28100 0.32147461 0 -0.0058543412 1.0083102 1.0083102 28200 0.35532383 0 0.013646951 1.0304709 1.0083102 28300 0.31507942 0 0.026532255 1.0415512 1.0193906 28400 0.32711006 0 0.033214981 1.0193906 1.0083102 @@ -396,66 +413,66 @@ Step Temp E_pair Press f_10[3] f_10 30100 0.32598657 0 -0.0018860541 1.0415512 1.0193906 30200 0.34855815 0 0.0017983372 1.0083102 1.0083102 30300 0.33375921 0 0.0010991235 1.0083102 1.0193906 - 30400 0.35008944 0 -0.0027316177 1.0415512 1.0083102 + 30400 0.35008944 0 -0.0027316177 1.0193906 1.0083102 30500 0.33279729 0 -0.0035788551 1.0193906 1.0193906 30600 0.33868746 0 -0.0016249482 1.0083102 1.0193906 30700 0.33597034 0 -0.0014524001 1.0193906 1.0193906 - 30800 0.3227257 0 0.016353457 1.0415512 1.0193906 + 30800 0.3227257 0 0.016353457 1.0193906 1.0193906 30900 0.32676516 0 0.027396654 1.0193906 1.0083102 31000 0.34083982 0 0.031606413 1.0415512 1.0193906 - 31100 0.32165238 0 0.013583368 1.0193906 1.0083102 - 31200 0.3428492 0 0.020486611 1.0304709 1.0193906 + 31100 0.32165238 0 0.013583368 1.0083102 1.0083102 + 31200 0.3428492 0 0.020486611 1.0304709 1.0083102 31300 0.32372541 0 0.01215566 1.0083102 1.0083102 31400 0.32734692 0 0.016229397 1.0083102 1.0083102 31500 0.33089262 0 0.0060426618 1.0083102 1.0083102 31600 0.34273493 0 -0.013456537 1.0083102 1.0193906 - 31700 0.32723905 0 -0.019243766 1.0193906 1.0193906 + 31700 0.32723905 0 -0.019243766 1.0193906 1.0083102 31800 0.33636488 0 0.0027814902 1.0083102 1.0083102 - 31900 0.32834805 0 0.00706877 1.0083102 1.0083102 + 31900 0.32834805 0 0.00706877 1.0083102 1.0193906 32000 0.33995148 0 0.0018383309 1.0193906 1.0193906 32100 0.33412282 0 0.0076455933 1.0083102 1.0083102 32200 0.34334884 0 0.023586129 1.0083102 1.0083102 32300 0.32778925 0 0.020564321 1.0193906 1.0083102 32400 0.33163443 0 0.038878463 1.0193906 1.0083102 - 32500 0.32290345 0 0.022247461 1.0193906 1.0193906 - 32600 0.34113954 0 0.010966365 1.0304709 1.0083102 + 32500 0.32290345 0 0.022247461 1.0193906 1.0083102 + 32600 0.34113954 0 0.010966365 1.0304709 1.0193906 32700 0.33390633 0 0.0037777555 1.0193906 1.0083102 32800 0.34385341 0 0.010556575 1.0193906 1.0193906 - 32900 0.32137047 0 0.00022027143 1.0526316 1.0193906 - 33000 0.32079172 0 -0.017261272 1.0193906 1.0193906 + 32900 0.32137047 0 0.00022027143 1.0304709 1.0193906 + 33000 0.32079172 0 -0.017261272 1.0193906 1.0083102 33100 0.33570882 0 -0.0051942206 1.0083102 1.0083102 - 33200 0.34320894 0 -0.011515281 1.0304709 1.0193906 - 33300 0.32794746 0 -0.0018153673 1.0083102 1.0083102 + 33200 0.34320894 0 -0.011515281 1.0193906 1.0083102 + 33300 0.32794746 0 -0.0018153673 1.0083102 1.0193906 33400 0.33060982 0 0.027118146 1.0193906 1.0083102 - 33500 0.33641809 0 0.02143035 1.0083102 1.0083102 - 33600 0.33643061 0 0.020833068 1.0193906 1.0083102 + 33500 0.33641809 0 0.02143035 1.0083102 1.0193906 + 33600 0.33643061 0 0.020833068 1.0304709 1.0083102 33700 0.3485949 0 0.030918751 1.0193906 1.0083102 33800 0.3283985 0 0.01947613 1.0193906 1.0083102 - 33900 0.31959761 0 0.021128147 1.0083102 1.0193906 + 33900 0.31959761 0 0.021128147 1.0083102 1.0304709 34000 0.33897984 0 0.015270986 1.0193906 1.0083102 34100 0.32392267 0 0.0020130852 1.0304709 1.0193906 - 34200 0.33084514 0 -0.024316708 1.0193906 1.0083102 + 34200 0.33084514 0 -0.024316708 1.0193906 1.0193906 34300 0.3342259 0 -0.0059047764 1.0193906 1.0304709 34400 0.33385098 0 0.0063818721 1.0193906 1.0083102 34500 0.33255603 0 -0.01023837 1.0083102 1.0304709 34600 0.34766173 0 0.0056703013 1.0193906 1.0083102 - 34700 0.339822 0 0.0061648559 1.0083102 1.0193906 + 34700 0.339822 0 0.0061648559 1.0193906 1.0193906 34800 0.33902329 0 0.030037037 1.0415512 1.0193906 - 34900 0.3216153 0 0.027996689 1.0304709 1.0083102 - 35000 0.32701056 0 0.024778517 1.0193906 1.0193906 - 35100 0.3124942 0 0.011316548 1.0193906 1.0193906 - 35200 0.34486416 0 0.011670127 1.0193906 1.0193906 + 34900 0.3216153 0 0.027996689 1.0083102 1.0083102 + 35000 0.32701056 0 0.024778517 1.0193906 1.0083102 + 35100 0.3124942 0 0.011316548 1.0304709 1.0193906 + 35200 0.34486416 0 0.011670127 1.0083102 1.0083102 35300 0.33275353 0 0.020491246 1.0193906 1.0193906 35400 0.33618763 0 0.014678874 1.0083102 1.0083102 35500 0.32352282 0 -0.018568683 1.0193906 1.0193906 - 35600 0.32617903 0 -0.012796912 1.0193906 1.0193906 - 35700 0.32378048 0 -0.021318585 1.0193906 1.0083102 + 35600 0.32617903 0 -0.012796912 1.0193906 1.0304709 + 35700 0.32378048 0 -0.021318585 1.0193906 1.0193906 35800 0.3371086 0 -0.0023678632 1.0193906 1.0193906 35900 0.33818476 0 0.011197742 1.0193906 1.0083102 36000 0.35142144 0 0.022520935 1.0083102 1.0193906 36100 0.35147297 0 0.020277852 1.0193906 1.0083102 - 36200 0.33489465 0 0.014564878 1.0415512 1.0083102 - 36300 0.33841515 0 0.036439962 1.0193906 1.0193906 + 36200 0.33489465 0 0.014564878 1.0415512 1.0193906 + 36300 0.33841515 0 0.036439962 1.0193906 1.0083102 36400 0.32301096 0 0.019966746 1.0304709 1.0083102 36500 0.35612028 0 0.036509556 1.0083102 1.0083102 36600 0.33841597 0 -0.0042180605 1.0193906 1.0193906 @@ -464,9 +481,9 @@ Step Temp E_pair Press f_10[3] f_10 36900 0.35003816 0 -0.0021184393 1.0083102 1.0083102 37000 0.32965041 0 -0.020900951 1.0193906 1.0083102 37100 0.34653095 0 -0.013667977 1.0193906 1.0083102 - 37200 0.35019871 0 -0.0071740923 1.0083102 1.0193906 + 37200 0.35019871 0 -0.0071740923 1.0193906 1.0304709 37300 0.34859745 0 0.02006041 1.0304709 1.0083102 - 37400 0.35739859 0 0.020892822 1.0193906 1.0083102 + 37400 0.35739859 0 0.020892822 1.0304709 1.0083102 37500 0.34128859 0 0.041072111 1.0193906 1.0193906 37600 0.33781905 0 0.023376738 1.0193906 1.0083102 37700 0.32961874 0 0.030953741 1.0193906 1.0083102 @@ -493,21 +510,21 @@ Step Temp E_pair Press f_10[3] f_10 39800 0.34878036 0 0.0092881327 1.0083102 1.0193906 39900 0.35225411 0 -0.011341599 1.0083102 1.0193906 40000 0.36309266 0 0.0050869295 1.0304709 1.0083102 -Loop time of 1.17534 on 4 procs for 40000 steps with 361 atoms +Loop time of 1.12306 on 4 procs for 40000 steps with 361 atoms -Performance: 14702186.196 tau/day, 34032.838 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 15386559.518 tau/day, 35617.036 timesteps/s +90.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.019205 | 0.020313 | 0.022204 | 0.8 | 1.73 -Bond | 0.21255 | 0.23651 | 0.26839 | 4.9 | 20.12 -Neigh | 0.16301 | 0.16427 | 0.16578 | 0.3 | 13.98 -Comm | 0.33528 | 0.37951 | 0.4139 | 5.3 | 32.29 -Output | 0.0084457 | 0.0089972 | 0.010254 | 0.8 | 0.77 -Modify | 0.15906 | 0.16078 | 0.16308 | 0.4 | 13.68 -Other | | 0.205 | | | 17.44 +Pair | 0.023094 | 0.023348 | 0.023582 | 0.1 | 2.08 +Bond | 0.17827 | 0.19268 | 0.21984 | 3.7 | 17.16 +Neigh | 0.18144 | 0.18231 | 0.18323 | 0.1 | 16.23 +Comm | 0.23759 | 0.28095 | 0.30794 | 5.0 | 25.02 +Output | 0.0062952 | 0.013342 | 0.034226 | 10.4 | 1.19 +Modify | 0.2379 | 0.24327 | 0.25076 | 0.9 | 21.66 +Other | | 0.1871 | | | 16.66 Nlocal: 90.25 ave 91 max 89 min Histogram: 1 0 0 0 0 1 0 0 0 2 diff --git a/examples/balance/log.27Nov18.balance.clock.dynamic.g++.2 b/examples/balance/log.27Nov18.balance.clock.dynamic.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..781a609bd22ae0a532736b8144ea12b7c04837f0 --- /dev/null +++ b/examples/balance/log.27Nov18.balance.clock.dynamic.g++.2 @@ -0,0 +1,227 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000549078 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +compute p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 500 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 + 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137 + 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137 + 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137 + 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137 + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 +Loop time of 3.7099 on 2 procs for 500 steps with 4000 atoms + +Performance: 58222.644 tau/day, 134.775 timesteps/s +99.2% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5145 | 2.5951 | 2.6756 | 5.0 | 69.95 +Neigh | 0.8388 | 0.88634 | 0.93387 | 5.0 | 23.89 +Comm | 0.17027 | 0.20258 | 0.23489 | 7.2 | 5.46 +Output | 0.00029612 | 0.00032723 | 0.00035834 | 0.0 | 0.01 +Modify | 0.016136 | 0.017057 | 0.017979 | 0.7 | 0.46 +Other | | 0.008504 | | | 0.23 + +Nlocal: 2000 ave 2157 max 1843 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10465.5 ave 10840 max 10091 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298070 ave 305706 max 290433 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596139 +Ave neighs/atom = 149.035 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.944 | 4.947 | 4.951 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 + 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137 + 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137 + 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137 + 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137 + 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137 + 800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137 + 850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137 + 900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137 + 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137 + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 +Loop time of 3.70634 on 2 procs for 500 steps with 4000 atoms + +Performance: 58278.514 tau/day, 134.904 timesteps/s +99.0% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5536 | 2.6173 | 2.6811 | 3.9 | 70.62 +Neigh | 0.82942 | 0.88683 | 0.94424 | 6.1 | 23.93 +Comm | 0.16927 | 0.17474 | 0.1802 | 1.3 | 4.71 +Output | 0.00030422 | 0.00033307 | 0.00036192 | 0.0 | 0.01 +Modify | 0.016714 | 0.017824 | 0.018933 | 0.8 | 0.48 +Other | | 0.009277 | | | 0.25 + +Nlocal: 2000 ave 2136 max 1864 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10413.5 ave 10877 max 9950 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 300836 ave 312313 max 289358 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 601671 +Ave neighs/atom = 150.418 +Neighbor list builds = 51 +Dangerous builds = 0 +fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.951 | 5.142 | 5.334 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 + 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137 + 1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137 + 1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137 + 1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137 + 1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418133 4738.2137 + 1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137 + 1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137 + 1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137 + 1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137 + 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137 +Loop time of 4.8272 on 2 procs for 500 steps with 4000 atoms + +Performance: 44746.478 tau/day, 103.580 timesteps/s +98.5% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9951 | 2.6814 | 3.3676 | 41.9 | 55.55 +Neigh | 0.82826 | 0.90961 | 0.99095 | 8.5 | 18.84 +Comm | 0.44043 | 1.2083 | 1.9762 | 69.9 | 25.03 +Output | 0.00034881 | 0.0003655 | 0.00038218 | 0.0 | 0.01 +Modify | 0.016762 | 0.01755 | 0.018337 | 0.6 | 0.36 +Other | | 0.01001 | | | 0.21 + +Nlocal: 2000 ave 2564 max 1436 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10334 ave 10752 max 9916 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 302958 ave 499873 max 106044 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 605917 +Ave neighs/atom = 151.479 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.955 | 5.336 | 5.717 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137 + 1550 0.53713591 -6.2504068 0 -5.4449044 -1.7647087 4738.2137 + 1600 0.5467956 -6.2646482 0 -5.4446599 -1.8115778 4738.2137 + 1650 0.53806575 -6.2519004 0 -5.4450036 -1.7409135 4738.2137 + 1700 0.5347949 -6.2468958 0 -5.444904 -1.7162322 4738.2137 + 1750 0.53714528 -6.2506529 0 -5.4451365 -1.7340402 4738.2137 + 1800 0.5274989 -6.2358675 0 -5.444817 -1.6874989 4738.2137 + 1850 0.54585906 -6.2629475 0 -5.4443636 -1.7758918 4738.2137 + 1900 0.5301071 -6.2387551 0 -5.4437932 -1.6381903 4738.2137 + 1950 0.54288149 -6.2582818 0 -5.4441632 -1.7367819 4738.2137 + 2000 0.52766162 -6.2348587 0 -5.4435642 -1.5589151 4738.2137 +Loop time of 4.90351 on 2 procs for 500 steps with 4000 atoms + +Performance: 44050.062 tau/day, 101.968 timesteps/s +98.1% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9937 | 2.6502 | 3.3067 | 40.3 | 54.05 +Neigh | 0.81645 | 0.88655 | 0.95664 | 7.4 | 18.08 +Comm | 0.61197 | 1.3389 | 2.0659 | 62.8 | 27.31 +Output | 0.00036287 | 0.0003773 | 0.00039172 | 0.0 | 0.01 +Modify | 0.016585 | 0.017429 | 0.018274 | 0.6 | 0.36 +Other | | 0.01003 | | | 0.20 + +Nlocal: 2000 ave 2564 max 1436 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10256 ave 10620 max 9892 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 303988 ave 502064 max 105911 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 607975 +Ave neighs/atom = 151.994 +Neighbor list builds = 51 +Dangerous builds = 0 +Total wall time: 0:00:17 diff --git a/examples/balance/log.5Oct16.balance.clock.dynamic.g++.4 b/examples/balance/log.27Nov18.balance.clock.dynamic.g++.4 similarity index 57% rename from examples/balance/log.5Oct16.balance.clock.dynamic.g++.4 rename to examples/balance/log.27Nov18.balance.clock.dynamic.g++.4 index f9b5f55ea2739ba32b772321bba2c8201ba03615..94780b14df3051de7c63ef82063c6ea2e4f59d8d 100644 --- a/examples/balance/log.5Oct16.balance.clock.dynamic.g++.4 +++ b/examples/balance/log.27Nov18.balance.clock.dynamic.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000421762 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -51,13 +53,18 @@ fix 1 all nve thermo 50 run 500 Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 -Memory usage per processor = 3.0442 Mbytes + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 @@ -70,34 +77,34 @@ Step Temp E_pair E_mol TotEng Press Volume 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 -Loop time of 2.33547 on 4 procs for 500 steps with 4000 atoms +Loop time of 2.69458 on 4 procs for 500 steps with 4000 atoms -Performance: 92486.710 tau/day, 214.090 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 80160.913 tau/day, 185.558 timesteps/s +94.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1405 | 1.4342 | 1.6755 | 19.8 | 61.41 -Neigh | 0.26612 | 0.40331 | 0.57095 | 21.3 | 17.27 -Comm | 0.3676 | 0.47776 | 0.60114 | 14.4 | 20.46 -Output | 0.00025606 | 0.00029331 | 0.00032091 | 0.1 | 0.01 -Modify | 0.0068483 | 0.008993 | 0.012159 | 2.3 | 0.39 -Other | | 0.01091 | | | 0.47 - -Nlocal: 1000 ave 1541 max 597 min +Pair | 1.0903 | 1.4509 | 1.7199 | 22.5 | 53.84 +Neigh | 0.31688 | 0.47906 | 0.71852 | 24.2 | 17.78 +Comm | 0.60463 | 0.72402 | 0.84257 | 12.7 | 26.87 +Output | 0.00035119 | 0.00067121 | 0.0015202 | 0.0 | 0.02 +Modify | 0.00811 | 0.010936 | 0.014029 | 2.7 | 0.41 +Other | | 0.02904 | | | 1.08 + +Nlocal: 1000 ave 1504 max 634 min Histogram: 2 0 0 0 0 0 1 0 0 1 -Nghost: 8756.5 ave 9859 max 8068 min +Nghost: 8759.25 ave 9896 max 8021 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 149308 ave 164475 max 126288 min -Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 149308 ave 179946 max 116419 min +Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 597231 Ave neighs/atom = 149.308 Neighbor list builds = 50 Dangerous builds = 0 run 500 -Memory usage per processor = 3.06519 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137 @@ -110,27 +117,27 @@ Step Temp E_pair E_mol TotEng Press Volume 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 -Loop time of 2.16422 on 4 procs for 500 steps with 4000 atoms +Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms -Performance: 99804.786 tau/day, 231.030 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 81662.873 tau/day, 189.034 timesteps/s +93.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1704 | 1.3643 | 1.5256 | 13.9 | 63.04 -Neigh | 0.252 | 0.39989 | 0.57798 | 23.0 | 18.48 -Comm | 0.36005 | 0.38026 | 0.399 | 2.7 | 17.57 -Output | 0.00026989 | 0.00029516 | 0.00030947 | 0.1 | 0.01 -Modify | 0.0062692 | 0.0085821 | 0.011907 | 2.6 | 0.40 -Other | | 0.01089 | | | 0.50 - -Nlocal: 1000 ave 1546 max 611 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Nghost: 8720 ave 9802 max 8007 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 150170 ave 167512 max 125941 min -Histogram: 1 0 0 1 0 0 0 0 0 2 +Pair | 1.1279 | 1.4127 | 1.6268 | 18.0 | 53.41 +Neigh | 0.32225 | 0.49572 | 0.76053 | 26.2 | 18.74 +Comm | 0.64504 | 0.6974 | 0.75498 | 5.7 | 26.37 +Output | 0.00035477 | 0.00062996 | 0.001343 | 0.0 | 0.02 +Modify | 0.0077929 | 0.010538 | 0.013856 | 2.6 | 0.40 +Other | | 0.02803 | | | 1.06 + +Nlocal: 1000 ave 1437 max 597 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 8674 ave 9370 max 8013 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 150170 ave 187030 max 102149 min +Histogram: 1 0 0 0 0 1 0 1 0 1 Total # of neighbors = 600678 Ave neighs/atom = 150.169 @@ -138,7 +145,7 @@ Neighbor list builds = 53 Dangerous builds = 0 fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT run 500 -Memory usage per processor = 3.04802 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 @@ -150,71 +157,71 @@ Step Temp E_pair E_mol TotEng Press Volume 1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137 1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 - 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 -Loop time of 2.17454 on 4 procs for 500 steps with 4000 atoms + 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137 +Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms -Performance: 99331.198 tau/day, 229.933 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 82650.254 tau/day, 191.320 timesteps/s +93.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1909 | 1.3814 | 1.5474 | 12.7 | 63.53 -Neigh | 0.24882 | 0.38781 | 0.5563 | 22.6 | 17.83 -Comm | 0.35985 | 0.38559 | 0.4055 | 3.0 | 17.73 -Output | 0.00030994 | 0.00033677 | 0.00035214 | 0.1 | 0.02 -Modify | 0.0060136 | 0.008362 | 0.011491 | 2.6 | 0.38 -Other | | 0.01102 | | | 0.51 - -Nlocal: 1000 ave 1555 max 581 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 8695.5 ave 9791 max 8011 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 150494 ave 160074 max 132359 min -Histogram: 1 0 0 0 0 0 1 0 0 2 +Pair | 1.222 | 1.4442 | 1.5812 | 12.3 | 55.26 +Neigh | 0.29672 | 0.48201 | 0.73859 | 27.6 | 18.44 +Comm | 0.59138 | 0.65738 | 0.70906 | 6.5 | 25.15 +Output | 0.00036502 | 0.00091559 | 0.0020845 | 0.0 | 0.04 +Modify | 0.0095406 | 0.012674 | 0.017643 | 2.8 | 0.48 +Other | | 0.01621 | | | 0.62 + +Nlocal: 1000 ave 1446 max 670 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8641 ave 9376 max 8019 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 150494 ave 184085 max 105390 min +Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 601974 Ave neighs/atom = 150.494 Neighbor list builds = 51 Dangerous builds = 0 run 500 -Memory usage per processor = 3.06519 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume - 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 + 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137 1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137 - 1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137 - 1650 0.54710035 -6.2661979 0 -5.4457525 -1.8882833 4738.2137 - 1700 0.53665692 -6.2504957 0 -5.4457116 -1.8068001 4738.2137 - 1750 0.54864726 -6.2681127 0 -5.4453476 -1.8662658 4738.2137 - 1800 0.54476256 -6.2615132 0 -5.4445736 -1.8352921 4738.2137 - 1850 0.54142913 -6.2555501 0 -5.4436094 -1.8005632 4738.2137 - 1900 0.53992543 -6.2541365 0 -5.4444509 -1.7768749 4738.2137 - 1950 0.54666257 -6.2641014 0 -5.4443125 -1.7947215 4738.2137 - 2000 0.54557432 -6.2625445 0 -5.4443876 -1.8072402 4738.2137 -Loop time of 2.13804 on 4 procs for 500 steps with 4000 atoms - -Performance: 101026.937 tau/day, 233.859 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads + 1600 0.5441901 -6.2612622 0 -5.4451811 -1.8559436 4738.2137 + 1650 0.54710046 -6.2661938 0 -5.4457483 -1.8882766 4738.2137 + 1700 0.5366569 -6.2504957 0 -5.4457116 -1.8067998 4738.2137 + 1750 0.5486468 -6.2681121 0 -5.4453476 -1.8662631 4738.2137 + 1800 0.54476176 -6.2615037 0 -5.4445653 -1.8352743 4738.2137 + 1850 0.5414305 -6.2555519 0 -5.4436091 -1.8005747 4738.2137 + 1900 0.53992655 -6.2541344 0 -5.444447 -1.7768718 4738.2137 + 1950 0.54666071 -6.2640943 0 -5.4443082 -1.7947052 4738.2137 + 2000 0.54556196 -6.2625262 0 -5.4443879 -1.8071631 4738.2137 +Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms + +Performance: 76706.532 tau/day, 177.561 timesteps/s +90.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2063 | 1.3671 | 1.4849 | 9.7 | 63.94 -Neigh | 0.25593 | 0.41674 | 0.59932 | 24.5 | 19.49 -Comm | 0.25287 | 0.33513 | 0.39698 | 9.9 | 15.67 -Output | 0.00024056 | 0.00026721 | 0.00028205 | 0.1 | 0.01 -Modify | 0.0058651 | 0.0082419 | 0.011365 | 2.7 | 0.39 -Other | | 0.01061 | | | 0.50 - -Nlocal: 1000 ave 1513 max 612 min +Pair | 1.2508 | 1.4839 | 1.6521 | 13.4 | 52.70 +Neigh | 0.34188 | 0.54016 | 0.82358 | 27.6 | 19.18 +Comm | 0.70575 | 0.75254 | 0.80167 | 4.6 | 26.72 +Output | 0.00041604 | 0.001362 | 0.0041099 | 4.3 | 0.05 +Modify | 0.010564 | 0.013653 | 0.018 | 2.7 | 0.48 +Other | | 0.02432 | | | 0.86 + +Nlocal: 1000 ave 1555 max 569 min Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 8685.25 ave 9861 max 7992 min +Nghost: 8672.75 ave 9821 max 7993 min Histogram: 2 0 0 0 1 0 0 0 0 1 -Neighs: 151657 ave 173252 max 122114 min -Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 151656 ave 164603 max 133455 min +Histogram: 1 0 0 0 0 0 1 1 0 1 -Total # of neighbors = 606628 -Ave neighs/atom = 151.657 +Total # of neighbors = 606625 +Ave neighs/atom = 151.656 Neighbor list builds = 56 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:10 diff --git a/examples/balance/log.27Nov18.balance.clock.static.g++.2 b/examples/balance/log.27Nov18.balance.clock.static.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..6f96ac4fef30308d5b7f04877499a43ef5a692fe --- /dev/null +++ b/examples/balance/log.27Nov18.balance.clock.static.g++.2 @@ -0,0 +1,195 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000517368 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000522375 seconds + iteration count = 1 + time weight factor: 1 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -6.9453205 0 -5.4456955 -5.6812358 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 +Loop time of 1.96356 on 2 procs for 250 steps with 4000 atoms + +Performance: 55002.186 tau/day, 127.320 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0024 | 1.243 | 1.4835 | 21.6 | 63.30 +Neigh | 0.3963 | 0.41601 | 0.43572 | 3.1 | 21.19 +Comm | 0.032948 | 0.29324 | 0.55353 | 48.1 | 14.93 +Output | 0.00013924 | 0.00014722 | 0.00015521 | 0.0 | 0.01 +Modify | 0.0072696 | 0.0073524 | 0.0074351 | 0.1 | 0.37 +Other | | 0.003842 | | | 0.20 + +Nlocal: 2000 ave 2051 max 1949 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10443 ave 10506 max 10380 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298332 ave 363449 max 233215 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596664 +Ave neighs/atom = 149.166 +Neighbor list builds = 24 +Dangerous builds = 0 +balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt + rebalancing time: 0.000424623 seconds + iteration count = 3 + time weight factor: 1 + initial/final max load/proc = 1.91926 1.6972 + initial/final imbalance factor = 1.15689 1.02304 + x cuts: 0 0.4375 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.685 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 + 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 + 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 + 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 + 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 +Loop time of 1.84751 on 2 procs for 250 steps with 4000 atoms + +Performance: 58457.127 tau/day, 135.317 timesteps/s +99.5% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1214 | 1.2291 | 1.3368 | 9.7 | 66.53 +Neigh | 0.37418 | 0.41926 | 0.46434 | 7.0 | 22.69 +Comm | 0.033842 | 0.18738 | 0.34091 | 35.5 | 10.14 +Output | 0.00016665 | 0.00018752 | 0.00020838 | 0.0 | 0.01 +Modify | 0.0062993 | 0.0072798 | 0.0082603 | 1.1 | 0.39 +Other | | 0.00428 | | | 0.23 + +Nlocal: 2000 ave 2284 max 1716 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10450 ave 10742 max 10158 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298063 ave 326003 max 270123 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596126 +Ave neighs/atom = 149.031 +Neighbor list builds = 25 +Dangerous builds = 0 +balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt + rebalancing time: 0.000502825 seconds + iteration count = 3 + time weight factor: 1 + initial/final max load/proc = 1.80118 1.79434 + initial/final imbalance factor = 1.0927 1.08854 + x cuts: 0 0.507812 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes +Step Temp E_pair E_mol TotEng Press + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 + 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 + 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 + 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 + 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 + 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 +Loop time of 2.03694 on 2 procs for 250 steps with 4000 atoms + +Performance: 53020.655 tau/day, 122.733 timesteps/s +99.3% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.92132 | 1.2301 | 1.5389 | 27.8 | 60.39 +Neigh | 0.3924 | 0.42313 | 0.45386 | 4.7 | 20.77 +Comm | 0.032816 | 0.37246 | 0.71211 | 55.7 | 18.29 +Output | 0.00013733 | 0.00014532 | 0.0001533 | 0.0 | 0.01 +Modify | 0.0069692 | 0.0072372 | 0.0075052 | 0.3 | 0.36 +Other | | 0.003856 | | | 0.19 + +Nlocal: 2000 ave 2097 max 1903 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10439.5 ave 10561 max 10318 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 299628 ave 378859 max 220397 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 599256 +Ave neighs/atom = 149.814 +Neighbor list builds = 25 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/balance/log.5Oct16.balance.clock.static.g++.4 b/examples/balance/log.27Nov18.balance.clock.static.g++.4 similarity index 59% rename from examples/balance/log.5Oct16.balance.clock.static.g++.4 rename to examples/balance/log.27Nov18.balance.clock.static.g++.4 index 1348e396df22f444e9563ed505fe6bbff1039787..45bae5631f3642415f7f291d53a4702f17c7af07 100644 --- a/examples/balance/log.5Oct16.balance.clock.static.g++.4 +++ b/examples/balance/log.27Nov18.balance.clock.static.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000427961 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -36,13 +38,18 @@ group slow type 2 1400 atoms in group slow balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 - rebalancing time: 0.000463963 seconds + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000848055 seconds iteration count = 2 time weight factor: 1 initial/final max load/proc = 1200 1200 @@ -63,7 +70,7 @@ fix 1 all nve thermo 50 run 250 -Memory usage per processor = 2.77892 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 @@ -71,20 +78,20 @@ Step Temp E_pair E_mol TotEng Press 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 -Loop time of 1.40211 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.50594 on 4 procs for 250 steps with 4000 atoms -Performance: 77026.670 tau/day, 178.302 timesteps/s -98.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 71716.080 tau/day, 166.009 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.35738 | 0.65181 | 1.1696 | 41.3 | 46.49 -Neigh | 0.13196 | 0.17021 | 0.20914 | 7.5 | 12.14 -Comm | 0.034142 | 0.57176 | 0.88483 | 44.5 | 40.78 -Output | 0.0001142 | 0.0001266 | 0.00014806 | 0.1 | 0.01 -Modify | 0.0023732 | 0.0032824 | 0.0044029 | 1.3 | 0.23 -Other | | 0.004928 | | | 0.35 +Pair | 0.34764 | 0.66777 | 1.2288 | 43.4 | 44.34 +Neigh | 0.1594 | 0.20524 | 0.2451 | 7.5 | 13.63 +Comm | 0.039175 | 0.62421 | 0.93047 | 45.4 | 41.45 +Output | 0.00015855 | 0.00024235 | 0.00047231 | 0.0 | 0.02 +Modify | 0.0028908 | 0.0039527 | 0.0049407 | 1.2 | 0.26 +Other | | 0.004522 | | | 0.30 Nlocal: 1000 ave 1263 max 712 min Histogram: 1 0 0 0 1 0 1 0 0 1 @@ -98,16 +105,16 @@ Ave neighs/atom = 149.325 Neighbor list builds = 23 Dangerous builds = 0 balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt - rebalancing time: 0.000343084 seconds - iteration count = 5 + rebalancing time: 0.000421047 seconds + iteration count = 4 time weight factor: 1 - initial/final max load/proc = 1.35965 0.878579 - initial/final imbalance factor = 1.65405 1.06882 - x cuts: 0 0.304688 0.460938 0.634766 1 + initial/final max load/proc = 1.45871 0.956175 + initial/final imbalance factor = 1.6709 1.09526 + x cuts: 0 0.296875 0.453125 0.628906 1 y cuts: 0 1 z cuts: 0 1 run 250 -Memory usage per processor = 2.78273 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.787 | 3.907 | 4.192 Mbytes Step Temp E_pair E_mol TotEng Press 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 @@ -115,43 +122,43 @@ Step Temp E_pair E_mol TotEng Press 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 -Loop time of 1.06588 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.24397 on 4 procs for 250 steps with 4000 atoms -Performance: 101324.291 tau/day, 234.547 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 86819.073 tau/day, 200.970 timesteps/s +95.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.45977 | 0.64931 | 0.82184 | 17.0 | 60.92 -Neigh | 0.11586 | 0.17099 | 0.23942 | 12.5 | 16.04 -Comm | 0.10905 | 0.23692 | 0.35707 | 18.4 | 22.23 -Output | 0.00011897 | 0.00014734 | 0.00017262 | 0.2 | 0.01 -Modify | 0.0020723 | 0.0032738 | 0.0047829 | 2.0 | 0.31 -Other | | 0.005239 | | | 0.49 - -Nlocal: 1000 ave 1435 max 639 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 8679.75 ave 9430 max 7994 min +Pair | 0.4612 | 0.67729 | 0.88321 | 20.9 | 54.45 +Neigh | 0.14175 | 0.20919 | 0.28903 | 13.7 | 16.82 +Comm | 0.19855 | 0.34785 | 0.48428 | 18.8 | 27.96 +Output | 0.00016665 | 0.00030792 | 0.00066757 | 0.0 | 0.02 +Modify | 0.0027177 | 0.0053391 | 0.010109 | 4.1 | 0.43 +Other | | 0.003992 | | | 0.32 + +Nlocal: 1000 ave 1462 max 652 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8657 ave 9421 max 7969 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 149356 ave 195930 max 106343 min Histogram: 1 1 0 0 0 0 0 1 0 1 -Neighs: 149356 ave 184268 max 102258 min -Histogram: 1 0 0 0 1 0 0 0 1 1 Total # of neighbors = 597424 Ave neighs/atom = 149.356 Neighbor list builds = 24 Dangerous builds = 0 balance 1.0 shift x 5 1.1 weight time 1.0 # out unweighted.txt - rebalancing time: 0.000194073 seconds - iteration count = 4 + rebalancing time: 0.000288963 seconds + iteration count = 5 time weight factor: 1 - initial/final max load/proc = 0.948736 0.898491 - initial/final imbalance factor = 1.15657 1.09532 - x cuts: 0 0.314453 0.451172 0.602173 1 + initial/final max load/proc = 1.03814 0.978524 + initial/final imbalance factor = 1.17108 1.10383 + x cuts: 0 0.301758 0.448242 0.60144 1 y cuts: 0 1 z cuts: 0 1 run 250 -Memory usage per processor = 2.7999 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.804 | 3.927 | 4.209 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 @@ -159,27 +166,27 @@ Step Temp E_pair E_mol TotEng Press 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 -Loop time of 1.02789 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.14445 on 4 procs for 250 steps with 4000 atoms -Performance: 105069.856 tau/day, 243.217 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 94368.537 tau/day, 218.446 timesteps/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.51012 | 0.64726 | 0.75553 | 11.2 | 62.97 -Neigh | 0.10374 | 0.17664 | 0.25597 | 15.7 | 17.19 -Comm | 0.10147 | 0.19583 | 0.28425 | 16.9 | 19.05 -Output | 0.00011802 | 0.000139 | 0.00015593 | 0.1 | 0.01 -Modify | 0.0017936 | 0.0032012 | 0.0047436 | 2.3 | 0.31 -Other | | 0.004817 | | | 0.47 - -Nlocal: 1000 ave 1518 max 524 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Nghost: 8714.5 ave 9870 max 7980 min +Pair | 0.52287 | 0.67351 | 0.79602 | 13.2 | 58.85 +Neigh | 0.14306 | 0.21848 | 0.31638 | 16.2 | 19.09 +Comm | 0.19457 | 0.24404 | 0.29562 | 7.2 | 21.32 +Output | 0.00016236 | 0.00029993 | 0.00065851 | 0.0 | 0.03 +Modify | 0.0024104 | 0.0038835 | 0.0057485 | 2.3 | 0.34 +Other | | 0.004232 | | | 0.37 + +Nlocal: 1000 ave 1522 max 593 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8754 ave 9866 max 8002 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 149124 ave 173877 max 119242 min -Histogram: 1 0 0 1 0 0 0 1 0 1 +Neighs: 149124 ave 182694 max 120516 min +Histogram: 1 0 1 0 0 0 1 0 0 1 Total # of neighbors = 596497 Ave neighs/atom = 149.124 diff --git a/examples/balance/log.27Nov18.balance.g++.2 b/examples/balance/log.27Nov18.balance.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..6b0d0baa88c007f2607b633a4239a69ee456e8fc --- /dev/null +++ b/examples/balance/log.27Nov18.balance.g++.2 @@ -0,0 +1,209 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj +dimension 2 +atom_style atomic +boundary f f p + +lattice hex 0.85 +Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 +region box block 0 $x 0 $y -0.5 0.5 +region box block 0 50 0 $y -0.5 0.5 +region box block 0 50 0 20 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) + 2 by 1 by 1 MPI processor grid +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 10 +create_atoms 1 region circle +Created 361 atoms + Time spent = 0.000478506 secs +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes +velocity all set 5 $w 0 sum yes +velocity all set 5 2 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 + +comm_style tiled +fix 10 all balance 50 0.9 rcb + +#compute 1 all property/atom proc +#variable p atom c_1%10 +#dump 2 all custom 50 tmp.dump id v_p x y z + +#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.061 | 3.065 | 3.07 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 25.701528 -29.143179 -1.2407285 2 1.0193906 + 100 26.269576 -29.713313 7.9052334 1.1135734 1.0027701 + 200 26.368336 -29.809962 1.6412462 1.0803324 1.0027701 + 300 26.479082 -29.920083 2.3678653 1.1578947 1.0083102 + 400 26.522239 -29.965537 6.6787858 1.1578947 1.0083102 + 500 25.725591 -29.168034 0.67065285 1.1024931 1.0083102 + 600 26.247693 -29.692706 7.9887712 1.1301939 1.0027701 + 700 26.237368 -29.676926 1.5987214 1.1578947 1.0027701 + 800 25.889643 -29.431589 4.6160859 1.1523546 1.0027701 + 900 23.635295 -27.372963 9.029962 1.1468144 1.0027701 + 1000 22.571904 -25.87422 1.8936085 1.1191136 1.0083102 + 1100 17.493795 -21.447274 9.502619 1.0747922 1.0027701 + 1200 17.214459 -20.726965 6.3578919 1.0193906 1.0083102 + 1300 16.424217 -19.757401 3.9026861 1.0083102 1.0027701 + 1400 15.051731 -18.13464 1.7558146 1.0249307 1.0027701 + 1500 13.966718 -17.051915 1.4843674 1.0470914 1.0027701 + 1600 13.615641 -16.582695 1.7845355 1.0415512 1.0027701 + 1700 13.278822 -16.278248 1.8263176 1.0470914 1.0083102 + 1800 12.680841 -15.81089 2.0096239 1.0415512 1.0027701 + 1900 12.039167 -14.99225 1.4379549 1.0360111 1.0027701 + 2000 12.298923 -15.188233 1.6287319 1.0249307 1.0027701 + 2100 12.048347 -14.947484 1.0583787 1.0304709 1.0027701 + 2200 12.024664 -14.91864 1.0617555 1.0304709 1.0027701 + 2300 11.878263 -14.769923 1.2892425 1.0360111 1.0027701 + 2400 11.578448 -14.525725 1.2925126 1.0083102 1.0027701 + 2500 11.948793 -14.736647 1.5473169 1.0249307 1.0027701 + 2600 11.933924 -14.725605 1.3673896 1.0249307 1.0027701 + 2700 11.622855 -14.414518 1.3035925 1.0304709 1.0083102 + 2800 10.600538 -13.451379 1.3422508 1.0138504 1.0027701 + 2900 10.404739 -13.242902 1.3070821 1.0083102 1.0027701 + 3000 10.73199 -13.60699 0.92518136 1.0138504 1.0027701 + 3100 10.807664 -13.624775 1.3037969 1.0193906 1.0027701 + 3200 10.393964 -13.212022 0.72081929 1.0027701 1.0027701 + 3300 9.8733371 -12.65719 1.1606833 1.0138504 1.0027701 + 3400 9.6206594 -12.349773 0.69859994 1.0138504 1.0027701 + 3500 9.5882688 -12.32291 1.0028888 1.0138504 1.0027701 + 3600 9.693129 -12.441628 0.94751509 1.0193906 1.0083102 + 3700 9.3727837 -12.162354 1.9639195 1.0027701 1.0027701 + 3800 9.1011581 -11.860999 1.0253876 1.0083102 1.0027701 + 3900 8.6637799 -11.44226 1.4848652 1.0027701 1.0027701 + 4000 9.0454579 -11.770928 0.82719098 1.0083102 1.0083102 + 4100 8.5574492 -11.30614 0.82422479 1.0193906 1.0027701 + 4200 8.5903538 -11.322978 0.45091349 1.0027701 1.0027701 + 4300 8.540208 -11.282844 0.55403945 1.0027701 1.0027701 + 4400 7.7043293 -10.372194 0.80170046 1.0027701 1.0027701 + 4500 7.3429905 -9.9970461 0.77097228 1.0193906 1.0027701 + 4600 7.35485 -9.9992837 0.66531873 1.0027701 1.0027701 + 4700 7.3278467 -9.9885021 0.99577458 1.0193906 1.0027701 + 4800 7.8179777 -10.468758 0.56434522 1.0138504 1.0083102 + 4900 7.571002 -10.215558 0.81064116 1.0138504 1.0027701 + 5000 7.5326417 -10.224594 0.86387082 1.0083102 1.0027701 + 5100 7.8120521 -10.468885 0.86739094 1.0027701 1.0027701 + 5200 7.2949975 -10.041278 1.0298349 1.0027701 1.0027701 + 5300 7.6564811 -10.297993 0.71060925 1.0027701 1.0083102 + 5400 7.7359804 -10.373635 0.61872932 1.0027701 1.0083102 + 5500 7.6511513 -10.279058 0.87569767 1.0027701 1.0027701 + 5600 7.2927879 -9.9378811 1.1573049 1.0083102 1.0083102 + 5700 7.1836162 -9.8357325 0.43012076 1.0083102 1.0083102 + 5800 7.3405818 -9.9780947 0.69346928 1.0083102 1.0027701 + 5900 7.6636501 -10.323536 0.82554433 1.0027701 1.0027701 + 6000 7.3515582 -9.9803466 1.09521 1.0138504 1.0027701 + 6100 7.0275875 -9.6739554 0.48460922 1.0027701 1.0027701 + 6200 7.1449226 -9.7541904 0.83007096 1.0193906 1.0083102 + 6300 7.036185 -9.6445595 1.0982599 1.0193906 1.0027701 + 6400 7.1288989 -9.7501637 1.0103414 1.0138504 1.0027701 + 6500 6.6559525 -9.256798 0.58741228 1.0027701 1.0027701 + 6600 7.0559949 -9.6563848 0.53504661 1.0027701 1.0027701 + 6700 7.124289 -9.7613906 0.70816625 1.0027701 1.0027701 + 6800 7.0141849 -9.6298357 0.55987809 1.0083102 1.0027701 + 6900 6.8617323 -9.4376408 0.62371253 1.0193906 1.0083102 + 7000 6.7496366 -9.3379578 0.83540012 1.0027701 1.0083102 + 7100 7.0418565 -9.664915 0.68231111 1.0083102 1.0027701 + 7200 6.6175362 -9.2066737 0.31371885 1.0138504 1.0027701 + 7300 7.076179 -9.6917457 1.0827515 1.0083102 1.0027701 + 7400 6.5263123 -9.1321276 1.1892921 1.0027701 1.0027701 + 7500 6.8072952 -9.3976358 0.60458526 1.0138504 1.0027701 + 7600 6.610006 -9.1934492 0.54359615 1.0193906 1.0027701 + 7700 6.3533198 -8.943515 0.91970357 1.0138504 1.0027701 + 7800 6.7226774 -9.3164434 0.81151352 1.0027701 1.0083102 + 7900 6.2329222 -8.8531998 0.59439797 1.0083102 1.0027701 + 8000 6.5818943 -9.2025911 0.66303132 1.0083102 1.0027701 + 8100 6.372739 -8.9403406 0.81325975 1.0138504 1.0027701 + 8200 6.462003 -9.0346265 0.54917879 1.0083102 1.0027701 + 8300 6.5947825 -9.2171877 0.9005455 1.0027701 1.0027701 + 8400 6.7803374 -9.4179158 0.37270772 1.0027701 1.0027701 + 8500 6.7122886 -9.3363107 0.77011047 1.0083102 1.0027701 + 8600 6.8286386 -9.4264779 0.35815593 1.0027701 1.0027701 + 8700 6.4796483 -9.0676554 0.84568363 1.0138504 1.0027701 + 8800 6.551896 -9.1793668 1.0319947 1.0083102 1.0027701 + 8900 6.1879163 -8.7590749 0.34445309 1.0027701 1.0027701 + 9000 6.2374494 -8.7872159 0.46749314 1.0027701 1.0027701 + 9100 6.3605933 -8.9335681 0.86786624 1.0027701 1.0027701 + 9200 6.4387791 -9.0144583 0.56089061 1.0083102 1.0027701 + 9300 6.2745383 -8.9019836 0.58565081 1.0083102 1.0027701 + 9400 6.1957924 -8.7638279 0.65785826 1.0027701 1.0083102 + 9500 6.079287 -8.6556289 0.47532552 1.0083102 1.0027701 + 9600 6.7679205 -9.3427341 0.48539851 1.0083102 1.0027701 + 9700 6.4007616 -8.9753463 0.58689382 1.0138504 1.0027701 + 9800 6.2137021 -8.7670545 0.80327882 1.0249307 1.0027701 + 9900 6.063559 -8.6359278 0.34977555 1.0083102 1.0027701 + 10000 6.5604562 -9.1417599 0.49589297 1.0083102 1.0027701 +Loop time of 0.469504 on 2 procs for 10000 steps with 361 atoms + +Performance: 9201197.252 tau/day, 21299.068 timesteps/s +94.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13648 | 0.14553 | 0.15459 | 2.4 | 31.00 +Neigh | 0.13867 | 0.14128 | 0.1439 | 0.7 | 30.09 +Comm | 0.05533 | 0.06494 | 0.07455 | 3.8 | 13.83 +Output | 0.0012147 | 0.0013802 | 0.0015457 | 0.4 | 0.29 +Modify | 0.071393 | 0.071421 | 0.07145 | 0.0 | 15.21 +Other | | 0.04494 | | | 9.57 + +Nlocal: 180.5 ave 181 max 180 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 30 ave 34 max 26 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 579.5 ave 644 max 515 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 1159 +Ave neighs/atom = 3.21053 +Neighbor list builds = 3510 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/balance/log.27Nov18.balance.g++.4 b/examples/balance/log.27Nov18.balance.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..7889eff888d1c42c83f42ce95864c649418538c6 --- /dev/null +++ b/examples/balance/log.27Nov18.balance.g++.4 @@ -0,0 +1,209 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d circle of particles inside a box with LJ walls + +variable b index 0 + +variable x index 50 +variable y index 20 +variable d index 20 +variable v index 5 +variable w index 2 + +units lj +dimension 2 +atom_style atomic +boundary f f p + +lattice hex 0.85 +Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 +region box block 0 $x 0 $y -0.5 0.5 +region box block 0 50 0 $y -0.5 0.5 +region box block 0 50 0 20 -0.5 0.5 +create_box 1 box +Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) + 2 by 2 by 1 MPI processor grid +region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) +region circle sphere 11 6.7735026918962581988 0.0 10 +create_atoms 1 region circle +Created 361 atoms + Time spent = 0.000404358 secs +mass 1 1.0 + +velocity all create 0.5 87287 loop geom +velocity all set $v $w 0 sum yes +velocity all set 5 $w 0 sum yes +velocity all set 5 2 0 sum yes + +pair_style lj/cut 2.5 +pair_coeff 1 1 10.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve + +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 +fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 +fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 + +comm_style tiled +fix 10 all balance 50 0.9 rcb + +#compute 1 all property/atom proc +#variable p atom c_1%10 +#dump 2 all custom 50 tmp.dump id v_p x y z + +#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 +#variable colors string # "red green blue yellow white # purple pink orange lime gray" +#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} + +thermo_style custom step temp epair press f_10[3] f_10 +thermo 100 + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 42 29 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.041 | 3.047 | 3.059 Mbytes +Step Temp E_pair Press f_10[3] f_10 + 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316 + 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709 + 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102 + 300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906 + 400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102 + 500 25.725591 -29.168034 0.67065285 1.2520776 1.0193906 + 600 26.247693 -29.692706 7.9887712 1.3074792 1.0193906 + 700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102 + 800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102 + 900 23.635295 -27.372963 9.029962 1.1634349 1.0083102 + 1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906 + 1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906 + 1200 17.214459 -20.726965 6.3578918 1.0304709 1.0083102 + 1300 16.42412 -19.757358 3.9027527 1.1191136 1.0193906 + 1400 15.030721 -18.114099 1.7564242 1.1523546 1.0193906 + 1500 13.81681 -16.902783 1.1577715 1.0858726 1.0083102 + 1600 13.686443 -16.661545 1.5415714 1.0969529 1.0083102 + 1700 13.019794 -16.066239 2.0360985 1.0526316 1.0083102 + 1800 12.297559 -15.3505 2.3411708 1.0858726 1.0083102 + 1900 12.279142 -15.287559 1.6641576 1.0415512 1.0083102 + 2000 12.230052 -15.192836 1.0975388 1.0415512 1.0193906 + 2100 11.697549 -14.599737 1.6237216 1.0969529 1.0083102 + 2200 11.682062 -14.610972 1.4641234 1.0747922 1.0083102 + 2300 11.075799 -13.986408 1.3034228 1.0637119 1.0083102 + 2400 11.362073 -14.290331 1.4934327 1.0304709 1.0083102 + 2500 11.100258 -14.006922 1.5476543 1.0415512 1.0193906 + 2600 11.12995 -14.013738 1.648208 1.0526316 1.0193906 + 2700 10.709161 -13.560172 1.396234 1.0193906 1.0083102 + 2800 10.827433 -13.654426 1.0691842 1.0304709 1.0083102 + 2900 10.653946 -13.622298 1.0985321 1.0304709 1.0083102 + 3000 10.277755 -13.110194 0.80184675 1.0304709 1.0083102 + 3100 9.9099809 -12.702359 1.0351594 1.0304709 1.0193906 + 3200 9.7539825 -12.558768 0.54465848 1.0526316 1.0083102 + 3300 10.126666 -12.949441 0.64914734 1.0304709 1.0083102 + 3400 9.5324496 -12.338741 1.2896056 1.0193906 1.0193906 + 3500 9.4041639 -12.170248 0.72157285 1.0304709 1.0083102 + 3600 9.2601291 -12.094438 1.1638062 1.0415512 1.0193906 + 3700 9.7052324 -12.503428 1.0681965 1.0193906 1.0193906 + 3800 9.1757619 -11.95576 1.2517655 1.0637119 1.0083102 + 3900 9.2622488 -12.036744 0.49874718 1.0193906 1.0083102 + 4000 8.8510215 -11.634558 1.0887428 1.0415512 1.0193906 + 4100 8.3821331 -11.145234 0.91008971 1.0193906 1.0083102 + 4200 8.2295054 -10.970304 0.5181043 1.0304709 1.0083102 + 4300 8.2161013 -10.942353 0.42128421 1.0304709 1.0193906 + 4400 7.7366945 -10.4592 0.79646198 1.0304709 1.0193906 + 4500 7.6089407 -10.446852 1.0059975 1.0083102 1.0193906 + 4600 7.6662499 -10.406613 1.7369986 1.0193906 1.0083102 + 4700 7.9515739 -10.665324 0.73173058 1.0193906 1.0083102 + 4800 7.7580664 -10.520311 1.1065958 1.0304709 1.0083102 + 4900 7.561205 -10.291568 0.97923495 1.0083102 1.0193906 + 5000 7.4169102 -10.130439 1.1566293 1.0193906 1.0193906 + 5100 7.5994418 -10.310725 1.1081236 1.0193906 1.0193906 + 5200 7.4637026 -10.211945 0.46308591 1.0193906 1.0083102 + 5300 7.5864081 -10.289039 0.55146387 1.0415512 1.0083102 + 5400 7.2190688 -9.8943729 0.56255805 1.0193906 1.0193906 + 5500 7.3953465 -10.112294 0.49166363 1.0193906 1.0193906 + 5600 7.3584536 -10.027488 0.69227871 1.0193906 1.0193906 + 5700 6.932639 -9.6121874 0.67344283 1.0304709 1.0083102 + 5800 7.088604 -9.7715725 0.20307999 1.0193906 1.0193906 + 5900 6.9761247 -9.6446998 0.90406994 1.0083102 1.0083102 + 6000 6.8763621 -9.5236579 0.57873884 1.0415512 1.0083102 + 6100 6.939987 -9.5929188 0.36904108 1.0304709 1.0083102 + 6200 6.820038 -9.4635599 0.63193653 1.0304709 1.0083102 + 6300 6.8288347 -9.4833639 0.41971515 1.0415512 1.0304709 + 6400 6.8690672 -9.5446244 1.0201589 1.0415512 1.0193906 + 6500 6.4727631 -9.1148404 0.80775699 1.0193906 1.0193906 + 6600 6.7113328 -9.3554765 0.61684835 1.0083102 1.0083102 + 6700 6.5896516 -9.2696941 0.58593745 1.0526316 1.0193906 + 6800 6.5609717 -9.2314045 1.2897992 1.0193906 1.0083102 + 6900 6.6225137 -9.2809347 0.47677707 1.0415512 1.0083102 + 7000 6.6617661 -9.3147214 0.72415312 1.0304709 1.0193906 + 7100 6.5773856 -9.2843036 0.7800794 1.0304709 1.0083102 + 7200 6.7300254 -9.4233488 0.73403634 1.0193906 1.0193906 + 7300 6.8497011 -9.4992354 0.97755826 1.0304709 1.0193906 + 7400 6.5848304 -9.2649536 0.89449647 1.0526316 1.0193906 + 7500 6.6468599 -9.3004561 0.53259674 1.0304709 1.0083102 + 7600 6.7096387 -9.3824628 0.40095675 1.0193906 1.0083102 + 7700 6.6205931 -9.2612947 0.44113095 1.0083102 1.0083102 + 7800 6.444935 -9.073124 0.47355329 1.0193906 1.0083102 + 7900 6.6143353 -9.2763501 0.57936627 1.0193906 1.0083102 + 8000 6.5718284 -9.2099799 0.88048189 1.0637119 1.0083102 + 8100 6.9155381 -9.5644544 0.36029314 1.0415512 1.0083102 + 8200 6.4217261 -9.0582117 0.4577164 1.0193906 1.0193906 + 8300 6.4639521 -9.0911283 0.50560328 1.0193906 1.0193906 + 8400 6.2047897 -8.8357836 0.71150301 1.0083102 1.0083102 + 8500 6.5688691 -9.2701491 0.5963871 1.0193906 1.0083102 + 8600 6.6803448 -9.3311473 0.47008064 1.0304709 1.0083102 + 8700 6.4794219 -9.1136868 0.97764575 1.0193906 1.0193906 + 8800 6.3899651 -9.0655629 0.72557611 1.0083102 1.0193906 + 8900 6.4446062 -9.1121453 0.53050589 1.0193906 1.0083102 + 9000 6.7012614 -9.3365992 0.63041848 1.0415512 1.0083102 + 9100 6.3982388 -9.0510004 0.34575359 1.0415512 1.0083102 + 9200 6.9775773 -9.6647109 0.97993232 1.0304709 1.0193906 + 9300 6.5504231 -9.2113542 0.58697844 1.0193906 1.0193906 + 9400 6.6900283 -9.3954145 0.40867465 1.0083102 1.0193906 + 9500 6.3553229 -8.9965934 0.60133843 1.0526316 1.0193906 + 9600 6.4861076 -9.1404384 1.0033387 1.0193906 1.0193906 + 9700 6.469481 -9.1202491 0.85523385 1.0083102 1.0193906 + 9800 6.5508552 -9.188341 0.6068644 1.0304709 1.0083102 + 9900 6.4355199 -9.1044882 0.83288252 1.0304709 1.0193906 + 10000 6.4850092 -9.1433721 0.58691238 1.0193906 1.0193906 +Loop time of 0.418243 on 4 procs for 10000 steps with 361 atoms + +Performance: 10328920.895 tau/day, 23909.539 timesteps/s +87.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.062269 | 0.073833 | 0.096031 | 4.9 | 17.65 +Neigh | 0.066658 | 0.072882 | 0.084956 | 2.7 | 17.43 +Comm | 0.10814 | 0.13013 | 0.14677 | 4.4 | 31.11 +Output | 0.0015733 | 0.0017747 | 0.0023153 | 0.7 | 0.42 +Modify | 0.060045 | 0.060904 | 0.061674 | 0.3 | 14.56 +Other | | 0.07872 | | | 18.82 + +Nlocal: 90.25 ave 92 max 89 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 33.25 ave 57 max 13 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 309.25 ave 496 max 125 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 1237 +Ave neighs/atom = 3.42659 +Neighbor list builds = 3620 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/balance/log.27Nov18.balance.group.dynamic.g++.2 b/examples/balance/log.27Nov18.balance.group.dynamic.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..b88593b718a3cf0c6b187d501eb165da461477fb --- /dev/null +++ b/examples/balance/log.27Nov18.balance.group.dynamic.g++.2 @@ -0,0 +1,110 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000552893 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000512123 seconds + iteration count = 1 + group weights: fast=1 slow=1 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 +fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} +fix 0 all balance 10 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.437 | 4.628 | 4.819 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 +Loop time of 1.95661 on 2 procs for 250 steps with 4000 atoms + +Performance: 55197.383 tau/day, 127.772 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0628 | 1.263 | 1.4632 | 17.8 | 64.55 +Neigh | 0.42332 | 0.43486 | 0.44639 | 1.7 | 22.22 +Comm | 0.033167 | 0.2449 | 0.45664 | 42.8 | 12.52 +Output | 0.00015879 | 0.00017142 | 0.00018406 | 0.0 | 0.01 +Modify | 0.010039 | 0.010042 | 0.010045 | 0.0 | 0.51 +Other | | 0.003658 | | | 0.19 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 10441 ave 10457 max 10425 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298332 ave 349156 max 247508 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596664 +Ave neighs/atom = 149.166 +Neighbor list builds = 25 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/balance/log.5Oct16.balance.group.dynamic.g++.4 b/examples/balance/log.27Nov18.balance.group.dynamic.g++.4 similarity index 73% rename from examples/balance/log.5Oct16.balance.group.dynamic.g++.4 rename to examples/balance/log.27Nov18.balance.group.dynamic.g++.4 index b7b893e5fd1a1f4a46d9fc0f45e08c8a3ac34dad..ec6fc449c40c0d78dfd3ad7ec7e53fdfe3abd53b 100644 --- a/examples/balance/log.5Oct16.balance.group.dynamic.g++.4 +++ b/examples/balance/log.27Nov18.balance.group.dynamic.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000427008 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -37,13 +39,18 @@ group slow type 2 balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted.txt balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 - rebalancing time: 0.000472069 seconds + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000735044 seconds iteration count = 2 group weights: fast=1 slow=1 initial/final max load/proc = 1200 1200 @@ -66,7 +73,7 @@ fix 1 all nve thermo 50 run 250 -Memory usage per processor = 2.9192 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.566 | 3.947 | 4.329 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 @@ -74,20 +81,20 @@ Step Temp E_pair E_mol TotEng Press Volume 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 -Loop time of 1.40299 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.48981 on 4 procs for 250 steps with 4000 atoms -Performance: 76978.657 tau/day, 178.191 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 72492.623 tau/day, 167.807 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22572 | 0.65681 | 1.1571 | 45.2 | 46.82 -Neigh | 0.16769 | 0.18555 | 0.20139 | 3.0 | 13.23 -Comm | 0.033973 | 0.55042 | 0.99983 | 51.1 | 39.23 -Output | 0.00012207 | 0.00013012 | 0.00014353 | 0.1 | 0.01 -Modify | 0.0053966 | 0.0054266 | 0.0054569 | 0.0 | 0.39 -Other | | 0.004645 | | | 0.33 +Pair | 0.22803 | 0.67101 | 1.1622 | 43.7 | 45.04 +Neigh | 0.20611 | 0.2259 | 0.23756 | 2.5 | 15.16 +Comm | 0.085412 | 0.58198 | 1.045 | 47.7 | 39.06 +Output | 0.00016332 | 0.00028861 | 0.0006516 | 0.0 | 0.02 +Modify | 0.0069213 | 0.0070978 | 0.0072331 | 0.1 | 0.48 +Other | | 0.003534 | | | 0.24 Nlocal: 1000 ave 1001 max 999 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/balance/log.27Nov18.balance.group.static.g++.2 b/examples/balance/log.27Nov18.balance.group.static.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..eb7a506e2c72b2ac78e41c56d834f61748e6ab13 --- /dev/null +++ b/examples/balance/log.27Nov18.balance.group.static.g++.2 @@ -0,0 +1,146 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.00050807 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +balance 1.0 shift x 5 1.1 # out unweighted.txt +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000545979 seconds + iteration count = 1 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +balance 1.0 x uniform + rebalancing time: 0.000159502 seconds + iteration count = 0 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +variable weight atom (type==1)*1.0+(type==2)*v_factor +balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt + rebalancing time: 0.000320673 seconds + iteration count = 1 + weight variable: weight + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +balance 1.0 x uniform + rebalancing time: 0.000132561 seconds + iteration count = 0 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt +balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 + rebalancing time: 0.000235796 seconds + iteration count = 1 + group weights: fast=1 slow=1 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -6.9453205 0 -5.4456955 -5.6812358 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 +Loop time of 1.99136 on 2 procs for 250 steps with 4000 atoms + +Performance: 54234.216 tau/day, 125.542 timesteps/s +99.0% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0081 | 1.262 | 1.5159 | 22.6 | 63.37 +Neigh | 0.40357 | 0.41713 | 0.43069 | 2.1 | 20.95 +Comm | 0.033287 | 0.30076 | 0.56822 | 48.8 | 15.10 +Output | 0.00014162 | 0.00015128 | 0.00016093 | 0.0 | 0.01 +Modify | 0.0072243 | 0.0073462 | 0.007468 | 0.1 | 0.37 +Other | | 0.003961 | | | 0.20 + +Nlocal: 2000 ave 2051 max 1949 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10443 ave 10506 max 10380 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298332 ave 363449 max 233215 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596664 +Ave neighs/atom = 149.166 +Neighbor list builds = 24 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/balance/log.5Oct16.balance.group.static.g++.4 b/examples/balance/log.27Nov18.balance.group.static.g++.4 similarity index 74% rename from examples/balance/log.5Oct16.balance.group.static.g++.4 rename to examples/balance/log.27Nov18.balance.group.static.g++.4 index be7a8dfc2866f94bf19bcd15ad3942c69b6aa010..d792f1af931fd1df3504d94b5a2a2b05c0fd1cd0 100644 --- a/examples/balance/log.5Oct16.balance.group.static.g++.4 +++ b/examples/balance/log.27Nov18.balance.group.static.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000426769 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -32,13 +34,18 @@ neigh_modify every 2 delay 4 check yes balance 1.0 shift x 5 1.1 # out unweighted.txt Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 - rebalancing time: 0.00113606 seconds + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000867605 seconds iteration count = 2 initial/final max load/proc = 1200 1200 initial/final imbalance factor = 1.2 1.2 @@ -47,7 +54,7 @@ Neighbor list info ... z cuts: 0 1 balance 1.0 x uniform - rebalancing time: 0.00050211 seconds + rebalancing time: 0.000295401 seconds iteration count = 0 initial/final max load/proc = 1200 1200 initial/final imbalance factor = 1.2 1.2 @@ -57,7 +64,7 @@ balance 1.0 x uniform variable weight atom (type==1)*1.0+(type==2)*v_factor balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt - rebalancing time: 0.000926018 seconds + rebalancing time: 0.000428915 seconds iteration count = 2 weight variable: weight initial/final max load/proc = 1200 1200 @@ -67,7 +74,7 @@ balance 1.0 shift x 5 1.1 weight var weight # out weighted_var.txt z cuts: 0 1 balance 1.0 x uniform - rebalancing time: 0.000455856 seconds + rebalancing time: 0.000236273 seconds iteration count = 0 initial/final max load/proc = 1200 1200 initial/final imbalance factor = 1.2 1.2 @@ -81,7 +88,7 @@ group slow type 2 1400 atoms in group slow balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow ${factor} # out weighted_group.txt balance 1.0 shift x 5 1.1 weight group 2 fast 1.0 slow 1.0 - rebalancing time: 0.00071907 seconds + rebalancing time: 0.000319958 seconds iteration count = 2 group weights: fast=1 slow=1 initial/final max load/proc = 1200 1200 @@ -102,7 +109,7 @@ fix 1 all nve thermo 50 run 250 -Memory usage per processor = 2.77892 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.713 | 4.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 @@ -110,20 +117,20 @@ Step Temp E_pair E_mol TotEng Press 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 -Loop time of 1.42478 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.45972 on 4 procs for 250 steps with 4000 atoms -Performance: 75800.979 tau/day, 175.465 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 73986.752 tau/day, 171.266 timesteps/s +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.35155 | 0.65282 | 1.1868 | 42.1 | 45.82 -Neigh | 0.12951 | 0.16927 | 0.20492 | 7.4 | 11.88 -Comm | 0.03706 | 0.59419 | 0.90483 | 44.8 | 41.70 -Output | 0.00011921 | 0.00013947 | 0.00015664 | 0.1 | 0.01 -Modify | 0.0023413 | 0.0032853 | 0.0043154 | 1.2 | 0.23 -Other | | 0.005085 | | | 0.36 +Pair | 0.34936 | 0.66325 | 1.1729 | 40.9 | 45.44 +Neigh | 0.15811 | 0.20835 | 0.24806 | 7.4 | 14.27 +Comm | 0.04955 | 0.57875 | 0.86745 | 43.6 | 39.65 +Output | 0.00015831 | 0.00028872 | 0.00064492 | 0.0 | 0.02 +Modify | 0.0030367 | 0.0040676 | 0.0050561 | 1.1 | 0.28 +Other | | 0.005014 | | | 0.34 Nlocal: 1000 ave 1263 max 712 min Histogram: 1 0 0 0 1 0 1 0 0 1 diff --git a/examples/balance/log.27Nov18.balance.kspace.g++.2 b/examples/balance/log.27Nov18.balance.kspace.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..13e24ed17a0de6610ca9c4d97dd61b02b004c5fe --- /dev/null +++ b/examples/balance/log.27Nov18.balance.kspace.g++.2 @@ -0,0 +1,117 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +#atom_style charge +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000510931 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type +#set type 1:2 charge 0.0 + +velocity all create 1.0 87287 + +pair_style lj/long/coul/long long off 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +kspace_style pppm/disp 1.0e-4 +kspace_modify gewald/disp 0.1 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 500 +PPPMDisp initialization ... + Dispersion G vector (1/distance) = 0.1 + Dispersion grid = 2 2 2 + Dispersion stencil order = 5 + Dispersion estimated absolute RMS force accuracy = 1.01251 + Dispersion estimated absolute real space RMS force accuracy = 1.01251 + Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07 + Disperion estimated relative force accuracy = 1.01251 + using double precision FFTs + 3d grid and FFT values/proc dispersion = 294 4 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/long/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.846 | 5.014 | 5.182 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 52.148338 0 53.647963 94.09503 4738.2137 + 50 17.747599 42.836975 0 69.451719 143.44398 4738.2137 + 100 9.0390947 49.78615 0 63.341402 117.79296 4738.2137 + 150 13.456072 47.810527 0 67.989589 140.52068 4738.2137 + 200 11.358932 52.542448 0 69.576586 142.87196 4738.2137 + 250 13.204593 48.601437 0 68.403375 134.97484 4738.2137 + 300 12.061996 50.642194 0 68.730665 133.27077 4738.2137 + 350 14.107163 50.201375 0 71.356829 143.54662 4738.2137 + 400 12.053939 50.221116 0 68.297504 132.01999 4738.2137 + 450 13.523963 50.829687 0 71.11056 143.8183 4738.2137 + 500 13.135822 50.150114 0 69.848921 137.26364 4738.2137 +Loop time of 6.95261 on 2 procs for 500 steps with 4000 atoms + +Performance: 31067.471 tau/day, 71.915 timesteps/s +99.5% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.8521 | 3.0997 | 3.3472 | 14.1 | 44.58 +Kspace | 1.1859 | 1.303 | 1.4202 | 10.3 | 18.74 +Neigh | 2.2324 | 2.387 | 2.5417 | 10.0 | 34.33 +Comm | 0.1003 | 0.12513 | 0.14996 | 7.0 | 1.80 +Output | 0.00033641 | 0.00036693 | 0.00039744 | 0.0 | 0.01 +Modify | 0.026408 | 0.02737 | 0.028331 | 0.6 | 0.39 +Other | | 0.009989 | | | 0.14 + +Nlocal: 2000 ave 2316 max 1684 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 9543.5 ave 9675 max 9412 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 254445 ave 276022 max 232868 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 508890 +Ave neighs/atom = 127.222 +Neighbor list builds = 124 +Dangerous builds = 97 +Total wall time: 0:00:06 diff --git a/examples/balance/log.5Oct16.balance.kspace.g++.4 b/examples/balance/log.27Nov18.balance.kspace.g++.4 similarity index 58% rename from examples/balance/log.5Oct16.balance.kspace.g++.4 rename to examples/balance/log.27Nov18.balance.kspace.g++.4 index 0a98c0d14f873a76ba391e1a854856339d9b7a88..7745b3e602082103b55417f5761198a2815e5c87 100644 --- a/examples/balance/log.5Oct16.balance.kspace.g++.4 +++ b/examples/balance/log.27Nov18.balance.kspace.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000432491 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -61,50 +63,55 @@ PPPMDisp initialization ... using double precision FFTs 3d grid and FFT values/proc dispersion = 294 4 Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 -Memory usage per processor = 3.32692 Mbytes + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/long/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.291 | 4.423 | 4.656 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 52.148338 0 53.647963 94.09503 4738.2137 50 17.850656 42.620113 0 69.389403 142.80556 4738.2137 100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137 150 13.992056 47.731988 0 68.714825 140.56926 4738.2137 - 200 11.617635 52.509395 0 69.931491 142.6933 4738.2137 - 250 13.536262 48.330072 0 68.629389 133.91619 4738.2137 - 300 12.619739 50.32635 0 69.251226 132.46483 4738.2137 - 350 14.513905 50.104058 0 71.869473 143.37708 4738.2137 - 400 12.410226 49.786147 0 68.396832 130.38693 4738.2137 - 450 13.812498 51.076195 0 71.789763 144.8252 4738.2137 - 500 13.278792 50.270368 0 70.183575 136.8547 4738.2137 -Loop time of 5.24456 on 4 procs for 500 steps with 4000 atoms - -Performance: 41185.531 tau/day, 95.337 timesteps/s -98.8% CPU use with 4 MPI tasks x no OpenMP threads + 200 11.617635 52.509394 0 69.93149 142.6933 4738.2137 + 250 13.536287 48.33108 0 68.630434 133.91794 4738.2137 + 300 12.619985 50.328139 0 69.253384 132.46719 4738.2137 + 350 14.497923 50.092405 0 71.833853 143.39356 4738.2137 + 400 12.228079 50.202361 0 68.539894 131.75614 4738.2137 + 450 14.01349 50.908526 0 71.923506 144.25732 4738.2137 + 500 13.277341 50.381613 0 70.292644 137.20282 4738.2137 +Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms + +Performance: 34960.628 tau/day, 80.927 timesteps/s +93.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.64469 | 1.5898 | 2.5249 | 68.8 | 30.31 -Kspace | 0.63052 | 2.3872 | 3.9848 | 97.6 | 45.52 -Neigh | 0.2153 | 0.986 | 1.9625 | 76.8 | 18.80 -Comm | 0.094079 | 0.25333 | 0.3749 | 23.9 | 4.83 -Output | 0.0002811 | 0.00035048 | 0.00040078 | 0.3 | 0.01 -Modify | 0.013268 | 0.016651 | 0.021077 | 2.6 | 0.32 -Other | | 0.01122 | | | 0.21 - -Nlocal: 1000 ave 2010 max 228 min +Pair | 0.74813 | 1.6453 | 2.5052 | 65.7 | 26.63 +Kspace | 1.036 | 2.9098 | 4.5974 | 94.8 | 47.10 +Neigh | 0.27464 | 1.2099 | 2.4155 | 84.8 | 19.58 +Comm | 0.1711 | 0.36843 | 0.5217 | 25.2 | 5.96 +Output | 0.00052595 | 0.0053349 | 0.0074508 | 3.8 | 0.09 +Modify | 0.023363 | 0.027308 | 0.032521 | 2.3 | 0.44 +Other | | 0.01228 | | | 0.20 + +Nlocal: 1000 ave 2002 max 241 min Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 7559.75 ave 9255 max 5915 min +Nghost: 7608 ave 9312 max 5850 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 127415 ave 215720 max 45292 min +Neighs: 127345 ave 211903 max 47616 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Total # of neighbors = 509660 -Ave neighs/atom = 127.415 +Total # of neighbors = 509381 +Ave neighs/atom = 127.345 Neighbor list builds = 124 Dangerous builds = 97 -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/balance/log.27Nov18.balance.neigh.dynamic.g++.2 b/examples/balance/log.27Nov18.balance.neigh.dynamic.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..aef8d9088935a19ec331bd24230c8a91478b171f --- /dev/null +++ b/examples/balance/log.27Nov18.balance.neigh.dynamic.g++.2 @@ -0,0 +1,228 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000553608 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.8 weight store WEIGHT +compute p all property/atom d_WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mp4 c_p type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 amap 0.0 2.0 cf 0.1 3 min blue 0.5 green max red + +thermo 50 +run 500 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65) +Per MPI rank memory allocation (min/avg/max) = 4.562 | 4.753 | 4.944 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 + 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137 + 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137 + 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137 + 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137 + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 +Loop time of 3.92718 on 2 procs for 500 steps with 4000 atoms + +Performance: 55001.290 tau/day, 127.318 timesteps/s +99.2% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2902 | 2.6102 | 2.9303 | 19.8 | 66.47 +Neigh | 0.89715 | 0.89718 | 0.8972 | 0.0 | 22.85 +Comm | 0.074355 | 0.39408 | 0.7138 | 50.9 | 10.03 +Output | 0.0003202 | 0.00035989 | 0.00039959 | 0.0 | 0.01 +Modify | 0.016438 | 0.016832 | 0.017226 | 0.3 | 0.43 +Other | | 0.008523 | | | 0.22 + +Nlocal: 2000 ave 2056 max 1944 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10457.5 ave 10508 max 10407 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298070 ave 333007 max 263132 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596139 +Ave neighs/atom = 149.035 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 + 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137 + 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 4738.2137 + 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 4738.2137 + 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 4738.2137 + 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 4738.2137 + 800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 4738.2137 + 850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 4738.2137 + 900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137 + 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137 + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 +Loop time of 3.83028 on 2 procs for 500 steps with 4000 atoms + +Performance: 56392.741 tau/day, 130.539 timesteps/s +99.6% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.263 | 2.5605 | 2.858 | 18.6 | 66.85 +Neigh | 0.8789 | 0.88341 | 0.88791 | 0.5 | 23.06 +Comm | 0.068052 | 0.36076 | 0.65347 | 48.7 | 9.42 +Output | 0.0003016 | 0.0003438 | 0.000386 | 0.0 | 0.01 +Modify | 0.016381 | 0.016829 | 0.017277 | 0.3 | 0.44 +Other | | 0.008426 | | | 0.22 + +Nlocal: 2000 ave 2049 max 1951 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10389 ave 10436 max 10342 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 300836 ave 335987 max 265684 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 601671 +Ave neighs/atom = 150.418 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 + 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137 + 1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 4738.2137 + 1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 4738.2137 + 1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 4738.2137 + 1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 4738.2137 + 1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137 + 1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137 + 1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137 + 1450 0.5421844 -6.2574683 0 -5.444395 -1.7901189 4738.2137 + 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137 +Loop time of 3.81946 on 2 procs for 500 steps with 4000 atoms + +Performance: 56552.445 tau/day, 130.908 timesteps/s +99.6% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2594 | 2.5549 | 2.8504 | 18.5 | 66.89 +Neigh | 0.86746 | 0.87203 | 0.8766 | 0.5 | 22.83 +Comm | 0.06715 | 0.36699 | 0.66684 | 49.5 | 9.61 +Output | 0.00029325 | 0.00033867 | 0.00038409 | 0.0 | 0.01 +Modify | 0.016529 | 0.016817 | 0.017105 | 0.2 | 0.44 +Other | | 0.008371 | | | 0.22 + +Nlocal: 2000 ave 2034 max 1966 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10386 ave 10936 max 9836 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 302958 ave 337188 max 268729 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 605917 +Ave neighs/atom = 151.479 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.758 | 4.946 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000344 4738.2137 + 1550 0.53713593 -6.2504069 0 -5.4449044 -1.764709 4738.2137 + 1600 0.54679556 -6.2646482 0 -5.4446599 -1.8115775 4738.2137 + 1650 0.53806577 -6.2519006 0 -5.4450037 -1.7409142 4738.2137 + 1700 0.5347951 -6.2468962 0 -5.4449041 -1.7162331 4738.2137 + 1750 0.53714568 -6.2506577 0 -5.4451406 -1.7340499 4738.2137 + 1800 0.52749839 -6.2358664 0 -5.4448167 -1.6874961 4738.2137 + 1850 0.54585956 -6.2629394 0 -5.4443547 -1.7758764 4738.2137 + 1900 0.53010831 -6.2387561 0 -5.4437925 -1.6381825 4738.2137 + 1950 0.54288557 -6.2583073 0 -5.4441826 -1.7368524 4738.2137 + 2000 0.52765923 -6.2348572 0 -5.4435663 -1.5588839 4738.2137 +Loop time of 3.78423 on 2 procs for 500 steps with 4000 atoms + +Performance: 57078.976 tau/day, 132.127 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2449 | 2.5388 | 2.8328 | 18.4 | 67.09 +Neigh | 0.85527 | 0.85828 | 0.86129 | 0.3 | 22.68 +Comm | 0.065453 | 0.36215 | 0.65885 | 49.3 | 9.57 +Output | 0.00030518 | 0.00032794 | 0.00035071 | 0.0 | 0.01 +Modify | 0.016444 | 0.016597 | 0.01675 | 0.1 | 0.44 +Other | | 0.008044 | | | 0.21 + +Nlocal: 2000 ave 2031 max 1969 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10334 ave 10921 max 9747 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 303988 ave 338808 max 269168 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 607976 +Ave neighs/atom = 151.994 +Neighbor list builds = 51 +Dangerous builds = 0 + +Total wall time: 0:00:15 diff --git a/examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4 b/examples/balance/log.27Nov18.balance.neigh.dynamic.g++.4 similarity index 71% rename from examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4 rename to examples/balance/log.27Nov18.balance.neigh.dynamic.g++.4 index 979da10e6c290c7f35031b01a9ddacec9ff9c686..08a59785d4a7b3ce2d3f22f74b3b5f5b5f9e8c3d 100644 --- a/examples/balance/log.5Oct16.balance.neigh.dynamic.g++.4 +++ b/examples/balance/log.27Nov18.balance.neigh.dynamic.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000430107 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -51,14 +53,19 @@ fix 1 all nve thermo 50 run 500 Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 -WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67) -Memory usage per processor = 3.0442 Mbytes + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65) +Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 @@ -71,20 +78,20 @@ Step Temp E_pair E_mol TotEng Press Volume 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 -Loop time of 2.30888 on 4 procs for 500 steps with 4000 atoms +Loop time of 2.45924 on 4 procs for 500 steps with 4000 atoms -Performance: 93551.974 tau/day, 216.555 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 87831.985 tau/day, 203.315 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.0928 | 1.4128 | 1.6873 | 21.3 | 61.19 -Neigh | 0.26037 | 0.38342 | 0.55053 | 20.2 | 16.61 -Comm | 0.33912 | 0.49342 | 0.644 | 18.3 | 21.37 -Output | 0.00029206 | 0.00033247 | 0.00037789 | 0.2 | 0.01 -Modify | 0.0062437 | 0.0082552 | 0.010971 | 2.2 | 0.36 -Other | | 0.01067 | | | 0.46 +Pair | 1.1372 | 1.4179 | 1.6656 | 18.1 | 57.66 +Neigh | 0.30681 | 0.46841 | 0.69372 | 24.1 | 19.05 +Comm | 0.46019 | 0.55206 | 0.6052 | 7.7 | 22.45 +Output | 0.00034404 | 0.0005753 | 0.001132 | 0.0 | 0.02 +Modify | 0.007339 | 0.0099927 | 0.013719 | 2.7 | 0.41 +Other | | 0.01029 | | | 0.42 Nlocal: 1000 ave 1549 max 605 min Histogram: 2 0 0 0 0 0 1 0 0 1 @@ -98,7 +105,7 @@ Ave neighs/atom = 149.308 Neighbor list builds = 50 Dangerous builds = 0 run 500 -Memory usage per processor = 3.06519 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137 @@ -111,20 +118,20 @@ Step Temp E_pair E_mol TotEng Press Volume 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 -Loop time of 2.16949 on 4 procs for 500 steps with 4000 atoms +Loop time of 2.389 on 4 procs for 500 steps with 4000 atoms -Performance: 99562.401 tau/day, 230.469 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 90414.542 tau/day, 209.293 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1466 | 1.3644 | 1.5476 | 15.2 | 62.89 -Neigh | 0.25492 | 0.38744 | 0.57253 | 22.1 | 17.86 -Comm | 0.34836 | 0.39805 | 0.45037 | 6.7 | 18.35 -Output | 0.00028539 | 0.00031531 | 0.00037646 | 0.2 | 0.01 -Modify | 0.0060055 | 0.008239 | 0.011282 | 2.5 | 0.38 -Other | | 0.01107 | | | 0.51 +Pair | 1.2112 | 1.381 | 1.5214 | 11.0 | 57.81 +Neigh | 0.29746 | 0.48382 | 0.74669 | 27.5 | 20.25 +Comm | 0.40449 | 0.50032 | 0.57922 | 9.4 | 20.94 +Output | 0.00033617 | 0.00064272 | 0.0013907 | 0.0 | 0.03 +Modify | 0.0070128 | 0.010942 | 0.015494 | 3.7 | 0.46 +Other | | 0.01223 | | | 0.51 Nlocal: 1000 ave 1569 max 595 min Histogram: 2 0 0 0 0 0 1 0 0 1 @@ -138,7 +145,7 @@ Ave neighs/atom = 150.169 Neighbor list builds = 53 Dangerous builds = 0 run 500 -Memory usage per processor = 3.06519 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 @@ -151,20 +158,20 @@ Step Temp E_pair E_mol TotEng Press Volume 1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 -Loop time of 2.17283 on 4 procs for 500 steps with 4000 atoms +Loop time of 2.45895 on 4 procs for 500 steps with 4000 atoms -Performance: 99409.423 tau/day, 230.114 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 87842.291 tau/day, 203.339 timesteps/s +95.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1581 | 1.3768 | 1.574 | 15.8 | 63.37 -Neigh | 0.24753 | 0.3727 | 0.54533 | 21.2 | 17.15 -Comm | 0.33306 | 0.40373 | 0.47481 | 9.3 | 18.58 -Output | 0.00036979 | 0.0003832 | 0.00039721 | 0.0 | 0.02 -Modify | 0.0059896 | 0.0082257 | 0.011168 | 2.5 | 0.38 -Other | | 0.01095 | | | 0.50 +Pair | 1.2592 | 1.4017 | 1.5327 | 11.0 | 57.01 +Neigh | 0.28831 | 0.47661 | 0.75988 | 28.7 | 19.38 +Comm | 0.41426 | 0.54907 | 0.6044 | 10.6 | 22.33 +Output | 0.0003705 | 0.00060898 | 0.0012109 | 0.0 | 0.02 +Modify | 0.014004 | 0.016774 | 0.020669 | 1.9 | 0.68 +Other | | 0.01415 | | | 0.58 Nlocal: 1000 ave 1543 max 605 min Histogram: 2 0 0 0 0 0 1 0 0 1 @@ -178,7 +185,7 @@ Ave neighs/atom = 150.494 Neighbor list builds = 51 Dangerous builds = 0 run 500 -Memory usage per processor = 3.06519 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137 1550 0.55327018 -6.2750126 0 -5.4453148 -1.9506585 4738.2137 @@ -191,20 +198,20 @@ Step Temp E_pair E_mol TotEng Press Volume 1900 0.53992511 -6.254136 0 -5.4444508 -1.7768715 4738.2137 1950 0.54665895 -6.2640958 0 -5.4443124 -1.7946993 4738.2137 2000 0.5455751 -6.2625337 0 -5.4443756 -1.8072242 4738.2137 -Loop time of 2.20474 on 4 procs for 500 steps with 4000 atoms +Loop time of 2.42708 on 4 procs for 500 steps with 4000 atoms -Performance: 97970.946 tau/day, 226.785 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 88995.678 tau/day, 206.009 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1731 | 1.3783 | 1.5498 | 14.7 | 62.51 -Neigh | 0.26429 | 0.40654 | 0.59777 | 22.6 | 18.44 -Comm | 0.36731 | 0.40043 | 0.44935 | 5.2 | 18.16 -Output | 0.00030565 | 0.00033122 | 0.00039625 | 0.2 | 0.02 -Modify | 0.0059974 | 0.008266 | 0.01132 | 2.6 | 0.37 -Other | | 0.01088 | | | 0.49 +Pair | 1.2482 | 1.3902 | 1.5329 | 10.6 | 57.28 +Neigh | 0.31099 | 0.50813 | 0.78451 | 28.1 | 20.94 +Comm | 0.37293 | 0.5011 | 0.58684 | 11.2 | 20.65 +Output | 0.00033593 | 0.00060582 | 0.0012991 | 0.0 | 0.02 +Modify | 0.007091 | 0.0097566 | 0.013303 | 2.7 | 0.40 +Other | | 0.01727 | | | 0.71 Nlocal: 1000 ave 1539 max 607 min Histogram: 2 0 0 0 0 0 1 0 0 1 @@ -218,4 +225,4 @@ Ave neighs/atom = 151.655 Neighbor list builds = 56 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:09 diff --git a/examples/balance/log.27Nov18.balance.neigh.rcb.g++.2 b/examples/balance/log.27Nov18.balance.neigh.rcb.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..42b04f818c71d53a5344a8b08cc5a4cb0a9f50af --- /dev/null +++ b/examples/balance/log.27Nov18.balance.neigh.rcb.g++.2 @@ -0,0 +1,141 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000511885 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +comm_style tiled + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +fix 0 all balance 50 1.0 rcb weight neigh 0.8 weight store WEIGHT +compute p all property/atom d_WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 + +run 250 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65) +Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.329 | 4.52 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 4738.2137 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 4738.2137 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 4738.2137 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 +Loop time of 1.80309 on 2 procs for 250 steps with 4000 atoms + +Performance: 59897.213 tau/day, 138.651 timesteps/s +97.9% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2185 | 1.2646 | 1.3106 | 4.1 | 70.13 +Neigh | 0.43131 | 0.43248 | 0.43365 | 0.2 | 23.99 +Comm | 0.045418 | 0.090311 | 0.1352 | 14.9 | 5.01 +Output | 0.00017476 | 0.00021195 | 0.00024915 | 0.0 | 0.01 +Modify | 0.011012 | 0.01103 | 0.011048 | 0.0 | 0.61 +Other | | 0.004476 | | | 0.25 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 10412.5 ave 10414 max 10411 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298332 ave 299797 max 296867 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596664 +Ave neighs/atom = 149.166 +Neighbor list builds = 25 +Dangerous builds = 0 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.929 | 4.929 | 4.93 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 4738.2137 + 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 4738.2137 + 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 4738.2137 + 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137 + 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137 + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 +Loop time of 1.77097 on 2 procs for 250 steps with 4000 atoms + +Performance: 60983.669 tau/day, 141.166 timesteps/s +99.4% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2353 | 1.2515 | 1.2678 | 1.5 | 70.67 +Neigh | 0.44235 | 0.44303 | 0.44371 | 0.1 | 25.02 +Comm | 0.045978 | 0.061555 | 0.077133 | 6.3 | 3.48 +Output | 0.0001564 | 0.00016713 | 0.00017786 | 0.0 | 0.01 +Modify | 0.010305 | 0.01031 | 0.010315 | 0.0 | 0.58 +Other | | 0.004365 | | | 0.25 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 2 0 0 0 0 0 0 0 0 0 +Nghost: 10466.5 ave 10470 max 10463 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 298070 ave 349236 max 246903 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 596139 +Ave neighs/atom = 149.035 +Neighbor list builds = 26 +Dangerous builds = 0 + +Total wall time: 0:00:03 diff --git a/examples/balance/log.5Oct16.balance.neigh.rcb.g++.4 b/examples/balance/log.27Nov18.balance.neigh.rcb.g++.4 similarity index 60% rename from examples/balance/log.5Oct16.balance.neigh.rcb.g++.4 rename to examples/balance/log.27Nov18.balance.neigh.rcb.g++.4 index 0ab49c229f9874cc30920d188066cbf36f504c09..4a2a7477738f39138bbcf1c281168ec3f6c88506 100644 --- a/examples/balance/log.5Oct16.balance.neigh.rcb.g++.4 +++ b/examples/balance/log.27Nov18.balance.neigh.rcb.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000440836 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -54,14 +56,19 @@ thermo 50 run 250 Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 -WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67) -Memory usage per processor = 2.90262 Mbytes + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65) +Per MPI rank memory allocation (min/avg/max) = 3.917 | 3.927 | 3.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 @@ -69,34 +76,34 @@ Step Temp E_pair E_mol TotEng Press Volume 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 -Loop time of 0.956315 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.0693 on 4 procs for 250 steps with 4000 atoms -Performance: 112933.523 tau/day, 261.420 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 101000.295 tau/day, 233.797 timesteps/s +89.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.5859 | 0.6311 | 0.66986 | 4.1 | 65.99 -Neigh | 0.16996 | 0.18014 | 0.19678 | 2.4 | 18.84 -Comm | 0.078254 | 0.13416 | 0.18229 | 10.9 | 14.03 -Output | 0.00025582 | 0.0002594 | 0.00026608 | 0.0 | 0.03 -Modify | 0.0051248 | 0.0054137 | 0.0057077 | 0.3 | 0.57 -Other | | 0.005242 | | | 0.55 - -Nlocal: 1000 ave 1103 max 932 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 7617 ave 7871 max 7360 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 149349 ave 169737 max 137211 min -Histogram: 2 0 0 0 1 0 0 0 0 1 +Pair | 0.58255 | 0.65493 | 0.72281 | 8.3 | 61.25 +Neigh | 0.214 | 0.22344 | 0.23158 | 1.4 | 20.90 +Comm | 0.10451 | 0.17801 | 0.25967 | 17.3 | 16.65 +Output | 0.00015521 | 0.00020903 | 0.00034142 | 0.0 | 0.02 +Modify | 0.007113 | 0.0073407 | 0.0076027 | 0.2 | 0.69 +Other | | 0.005369 | | | 0.50 + +Nlocal: 1000 ave 1005 max 996 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 7674 ave 7679 max 7670 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 149349 ave 149991 max 147960 min +Histogram: 1 0 0 0 0 0 0 1 0 2 Total # of neighbors = 597396 Ave neighs/atom = 149.349 Neighbor list builds = 25 Dangerous builds = 0 run 250 -Memory usage per processor = 2.90266 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.922 | 4.004 | 4.078 Mbytes Step Temp E_pair E_mol TotEng Press Volume 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137 @@ -104,31 +111,31 @@ Step Temp E_pair E_mol TotEng Press Volume 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 -Loop time of 0.97826 on 4 procs for 250 steps with 4000 atoms +Loop time of 0.999028 on 4 procs for 250 steps with 4000 atoms -Performance: 110400.094 tau/day, 255.556 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 108105.088 tau/day, 250.243 timesteps/s +93.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.62013 | 0.63258 | 0.63864 | 0.9 | 64.66 -Neigh | 0.17712 | 0.18068 | 0.18788 | 1.0 | 18.47 -Comm | 0.14206 | 0.15504 | 0.17108 | 2.7 | 15.85 -Output | 0.00014997 | 0.00018102 | 0.000247 | 0.3 | 0.02 -Modify | 0.0047612 | 0.0049355 | 0.0050402 | 0.1 | 0.50 -Other | | 0.004845 | | | 0.50 - -Nlocal: 1000 ave 1003 max 997 min +Pair | 0.60256 | 0.6507 | 0.68091 | 3.8 | 65.13 +Neigh | 0.21602 | 0.21945 | 0.22516 | 0.8 | 21.97 +Comm | 0.087366 | 0.11787 | 0.16957 | 9.6 | 11.80 +Output | 0.00016737 | 0.00028127 | 0.00057006 | 0.0 | 0.03 +Modify | 0.0065138 | 0.0066211 | 0.0067828 | 0.1 | 0.66 +Other | | 0.004103 | | | 0.41 + +Nlocal: 1000 ave 1005 max 994 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 7675.75 ave 7703 max 7648 min Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 7662.75 ave 7668 max 7656 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 149308 ave 151009 max 146887 min -Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 149308 ave 173909 max 124842 min +Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 597231 Ave neighs/atom = 149.308 Neighbor list builds = 25 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/balance/log.27Nov18.balance.neigh.static.g++.2 b/examples/balance/log.27Nov18.balance.neigh.static.g++.2 new file mode 100644 index 0000000000000000000000000000000000000000..de3aae921cb93168d155df23b8753a253cfb4eea --- /dev/null +++ b/examples/balance/log.27Nov18.balance.neigh.static.g++.2 @@ -0,0 +1,211 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +variable factor index 1.0 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 2 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000495195 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes + +balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65) + rebalancing time: 0.000623703 seconds + iteration count = 1 + neigh weight factor: 0.8 + initial/final max load/proc = 2000 2000 + initial/final imbalance factor = 1 1 + x cuts: 0 0.5 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 1 all nve + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 post no +Per MPI rank memory allocation (min/avg/max) = 4.297 | 4.488 | 4.678 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1 -6.9453205 0 -5.4456955 -5.6812358 + 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 + 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 + 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 + 200 0.536665 -6.2530113 0 -5.448215 -1.933468 + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 +Loop time of 1.97176 on 2 procs for 250 steps with 4000 atoms + +balance 1.0 shift x 10 1.0 weight neigh 0.8 + rebalancing time: 0.000482321 seconds + iteration count = 10 + neigh weight factor: 0.8 + initial/final max load/proc = 290759 262123 + initial/final imbalance factor = 1.10982 1.00052 + x cuts: 0 0.45166 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 post no +Per MPI rank memory allocation (min/avg/max) = 4.304 | 4.492 | 4.681 Mbytes +Step Temp E_pair E_mol TotEng Press + 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 + 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 + 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 + 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 + 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 +Loop time of 1.77716 on 2 procs for 250 steps with 4000 atoms + +balance 1.0 shift x 10 1.0 weight neigh 0.8 + rebalancing time: 0.000497341 seconds + iteration count = 10 + neigh weight factor: 0.8 + initial/final max load/proc = 296648 269016 + initial/final imbalance factor = 1.10642 1.00336 + x cuts: 0 0.501461 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 post no +Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes +Step Temp E_pair E_mol TotEng Press + 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 + 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 + 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 + 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 + 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 + 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 +Loop time of 2.0039 on 2 procs for 250 steps with 4000 atoms + +balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 + rebalancing time: 0.000368118 seconds + iteration count = 10 + neigh weight factor: 0.8 + time weight factor: 0.6 + initial/final max load/proc = 168.493 167.093 + initial/final imbalance factor = 1.00948 1.00109 + x cuts: 0 0.499991 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes +Step Temp E_pair E_mol TotEng Press + 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 + 800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 + 850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 + 900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 + 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 +Loop time of 2.0382 on 2 procs for 250 steps with 4000 atoms + +Performance: 52987.998 tau/day, 122.657 timesteps/s +98.9% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.96918 | 1.257 | 1.5449 | 25.7 | 61.67 +Neigh | 0.40421 | 0.42672 | 0.44923 | 3.4 | 20.94 +Comm | 0.032542 | 0.34306 | 0.65358 | 53.0 | 16.83 +Output | 0.00014377 | 0.00015366 | 0.00016356 | 0.0 | 0.01 +Modify | 0.0070617 | 0.007337 | 0.0076122 | 0.3 | 0.36 +Other | | 0.003878 | | | 0.19 + +Nlocal: 2000 ave 2056 max 1944 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10403.5 ave 10525 max 10282 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 300836 ave 365656 max 236015 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 601671 +Ave neighs/atom = 150.418 +Neighbor list builds = 25 +Dangerous builds = 0 +balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 + rebalancing time: 0.000344753 seconds + iteration count = 10 + neigh weight factor: 0.8 + time weight factor: 0.6 + initial/final max load/proc = 170.235 168.809 + initial/final imbalance factor = 1.01037 1.00191 + x cuts: 0 0.49755 1 + y cuts: 0 1 + z cuts: 0 1 +run 250 +Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.683 | 4.686 Mbytes +Step Temp E_pair E_mol TotEng Press + 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 + 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 + 1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 + 1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 + 1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 + 1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 +Loop time of 2.01086 on 2 procs for 250 steps with 4000 atoms + +Performance: 53708.387 tau/day, 124.325 timesteps/s +98.9% CPU use with 2 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0037 | 1.2615 | 1.5192 | 23.0 | 62.73 +Neigh | 0.40846 | 0.4277 | 0.44695 | 2.9 | 21.27 +Comm | 0.033029 | 0.31012 | 0.5872 | 49.8 | 15.42 +Output | 0.00014424 | 0.00015259 | 0.00016093 | 0.0 | 0.01 +Modify | 0.007298 | 0.0074347 | 0.0075715 | 0.2 | 0.37 +Other | | 0.003999 | | | 0.20 + +Nlocal: 2000 ave 2038 max 1962 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Nghost: 10391 ave 10489 max 10293 min +Histogram: 1 0 0 0 0 0 0 0 0 1 +Neighs: 301104 ave 358264 max 243943 min +Histogram: 1 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 602207 +Ave neighs/atom = 150.552 +Neighbor list builds = 25 +Dangerous builds = 0 + +Total wall time: 0:00:09 diff --git a/examples/balance/log.5Oct16.balance.neigh.static.g++.4 b/examples/balance/log.27Nov18.balance.neigh.static.g++.4 similarity index 64% rename from examples/balance/log.5Oct16.balance.neigh.static.g++.4 rename to examples/balance/log.27Nov18.balance.neigh.static.g++.4 index 0e9550ceb58b6b0b409bbab45b3c3c9f8b64284f..3a9ab43cb13bd173c2c6e71bc679418b35534a40 100644 --- a/examples/balance/log.5Oct16.balance.neigh.static.g++.4 +++ b/examples/balance/log.27Nov18.balance.neigh.static.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000429153 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -32,14 +34,19 @@ neigh_modify every 2 delay 4 check yes balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 -WARNING: Balance weight neigh skipped b/c no list found (../imbalance_neigh.cpp:67) - rebalancing time: 0.00039506 seconds + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +WARNING: Balance weight neigh skipped b/c no list found (src/imbalance_neigh.cpp:65) + rebalancing time: 0.000684023 seconds iteration count = 3 neigh weight factor: 0.8 initial/final max load/proc = 1200 1000 @@ -60,7 +67,7 @@ fix 1 all nve thermo 50 run 250 post no -Memory usage per processor = 2.77892 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.426 | 3.802 | 4.188 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 @@ -68,11 +75,10 @@ Step Temp E_pair E_mol TotEng Press 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 -Loop time of 1.41104 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.44749 on 4 procs for 250 steps with 4000 atoms -98.7% CPU use with 4 MPI tasks x no OpenMP threads balance 1.0 shift x 10 1.0 weight neigh 0.8 - rebalancing time: 0.000409126 seconds + rebalancing time: 0.000543356 seconds iteration count = 10 neigh weight factor: 0.8 initial/final max load/proc = 220132 125739 @@ -81,7 +87,7 @@ balance 1.0 shift x 10 1.0 weight neigh 0.8 y cuts: 0 1 z cuts: 0 1 run 250 post no -Memory usage per processor = 2.78273 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.814 | 3.999 | 4.192 Mbytes Step Temp E_pair E_mol TotEng Press 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 @@ -89,11 +95,10 @@ Step Temp E_pair E_mol TotEng Press 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 -Loop time of 1.06236 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.19834 on 4 procs for 250 steps with 4000 atoms -99.4% CPU use with 4 MPI tasks x no OpenMP threads balance 1.0 shift x 10 1.0 weight neigh 0.8 - rebalancing time: 0.000265121 seconds + rebalancing time: 0.000308752 seconds iteration count = 10 neigh weight factor: 0.8 initial/final max load/proc = 147109 128929 @@ -102,7 +107,7 @@ balance 1.0 shift x 10 1.0 weight neigh 0.8 y cuts: 0 1 z cuts: 0 1 run 250 post no -Memory usage per processor = 2.7999 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 @@ -110,21 +115,20 @@ Step Temp E_pair E_mol TotEng Press 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 -Loop time of 1.02794 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.23246 on 4 procs for 250 steps with 4000 atoms -99.6% CPU use with 4 MPI tasks x no OpenMP threads balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 - rebalancing time: 0.000314951 seconds + rebalancing time: 0.000306845 seconds iteration count = 10 neigh weight factor: 0.8 time weight factor: 0.6 - initial/final max load/proc = 109.37 93.2369 - initial/final imbalance factor = 1.17599 1.00252 - x cuts: 0 0.31323 0.448651 0.560211 1 + initial/final max load/proc = 114.116 101.665 + initial/final imbalance factor = 1.12567 1.00285 + x cuts: 0 0.30983 0.449501 0.588031 1 y cuts: 0 1 z cuts: 0 1 run 250 -Memory usage per processor = 2.7999 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.018 | 4.209 Mbytes Step Temp E_pair E_mol TotEng Press 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 @@ -132,44 +136,44 @@ Step Temp E_pair E_mol TotEng Press 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 -Loop time of 1.0482 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.13265 on 4 procs for 250 steps with 4000 atoms -Performance: 103033.455 tau/day, 238.503 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 95351.673 tau/day, 220.721 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.59706 | 0.65768 | 0.71098 | 5.8 | 62.74 -Neigh | 0.094988 | 0.17834 | 0.28455 | 19.8 | 17.01 -Comm | 0.057361 | 0.20341 | 0.34531 | 28.7 | 19.41 -Output | 0.00013709 | 0.00020045 | 0.0002768 | 0.4 | 0.02 -Modify | 0.0016088 | 0.0032223 | 0.0052993 | 2.8 | 0.31 -Other | | 0.005343 | | | 0.51 - -Nlocal: 1000 ave 1684 max 506 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Nghost: 8706.25 ave 10207 max 7655 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 150170 ave 163204 max 140236 min +Pair | 0.64092 | 0.67347 | 0.70289 | 3.5 | 59.46 +Neigh | 0.11654 | 0.22172 | 0.35287 | 22.2 | 19.58 +Comm | 0.068215 | 0.22827 | 0.36221 | 28.0 | 20.15 +Output | 0.00016975 | 0.00031555 | 0.00065875 | 0.0 | 0.03 +Modify | 0.00214 | 0.004007 | 0.0062947 | 3.0 | 0.35 +Other | | 0.004862 | | | 0.43 + +Nlocal: 1000 ave 1651 max 529 min Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 8692.5 ave 9709 max 8037 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 150170 ave 154877 max 145634 min +Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 600681 Ave neighs/atom = 150.17 Neighbor list builds = 25 Dangerous builds = 0 balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 - rebalancing time: 0.000258207 seconds + rebalancing time: 0.000319719 seconds iteration count = 10 neigh weight factor: 0.8 time weight factor: 0.6 - initial/final max load/proc = 96.6033 94.7484 - initial/final imbalance factor = 1.0231 1.00345 - x cuts: 0 0.315478 0.450068 0.579538 1 + initial/final max load/proc = 102.192 99.2749 + initial/final imbalance factor = 1.03206 1.0026 + x cuts: 0 0.312695 0.449907 0.587625 1 y cuts: 0 1 z cuts: 0 1 run 250 -Memory usage per processor = 2.7999 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.832 | 4.019 | 4.209 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 @@ -177,31 +181,31 @@ Step Temp E_pair E_mol TotEng Press 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 -Loop time of 1.02694 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.16447 on 4 procs for 250 steps with 4000 atoms -Performance: 105166.691 tau/day, 243.441 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 92745.661 tau/day, 214.689 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.6025 | 0.64932 | 0.70125 | 5.6 | 63.23 -Neigh | 0.093299 | 0.17549 | 0.27782 | 19.3 | 17.09 -Comm | 0.05188 | 0.19352 | 0.31909 | 28.5 | 18.84 -Output | 0.00022793 | 0.00024354 | 0.00027609 | 0.1 | 0.02 -Modify | 0.0016394 | 0.0032356 | 0.0052338 | 2.8 | 0.32 -Other | | 0.005129 | | | 0.50 - -Nlocal: 1000 ave 1659 max 494 min +Pair | 0.61612 | 0.67903 | 0.73112 | 5.1 | 58.31 +Neigh | 0.11722 | 0.22257 | 0.35236 | 22.3 | 19.11 +Comm | 0.099441 | 0.25198 | 0.42338 | 28.4 | 21.64 +Output | 0.00018501 | 0.0012686 | 0.0040495 | 4.5 | 0.11 +Modify | 0.0020952 | 0.0044899 | 0.0086782 | 4.0 | 0.39 +Other | | 0.005134 | | | 0.44 + +Nlocal: 1000 ave 1631 max 523 min Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 8646.75 ave 9782 max 7837 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 149995 ave 165511 max 134186 min -Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 8693.75 ave 9752 max 8002 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 149995 ave 161500 max 141963 min +Histogram: 2 0 0 0 0 0 1 0 0 1 Total # of neighbors = 599979 Ave neighs/atom = 149.995 Neighbor list builds = 25 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/balance/log.5Oct16.balance.var.dynamic.g++.2 b/examples/balance/log.27Nov18.balance.var.dynamic.g++.2 similarity index 61% rename from examples/balance/log.5Oct16.balance.var.dynamic.g++.2 rename to examples/balance/log.27Nov18.balance.var.dynamic.g++.2 index 8015823c6d03d44699d8d9625aed631041e93308..c488a725e0d251636543d3c8a92bfa5ee7b9e6d7 100644 --- a/examples/balance/log.5Oct16.balance.var.dynamic.g++.2 +++ b/examples/balance/log.27Nov18.balance.var.dynamic.g++.2 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 2 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000491142 secs mass * 1.0 region long block 3 6 0 10 0 10 @@ -36,13 +38,18 @@ group slow type 2 1400 atoms in group slow balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT Neighbor list info ... - 1 neighbor list requests update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 7 7 7 - rebalancing time: 0.001688 seconds + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.000805378 seconds iteration count = 10 group weights: fast=0.8 slow=2.5 storing weight in atom property d_WEIGHT @@ -74,7 +81,7 @@ fix 1 all nve thermo 50 run 500 -Memory usage per processor = 3.23652 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.708 | 4.876 | 5.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 4738.2137 @@ -87,26 +94,26 @@ Step Temp E_pair E_mol TotEng Press Volume 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 4738.2137 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 4738.2137 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 -Loop time of 4.87829 on 2 procs for 500 steps with 4000 atoms +Loop time of 5.01752 on 2 procs for 500 steps with 4000 atoms -Performance: 44277.854 tau/day, 102.495 timesteps/s -99.2% CPU use with 2 MPI tasks x no OpenMP threads +Performance: 43049.176 tau/day, 99.651 timesteps/s +98.5% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.4978 | 2.6788 | 3.8597 | 72.2 | 54.91 -Neigh | 0.6012 | 0.75888 | 0.91656 | 18.1 | 15.56 -Comm | 0.073541 | 1.4134 | 2.7532 | 112.7 | 28.97 -Output | 0.00026584 | 0.00027144 | 0.00027704 | 0.0 | 0.01 -Modify | 0.013387 | 0.015078 | 0.01677 | 1.4 | 0.31 -Other | | 0.01191 | | | 0.24 - -Nlocal: 2000 ave 2452 max 1548 min +Pair | 1.4325 | 2.6317 | 3.8309 | 73.9 | 52.45 +Neigh | 0.72307 | 0.89995 | 1.0768 | 18.6 | 17.94 +Comm | 0.08143 | 1.4587 | 2.836 | 114.0 | 29.07 +Output | 0.00034356 | 0.00034773 | 0.00035191 | 0.0 | 0.01 +Modify | 0.015713 | 0.017661 | 0.01961 | 1.5 | 0.35 +Other | | 0.009141 | | | 0.18 + +Nlocal: 2000 ave 2500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 10456.5 ave 11082 max 9831 min +Nghost: 10457 ave 11055 max 9859 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 298070 ave 470560 max 125579 min +Neighs: 298070 ave 483758 max 112381 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 596139 @@ -114,7 +121,7 @@ Ave neighs/atom = 149.035 Neighbor list builds = 51 Dangerous builds = 0 run 500 -Memory usage per processor = 3.24422 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.092 | 5.269 | 5.445 Mbytes Step Temp E_pair E_mol TotEng Press Volume 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 4738.2137 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 4738.2137 @@ -127,26 +134,26 @@ Step Temp E_pair E_mol TotEng Press Volume 900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 4738.2137 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 4738.2137 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 -Loop time of 5.11308 on 2 procs for 500 steps with 4000 atoms +Loop time of 5.38962 on 2 procs for 500 steps with 4000 atoms -Performance: 42244.620 tau/day, 97.788 timesteps/s -98.9% CPU use with 2 MPI tasks x no OpenMP threads +Performance: 40077.052 tau/day, 92.771 timesteps/s +98.0% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.0421 | 2.5613 | 4.0806 | 94.9 | 50.09 -Neigh | 0.51289 | 0.72321 | 0.93354 | 24.7 | 14.14 -Comm | 0.069973 | 1.8016 | 3.5332 | 129.0 | 35.24 -Output | 0.000283 | 0.00028694 | 0.00029087 | 0.0 | 0.01 -Modify | 0.012173 | 0.015003 | 0.017834 | 2.3 | 0.29 -Other | | 0.01164 | | | 0.23 - -Nlocal: 2000 ave 2497 max 1503 min +Pair | 0.93627 | 2.5477 | 4.1591 | 101.0 | 47.27 +Neigh | 0.61458 | 0.87078 | 1.127 | 27.5 | 16.16 +Comm | 0.072418 | 1.9424 | 3.8124 | 134.2 | 36.04 +Output | 0.00034833 | 0.00035048 | 0.00035262 | 0.0 | 0.01 +Modify | 0.014652 | 0.018169 | 0.021687 | 2.6 | 0.34 +Other | | 0.01024 | | | 0.19 + +Nlocal: 2000 ave 2561 max 1439 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 10396.5 ave 10916 max 9877 min +Nghost: 10257 ave 11109 max 9405 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 300836 ave 484375 max 117296 min +Neighs: 300836 ave 498670 max 103001 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 601671 @@ -155,20 +162,20 @@ Neighbor list builds = 51 Dangerous builds = 0 balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT - rebalancing time: 0.000527143 seconds + rebalancing time: 0.000744104 seconds iteration count = 10 group weights: fast=0.8 slow=2.5 storing weight in atom property d_WEIGHT - initial/final max load/proc = 4318.1 2791.9 - initial/final imbalance factor = 1.54771 1.00068 - x cuts: 0 0.454292 1 + initial/final max load/proc = 4428.8 2798.1 + initial/final imbalance factor = 1.58738 1.0029 + x cuts: 0 0.45485 1 y cuts: 0 1 z cuts: 0 1 fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT run 500 -Memory usage per processor = 3.24422 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.098 | 5.464 | 5.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 4738.2137 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 4738.2137 @@ -179,22 +186,22 @@ Step Temp E_pair E_mol TotEng Press Volume 1300 0.54430333 -6.260995 0 -5.4447442 -1.856351 4738.2137 1350 0.55097839 -6.2715909 0 -5.4453299 -1.9014337 4738.2137 1400 0.53858139 -6.2526781 0 -5.445008 -1.7965773 4738.2137 - 1450 0.54218439 -6.2574683 0 -5.444395 -1.7901188 4738.2137 - 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 -Loop time of 5.31552 on 2 procs for 500 steps with 4000 atoms + 1450 0.54218439 -6.2574683 0 -5.444395 -1.7901189 4738.2137 + 1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 +Loop time of 5.50675 on 2 procs for 500 steps with 4000 atoms -Performance: 40635.746 tau/day, 94.064 timesteps/s -98.8% CPU use with 2 MPI tasks x no OpenMP threads +Performance: 39224.584 tau/day, 90.798 timesteps/s +98.0% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.157 | 2.6457 | 4.1345 | 91.5 | 49.77 -Neigh | 0.42836 | 0.74879 | 1.0692 | 37.0 | 14.09 -Comm | 0.079503 | 1.8922 | 3.7049 | 131.8 | 35.60 -Output | 0.000386 | 0.00045156 | 0.00051713 | 0.3 | 0.01 -Modify | 0.010813 | 0.015272 | 0.019732 | 3.6 | 0.29 -Other | | 0.01305 | | | 0.25 +Pair | 1.1091 | 2.6165 | 4.124 | 93.2 | 47.51 +Neigh | 0.49666 | 0.88338 | 1.2701 | 41.1 | 16.04 +Comm | 0.079062 | 1.9768 | 3.8745 | 135.0 | 35.90 +Output | 0.00032926 | 0.00041151 | 0.00049376 | 0.0 | 0.01 +Modify | 0.012776 | 0.018102 | 0.023428 | 4.0 | 0.33 +Other | | 0.01156 | | | 0.21 Nlocal: 2000 ave 3010 max 990 min Histogram: 1 0 0 0 0 0 0 0 0 1 @@ -208,43 +215,43 @@ Ave neighs/atom = 151.479 Neighbor list builds = 51 Dangerous builds = 0 run 500 -Memory usage per processor = 3.26138 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.872 | 5.897 Mbytes Step Temp E_pair E_mol TotEng Press Volume - 1500 0.54200617 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 + 1500 0.54200616 -6.2571433 0 -5.4443373 -1.8000345 4738.2137 1550 0.5371361 -6.250403 0 -5.4449003 -1.7647032 4738.2137 - 1600 0.54679572 -6.2646443 0 -5.4446558 -1.8115723 4738.2137 - 1650 0.5380659 -6.2519009 0 -5.4450038 -1.7409149 4738.2137 - 1700 0.53479444 -6.2469033 0 -5.4449122 -1.7162442 4738.2137 - 1750 0.53714076 -6.2506512 0 -5.4451415 -1.7340198 4738.2137 - 1800 0.5275053 -6.2358817 0 -5.4448216 -1.6875364 4738.2137 - 1850 0.54585433 -6.2629377 0 -5.4443609 -1.7758622 4738.2137 - 1900 0.53011157 -6.2387715 0 -5.4438029 -1.6382145 4738.2137 - 1950 0.54287707 -6.2583052 0 -5.4441932 -1.7367502 4738.2137 - 2000 0.52771203 -6.2349621 0 -5.443592 -1.5593714 4738.2137 -Loop time of 5.52542 on 2 procs for 500 steps with 4000 atoms - -Performance: 39092.050 tau/day, 90.491 timesteps/s -98.9% CPU use with 2 MPI tasks x no OpenMP threads + 1600 0.54679571 -6.2646443 0 -5.4446558 -1.8115722 4738.2137 + 1650 0.53806587 -6.2519009 0 -5.4450039 -1.7409152 4738.2137 + 1700 0.53479436 -6.2469032 0 -5.4449122 -1.7162441 4738.2137 + 1750 0.53714071 -6.2506513 0 -5.4451416 -1.7340205 4738.2137 + 1800 0.52750533 -6.2358819 0 -5.4448217 -1.687537 4738.2137 + 1850 0.54585346 -6.262937 0 -5.4443615 -1.7758597 4738.2137 + 1900 0.53011247 -6.2387653 0 -5.4437954 -1.6382086 4738.2137 + 1950 0.54287683 -6.2583097 0 -5.4441981 -1.7367469 4738.2137 + 2000 0.52771288 -6.2349676 0 -5.4435962 -1.5593804 4738.2137 +Loop time of 5.80884 on 2 procs for 500 steps with 4000 atoms + +Performance: 37184.695 tau/day, 86.076 timesteps/s +97.7% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.71557 | 2.5165 | 4.3174 | 113.5 | 45.54 -Neigh | 0.33034 | 0.71217 | 1.094 | 45.2 | 12.89 -Comm | 0.079871 | 2.2671 | 4.4544 | 145.3 | 41.03 -Output | 0.00027609 | 0.00034881 | 0.00042152 | 0.4 | 0.01 -Modify | 0.0095153 | 0.015319 | 0.021122 | 4.7 | 0.28 -Other | | 0.01399 | | | 0.25 - -Nlocal: 2000 ave 3030 max 970 min +Pair | 0.71314 | 2.5435 | 4.3738 | 114.8 | 43.79 +Neigh | 0.39935 | 0.85806 | 1.3168 | 49.5 | 14.77 +Comm | 0.082629 | 2.3761 | 4.6695 | 148.8 | 40.90 +Output | 0.00034571 | 0.00044024 | 0.00053477 | 0.0 | 0.01 +Modify | 0.011643 | 0.018227 | 0.024811 | 4.9 | 0.31 +Other | | 0.01257 | | | 0.22 + +Nlocal: 2000 ave 3032 max 968 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 10272.5 ave 12222 max 8323 min +Nghost: 10266 ave 12245 max 8287 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 303996 ave 524806 max 83185 min +Neighs: 303998 ave 525128 max 82868 min Histogram: 1 0 0 0 0 0 0 0 0 1 -Total # of neighbors = 607991 -Ave neighs/atom = 151.998 +Total # of neighbors = 607996 +Ave neighs/atom = 151.999 Neighbor list builds = 51 Dangerous builds = 0 -Total wall time: 0:00:20 +Total wall time: 0:00:21 diff --git a/examples/balance/log.27Nov18.balance.var.dynamic.g++.4 b/examples/balance/log.27Nov18.balance.var.dynamic.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..66c1183481d210400a78ce76dece5fa84b6c3b77 --- /dev/null +++ b/examples/balance/log.27Nov18.balance.var.dynamic.g++.4 @@ -0,0 +1,257 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic +processors * 1 1 + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 3 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 4 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000424862 secs +mass * 1.0 + +region long block 3 6 0 10 0 10 +set region long type 2 + 1400 settings made for type + +velocity all create 1.0 87287 + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 2.5 +pair_coeff * 2 1.0 1.0 5.0 + +neighbor 0.3 bin +neigh_modify every 2 delay 4 check yes +fix p all property/atom d_WEIGHT +compute p all property/atom d_WEIGHT + +group fast type 1 +2600 atoms in group fast +group slow type 2 +1400 atoms in group slow +balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.3 + ghost atom cutoff = 5.3 + binsize = 2.65, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + rebalancing time: 0.00115108 seconds + iteration count = 10 + group weights: fast=0.8 slow=2.5 + storing weight in atom property d_WEIGHT + initial/final max load/proc = 2160 1620 + initial/final imbalance factor = 1.54839 1.16129 + x cuts: 0 0.300049 0.449951 0.599854 1 + y cuts: 0 1 + z cuts: 0 1 +variable lastweight atom c_p + +fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 weight store WEIGHT +variable maximb equal f_0[1] +variable iter equal f_0[2] +variable prev equal f_0[3] +variable final equal f_0 + +#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" + +fix 1 all nve + +#dump id all atom 50 dump.melt +#dump id all custom 50 dump.lammpstrj id type x y z c_p + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.132 | 4.192 | 4.274 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 + 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 + 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 + 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 + 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 + 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 + 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137 + 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137 + 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 + 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 +Loop time of 2.66424 on 4 procs for 500 steps with 4000 atoms + +Performance: 81073.650 tau/day, 187.670 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1083 | 1.3909 | 1.7318 | 24.2 | 52.21 +Neigh | 0.19732 | 0.45425 | 0.7722 | 38.2 | 17.05 +Comm | 0.24921 | 0.79627 | 1.3351 | 60.3 | 29.89 +Output | 0.00041294 | 0.00065368 | 0.0011899 | 0.0 | 0.02 +Modify | 0.0071657 | 0.010935 | 0.015748 | 3.6 | 0.41 +Other | | 0.01124 | | | 0.42 + +Nlocal: 1000 ave 1870 max 299 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 8679.25 ave 10190 max 7374 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 149308 ave 215125 max 81132 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 597231 +Ave neighs/atom = 149.308 +Neighbor list builds = 50 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.387 | 4.664 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 + 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137 + 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137 + 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137 + 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137 + 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137 + 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137 + 850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137 + 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137 + 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137 + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 +Loop time of 3.02509 on 4 procs for 500 steps with 4000 atoms + +Performance: 71402.836 tau/day, 165.284 timesteps/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.6808 | 1.3385 | 1.959 | 52.5 | 44.25 +Neigh | 0.13127 | 0.4678 | 0.86924 | 48.5 | 15.46 +Comm | 0.19735 | 1.1921 | 2.1903 | 85.9 | 39.41 +Output | 0.00045371 | 0.00090569 | 0.0013952 | 0.0 | 0.03 +Modify | 0.0062041 | 0.011167 | 0.01691 | 4.5 | 0.37 +Other | | 0.01462 | | | 0.48 + +Nlocal: 1000 ave 1935 max 262 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 8739.75 ave 10498 max 7333 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 150170 ave 231608 max 72161 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 600678 +Ave neighs/atom = 150.169 +Neighbor list builds = 53 +Dangerous builds = 0 + +balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT + rebalancing time: 0.000575304 seconds + iteration count = 10 + group weights: fast=0.8 slow=2.5 + storing weight in atom property d_WEIGHT + initial/final max load/proc = 2318.1 1408.1 + initial/final imbalance factor = 1.66172 1.00939 + x cuts: 0 0.337054 0.454419 0.59556 1 + y cuts: 0 1 + z cuts: 0 1 + +fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT + +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 + 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 + 1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137 + 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137 + 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137 + 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137 + 1300 0.54134321 -6.2590728 0 -5.447261 -1.917027 4738.2137 + 1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137 + 1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 + 1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 + 1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137 +Loop time of 3.07108 on 4 procs for 500 steps with 4000 atoms + +Performance: 70333.514 tau/day, 162.809 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.77463 | 1.3897 | 2.1328 | 51.3 | 45.25 +Neigh | 0.13416 | 0.45546 | 0.80534 | 46.9 | 14.83 +Comm | 0.17763 | 1.2036 | 2.1448 | 83.6 | 39.19 +Output | 0.00039482 | 0.00067067 | 0.0013118 | 0.0 | 0.02 +Modify | 0.0058403 | 0.010695 | 0.015841 | 4.5 | 0.35 +Other | | 0.01099 | | | 0.36 + +Nlocal: 1000 ave 1955 max 199 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 8729 ave 10472 max 7399 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 150494 ave 251670 max 54664 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 601974 +Ave neighs/atom = 150.494 +Neighbor list builds = 51 +Dangerous builds = 0 +run 500 +Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.393 | 4.673 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 1500 0.54223341 -6.2591056 0 -5.4459588 -1.8866983 4738.2137 + 1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137 + 1600 0.54419056 -6.2612631 0 -5.4451813 -1.8559469 4738.2137 + 1650 0.54710007 -6.2661977 0 -5.4457528 -1.8882828 4738.2137 + 1700 0.53665429 -6.250492 0 -5.4457118 -1.8067907 4738.2137 + 1750 0.54864943 -6.2681198 0 -5.4453514 -1.8662924 4738.2137 + 1800 0.54477002 -6.2615118 0 -5.4445611 -1.835304 4738.2137 + 1850 0.54143129 -6.2555621 0 -5.4436182 -1.8005839 4738.2137 + 1900 0.53994573 -6.254175 0 -5.4444588 -1.7770422 4738.2137 + 1950 0.54665379 -6.2640981 0 -5.4443224 -1.7946205 4738.2137 + 2000 0.54548501 -6.2623919 0 -5.4443689 -1.8063177 4738.2137 +Loop time of 3.48709 on 4 procs for 500 steps with 4000 atoms + +Performance: 61942.848 tau/day, 143.386 timesteps/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.42099 | 1.3571 | 2.3564 | 80.4 | 38.92 +Neigh | 0.083965 | 0.4942 | 0.96204 | 58.6 | 14.17 +Comm | 0.25895 | 1.6131 | 2.9631 | 106.2 | 46.26 +Output | 0.00042915 | 0.00068706 | 0.0012567 | 0.0 | 0.02 +Modify | 0.0051193 | 0.010964 | 0.017898 | 5.5 | 0.31 +Other | | 0.01109 | | | 0.32 + +Nlocal: 1000 ave 2036 max 127 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 8722.75 ave 10448 max 7456 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 151642 ave 269558 max 35372 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 606566 +Ave neighs/atom = 151.642 +Neighbor list builds = 56 +Dangerous builds = 0 +Total wall time: 0:00:12 diff --git a/examples/balance/log.5Oct16.balance.bond.fast.g++.4 b/examples/balance/log.5Oct16.balance.bond.fast.g++.4 deleted file mode 100644 index 17df4227b4795621771619f3e3ce7c7b51afaba5..0000000000000000000000000000000000000000 --- a/examples/balance/log.5Oct16.balance.bond.fast.g++.4 +++ /dev/null @@ -1,225 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d circle of particles inside a box with LJ walls - -variable b index 0 - -variable x index 50 -variable y index 20 -variable d index 20 -variable v index 5 -variable w index 2 - -units lj -dimension 2 -atom_style bond -boundary f f p - -lattice hex 0.85 -Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 -region box block 0 $x 0 $y -0.5 0.5 -region box block 0 50 0 $y -0.5 0.5 -region box block 0 50 0 20 -0.5 0.5 -create_box 1 box bond/types 1 extra/bond/per/atom 6 -Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) - 2 by 2 by 1 MPI processor grid -region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) -region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) -region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) -region circle sphere 11 6.7735026918962581988 0.0 10 -create_atoms 1 region circle -Created 361 atoms -mass 1 1.0 - -velocity all create 0.5 87287 loop geom -velocity all set $v $w 0 sum yes -velocity all set 5 $w 0 sum yes -velocity all set 5 2 0 sum yes - -pair_style lj/cut 2.5 -pair_coeff 1 1 10.0 1.0 2.5 - -bond_style harmonic -bond_coeff 1 10.0 1.2 - -# need to preserve 1-3, 1-4 pairwise interactions during hard collisions - -special_bonds lj/coul 0 1 1 - 0 = max # of 1-2 neighbors - 1 = max # of special neighbors -create_bonds all all 1 1.0 1.5 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 42 29 1 -Added 1014 bonds, new total = 1014 - 6 = max # of 1-2 neighbors - 6 = max # of special neighbors - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 -fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 -fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 -fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 - -comm_style tiled -comm_modify cutoff 10.0 # because bonds stretch a long ways -fix 10 all balance 50 0.9 rcb - -#compute 1 all property/atom proc -#variable p atom (c_1%10)+1 -#dump 2 all custom 50 tmp.dump id v_p x y z - -#dump 3 all image 50 image.*.jpg v_p type bond atom 0.25 # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 -#variable colors string # "red green blue yellow white # purple pink orange lime gray" -#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} - -thermo_style custom step temp epair press f_10[3] f_10 -thermo 100 - -run 10000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 10 - binsize = 1.4 -> bins = 42 29 1 -Memory usage per processor = 4.49479 Mbytes -Step Temp E_pair Press f_10[3] f_10 - 0 25.701528 -2.2032569 3.1039469 3.2354571 1.0526316 - 100 27.623422 -6.228166 2.6542136 1.2631579 1.0083102 - 200 33.35302 -15.746749 3.2018248 1.2963989 1.0193906 - 300 39.17734 -24.1557 4.9116986 1.2963989 1.0193906 - 400 41.660701 -27.615203 8.6214679 1.3518006 1.0083102 - 500 37.154928 -24.096947 3.2656178 1.3296399 1.0193906 - 600 35.05989 -21.524279 2.3728488 1.3296399 1.0083102 - 700 36.705654 -21.984526 3.2984899 1.3296399 1.0083102 - 800 39.631254 -25.783472 4.1595658 1.3961219 1.0083102 - 900 38.122407 -24.836728 5.3619155 1.3628809 1.0083102 - 1000 38.369965 -25.098561 4.5613077 1.3074792 1.0083102 - 1100 36.448264 -25.295817 4.0134469 1.1966759 1.0193906 - 1200 33.216313 -21.813423 4.48954 1.1634349 1.0304709 - 1300 30.361077 -20.323335 4.8079549 1.0637119 1.0083102 - 1400 29.368132 -18.532543 3.8449914 1.1191136 1.0083102 - 1500 27.699395 -15.990271 2.1565226 1.1523546 1.0304709 - 1600 25.304973 -14.626675 0.91025038 1.1301939 1.0083102 - 1700 26.335273 -14.499134 1.2878263 1.1855956 1.0083102 - 1800 25.755278 -13.121269 0.78425366 1.1745152 1.0193906 - 1900 25.454743 -13.903724 -0.16644734 1.1080332 1.0083102 - 2000 25.54829 -13.271068 1.9214248 1.0969529 1.0083102 - 2100 26.663083 -13.423796 1.9699997 1.1080332 1.0083102 - 2200 27.707332 -13.759474 1.5528121 1.1412742 1.0304709 - 2300 26.649636 -14.246313 0.91466777 1.1412742 1.0193906 - 2400 25.92802 -13.16271 1.0298936 1.1301939 1.0193906 - 2500 24.992275 -12.299161 1.3078979 1.1301939 1.0083102 - 2600 26.235185 -13.363142 2.0756764 1.2188366 1.0083102 - 2700 27.235116 -15.57943 2.1120604 1.1745152 1.0083102 - 2800 25.313585 -14.352196 2.1442169 1.0637119 1.0083102 - 2900 23.472278 -13.686216 0.69404738 1.0637119 1.0193906 - 3000 21.02552 -11.646464 0.56287643 1.0747922 1.0083102 - 3100 20.746946 -10.721207 -0.67351842 1.0858726 1.0193906 - 3200 20.330655 -10.307715 -0.30221601 1.0637119 1.0083102 - 3300 22.84995 -11.104879 0.0039310975 1.1191136 1.0083102 - 3400 23.23878 -11.827018 0.80792932 1.1301939 1.0193906 - 3500 25.262491 -12.191616 0.83249221 1.0747922 1.0193906 - 3600 25.08542 -13.10456 1.3164581 1.0969529 1.0193906 - 3700 22.649046 -11.300822 0.20123604 1.0526316 1.0193906 - 3800 20.516849 -9.7738907 -0.45160364 1.0637119 1.0083102 - 3900 20.227823 -9.8156456 -1.4386994 1.0637119 1.0083102 - 4000 21.511004 -9.6074826 0.83933362 1.1080332 1.0083102 - 4100 24.569081 -12.671563 0.60105671 1.0858726 1.0193906 - 4200 24.739215 -11.654269 0.66172409 1.0969529 1.0083102 - 4300 22.433043 -10.921392 1.2813391 1.1634349 1.0083102 - 4400 22.520504 -10.59901 0.10799908 1.0193906 1.0083102 - 4500 21.799185 -9.5801426 0.057062661 1.1191136 1.0193906 - 4600 22.537171 -9.9647087 -0.70915155 1.1412742 1.0083102 - 4700 22.380783 -10.974234 -0.73703011 1.0858726 1.0083102 - 4800 23.991602 -11.171402 1.3314176 1.0415512 1.0193906 - 4900 23.077116 -12.281132 0.73818416 1.0858726 1.0083102 - 5000 23.180253 -11.702364 0.84176858 1.1080332 1.0193906 - 5100 21.079712 -11.204743 0.50038687 1.0747922 1.0083102 - 5200 21.348945 -10.802581 -0.28651467 1.1634349 1.0193906 - 5300 21.332913 -10.352697 0.46738209 1.0858726 1.0193906 - 5400 22.283885 -10.635637 -0.31446485 1.0415512 1.0083102 - 5500 21.404737 -9.7733531 0.61106958 1.0858726 1.0193906 - 5600 23.013417 -10.291315 1.0562031 1.0969529 1.0083102 - 5700 22.087964 -10.931365 0.071180576 1.0415512 1.0193906 - 5800 24.011278 -11.080032 1.3901123 1.0637119 1.0193906 - 5900 22.320482 -10.616071 0.57726663 1.1412742 1.0193906 - 6000 23.348377 -12.116776 0.59306932 1.1191136 1.0193906 - 6100 22.20822 -11.545749 0.035299394 1.0747922 1.0193906 - 6200 22.810467 -10.598645 0.3296656 1.0415512 1.0083102 - 6300 21.398957 -10.058479 0.66795602 1.0415512 1.0193906 - 6400 21.945005 -10.358622 -1.0094405 1.0415512 1.0083102 - 6500 22.906408 -10.767788 1.0948374 1.0858726 1.0083102 - 6600 23.326617 -11.264481 0.82773039 1.0747922 1.0083102 - 6700 22.491386 -10.27014 0.043938534 1.0526316 1.0193906 - 6800 22.294374 -10.664685 0.048726237 1.1191136 1.0083102 - 6900 22.221286 -10.697394 1.0354647 1.0415512 1.0193906 - 7000 21.693738 -10.009277 0.64426437 1.0858726 1.0083102 - 7100 22.775615 -11.372061 0.069159076 1.1191136 1.0193906 - 7200 22.274683 -11.583382 -0.35907789 1.0858726 1.0193906 - 7300 21.410706 -11.005479 -0.66394825 1.1080332 1.0083102 - 7400 21.910735 -9.9354265 0.78899083 1.0526316 1.0083102 - 7500 21.526738 -9.7787506 -0.38232161 1.0415512 1.0083102 - 7600 21.833898 -10.289457 0.058939882 1.0747922 1.0193906 - 7700 21.606736 -9.6807332 0.50127515 1.0526316 1.0083102 - 7800 22.294657 -10.790285 0.8685065 1.0637119 1.0083102 - 7900 23.269713 -11.375434 0.84634431 1.0969529 1.0304709 - 8000 22.865151 -10.960251 1.0270422 1.0526316 1.0304709 - 8100 21.656008 -10.504825 1.2228537 1.0304709 1.0193906 - 8200 24.494122 -12.282009 0.16316531 1.0526316 1.0193906 - 8300 22.974267 -11.287149 -0.035076799 1.0747922 1.0193906 - 8400 21.052237 -11.243181 -0.099450689 1.0747922 1.0193906 - 8500 22.661383 -11.090107 -0.22913242 1.0969529 1.0193906 - 8600 21.403272 -9.5267458 -0.28047198 1.0637119 1.0193906 - 8700 22.786699 -10.403836 0.40752047 1.0415512 1.0193906 - 8800 24.504694 -10.706052 1.1870205 1.0969529 1.0193906 - 8900 23.22256 -11.182967 0.64166445 1.0747922 1.0304709 - 9000 23.734203 -10.422277 1.3143506 1.1191136 1.0304709 - 9100 23.517258 -11.247418 -0.13540081 1.0193906 1.0193906 - 9200 23.128204 -9.9181617 1.0928284 1.1412742 1.0083102 - 9300 23.281107 -10.523942 0.011923998 1.0969529 1.0193906 - 9400 21.800282 -10.359413 -0.62145559 1.1412742 1.0193906 - 9500 24.910955 -11.786562 1.6227559 1.1301939 1.0193906 - 9600 24.331432 -11.802048 0.62882542 1.1191136 1.0083102 - 9700 22.340782 -10.531555 0.29842716 1.0415512 1.0193906 - 9800 22.371239 -10.384104 0.34253854 1.0415512 1.0083102 - 9900 22.289367 -9.9488634 0.29499176 1.1412742 1.0083102 - 10000 22.518865 -10.279548 -0.48356734 1.1745152 1.0083102 -Loop time of 0.879172 on 4 procs for 10000 steps with 361 atoms - -Performance: 4913715.115 tau/day, 11374.341 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11586 | 0.13009 | 0.14055 | 2.7 | 14.80 -Bond | 0.054003 | 0.058475 | 0.063238 | 1.8 | 6.65 -Neigh | 0.2865 | 0.29554 | 0.3049 | 1.2 | 33.62 -Comm | 0.20988 | 0.24193 | 0.27748 | 4.9 | 27.52 -Output | 0.0021532 | 0.0023131 | 0.00266 | 0.4 | 0.26 -Modify | 0.043945 | 0.045592 | 0.047122 | 0.6 | 5.19 -Other | | 0.1052 | | | 11.97 - -Nlocal: 90.25 ave 91 max 90 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 250.25 ave 257 max 247 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Neighs: 624.75 ave 739 max 519 min -Histogram: 1 0 0 1 0 0 1 0 0 1 - -Total # of neighbors = 2499 -Ave neighs/atom = 6.92244 -Ave special neighs/atom = 5.61773 -Neighbor list builds = 4881 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/balance/log.5Oct16.balance.g++.4 b/examples/balance/log.5Oct16.balance.g++.4 deleted file mode 100644 index 692666c3f86282b26fca8459a3d7636646f7735d..0000000000000000000000000000000000000000 --- a/examples/balance/log.5Oct16.balance.g++.4 +++ /dev/null @@ -1,202 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d circle of particles inside a box with LJ walls - -variable b index 0 - -variable x index 50 -variable y index 20 -variable d index 20 -variable v index 5 -variable w index 2 - -units lj -dimension 2 -atom_style atomic -boundary f f p - -lattice hex 0.85 -Lattice spacing in x,y,z = 1.16553 2.01877 1.16553 -region box block 0 $x 0 $y -0.5 0.5 -region box block 0 50 0 $y -0.5 0.5 -region box block 0 50 0 20 -0.5 0.5 -create_box 1 box -Created orthogonal box = (0 0 -0.582767) to (58.2767 40.3753 0.582767) - 2 by 2 by 1 MPI processor grid -region circle sphere $(v_d/2+1) $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) -region circle sphere 11 $(v_d/2/sqrt(3.0)+1) 0.0 $(v_d/2) -region circle sphere 11 6.7735026918962581988 0.0 $(v_d/2) -region circle sphere 11 6.7735026918962581988 0.0 10 -create_atoms 1 region circle -Created 361 atoms -mass 1 1.0 - -velocity all create 0.5 87287 loop geom -velocity all set $v $w 0 sum yes -velocity all set 5 $w 0 sum yes -velocity all set 5 2 0 sum yes - -pair_style lj/cut 2.5 -pair_coeff 1 1 10.0 1.0 2.5 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve - -fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi $x 1 1 2.5 -fix 2 all wall/lj93 xlo 0.0 1 1 2.5 xhi 50 1 1 2.5 -fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi $y 1 1 2.5 -fix 3 all wall/lj93 ylo 0.0 1 1 2.5 yhi 20 1 1 2.5 - -comm_style tiled -fix 10 all balance 50 0.9 rcb - -#compute 1 all property/atom proc -#variable p atom c_1%10 -#dump 2 all custom 50 tmp.dump id v_p x y z - -#dump 3 all image 50 image.*.jpg v_p type # adiam 1.0 view 0 0 zoom 1.8 subbox yes 0.02 -#variable colors string # "red green blue yellow white # purple pink orange lime gray" -#dump_modify 3 pad 5 amap 0 10 sa 1 10 ${colors} - -thermo_style custom step temp epair press f_10[3] f_10 -thermo 100 - -run 10000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 42 29 1 -Memory usage per processor = 2.48839 Mbytes -Step Temp E_pair Press f_10[3] f_10 - 0 25.701528 -29.143179 -1.2407285 3.2354571 1.0526316 - 100 26.269576 -29.713313 7.9052334 1.2742382 1.0304709 - 200 26.368336 -29.809962 1.6412462 1.2520776 1.0083102 - 300 26.479082 -29.920083 2.3678653 1.2299169 1.0193906 - 400 26.522239 -29.965537 6.6787858 1.1855956 1.0083102 - 500 25.725591 -29.168034 0.67065285 1.2520776 1.0083102 - 600 26.247693 -29.692706 7.9887712 1.3074792 1.0083102 - 700 26.237368 -29.676926 1.5987214 1.2409972 1.0083102 - 800 25.889643 -29.431589 4.6160859 1.2631579 1.0083102 - 900 23.635295 -27.372963 9.029962 1.1634349 1.0083102 - 1000 22.571904 -25.87422 1.8936085 1.1301939 1.0193906 - 1100 17.493795 -21.447274 9.502619 1.0858726 1.0193906 - 1200 17.214458 -20.726965 6.3578918 1.0304709 1.0193906 - 1300 16.42404 -19.757268 3.9028429 1.1191136 1.0083102 - 1400 15.012286 -18.095045 1.7699868 1.0858726 1.0193906 - 1500 13.853156 -16.929243 1.0730365 1.0858726 1.0193906 - 1600 13.655251 -16.659753 2.1723498 1.0747922 1.0083102 - 1700 12.675328 -15.550697 1.8710911 1.0415512 1.0193906 - 1800 12.657349 -15.825827 1.9350712 1.0193906 1.0193906 - 1900 12.857141 -15.773 1.7624119 1.0193906 1.0304709 - 2000 11.856547 -14.727128 1.7186493 1.1080332 1.0083102 - 2100 12.113322 -14.953592 1.4400251 1.0415512 1.0193906 - 2200 11.545208 -14.363826 1.1597272 1.0969529 1.0083102 - 2300 11.433966 -14.302533 1.5537689 1.0969529 1.0083102 - 2400 11.577739 -14.385288 1.3175128 1.0526316 1.0193906 - 2500 11.308903 -14.130976 1.0372 1.0304709 1.0193906 - 2600 11.03881 -13.846505 1.498497 1.0304709 1.0083102 - 2700 10.70089 -13.790867 1.4450907 1.0637119 1.0083102 - 2800 10.805792 -13.563219 1.2192081 1.0415512 1.0083102 - 2900 10.421157 -13.168851 1.402862 1.0304709 1.0083102 - 3000 10.400588 -13.097548 1.0337744 1.0526316 1.0083102 - 3100 10.358923 -13.069844 0.90449608 1.0637119 1.0304709 - 3200 10.006549 -12.712754 1.2690601 1.0415512 1.0083102 - 3300 9.6601046 -12.398878 0.9892202 1.0193906 1.0083102 - 3400 9.8691691 -12.644347 1.0763164 1.0526316 1.0193906 - 3500 9.4257858 -12.095325 1.3422009 1.0747922 1.0193906 - 3600 9.8117461 -12.559789 1.0175443 1.0415512 1.0083102 - 3700 9.1821286 -11.849911 1.4515013 1.0415512 1.0083102 - 3800 9.3099882 -12.081373 0.90072272 1.0193906 1.0193906 - 3900 9.478143 -12.141401 1.0850242 1.0193906 1.0083102 - 4000 9.2104886 -11.866265 0.69822096 1.0304709 1.0083102 - 4100 8.8886161 -11.56296 0.89116764 1.0083102 1.0083102 - 4200 8.7477884 -11.435867 1.155131 1.0415512 1.0083102 - 4300 8.8404671 -11.475073 0.73376033 1.0193906 1.0083102 - 4400 9.0720052 -11.722172 1.1153459 1.0193906 1.0193906 - 4500 8.4943391 -11.10353 0.98158121 1.0304709 1.0193906 - 4600 8.6208392 -11.25783 0.52722218 1.0304709 1.0304709 - 4700 8.355727 -10.974506 0.9215792 1.0526316 1.0083102 - 4800 7.9464294 -10.531082 0.96217105 1.0193906 1.0193906 - 4900 8.1538037 -10.74077 0.93322839 1.0526316 1.0083102 - 5000 8.0560766 -10.668117 0.89914093 1.0083102 1.0083102 - 5100 7.8109289 -10.391977 0.89999269 1.0637119 1.0083102 - 5200 7.5452618 -10.199853 0.85038647 1.0415512 1.0083102 - 5300 7.5551774 -10.134568 0.48669864 1.0193906 1.0193906 - 5400 7.5427574 -10.109261 0.51382249 1.0304709 1.0083102 - 5500 7.3322385 -9.8794018 0.39341727 1.0304709 1.0193906 - 5600 7.1576966 -9.7228317 0.49695339 1.0637119 1.0193906 - 5700 6.9753083 -9.5665538 0.63845281 1.0637119 1.0193906 - 5800 7.2002518 -9.7545436 0.8869362 1.0304709 1.0083102 - 5900 6.7877615 -9.4201982 1.150461 1.0415512 1.0083102 - 6000 7.2316113 -9.7609318 0.56956179 1.0083102 1.0083102 - 6100 6.8517997 -9.3662525 0.69127091 1.0083102 1.0193906 - 6200 6.7332571 -9.2601934 0.64092541 1.0747922 1.0193906 - 6300 7.2653962 -9.812989 1.0089331 1.0415512 1.0193906 - 6400 6.9924469 -9.5198187 0.50623927 1.0193906 1.0083102 - 6500 6.7976268 -9.3171977 0.37708413 1.0304709 1.0193906 - 6600 7.1400261 -9.6453688 0.51672188 1.0415512 1.0193906 - 6700 7.0874791 -9.6159675 0.23431446 1.0193906 1.0083102 - 6800 7.0934248 -9.6288017 0.73112796 1.0083102 1.0193906 - 6900 7.0402806 -9.6881643 0.65441466 1.0193906 1.0193906 - 7000 6.6077988 -9.1981347 0.81515889 1.0193906 1.0083102 - 7100 6.6804693 -9.1892523 0.46231433 1.0193906 1.0083102 - 7200 6.7050761 -9.2536735 0.68422675 1.0083102 1.0083102 - 7300 6.6980524 -9.2116982 0.77722939 1.0083102 1.0193906 - 7400 6.9237141 -9.4504319 0.50584321 1.0083102 1.0193906 - 7500 6.7457236 -9.2517367 0.41774845 1.0193906 1.0083102 - 7600 6.140572 -8.6271314 0.47012282 1.0193906 1.0193906 - 7700 6.3154289 -8.8060017 0.30256453 1.0193906 1.0083102 - 7800 6.4817555 -9.0034539 0.48964815 1.0193906 1.0193906 - 7900 6.5509105 -9.046808 0.26620539 1.0304709 1.0083102 - 8000 6.1907919 -8.7009493 0.36431296 1.0193906 1.0083102 - 8100 6.6773106 -9.1825184 0.63034715 1.0193906 1.0083102 - 8200 6.3651832 -8.865283 0.41221098 1.0193906 1.0193906 - 8300 6.5319342 -9.0474918 0.50861431 1.0193906 1.0193906 - 8400 6.0026097 -8.4829924 0.61261898 1.0304709 1.0193906 - 8500 6.264053 -8.7484184 0.22150916 1.0193906 1.0193906 - 8600 6.4822013 -8.9786803 0.79519176 1.0415512 1.0083102 - 8700 6.1133663 -8.5901382 0.66131133 1.0193906 1.0193906 - 8800 5.7750595 -8.2366077 0.54475083 1.0415512 1.0193906 - 8900 5.7948059 -8.2720683 0.66374336 1.0083102 1.0083102 - 9000 6.0180401 -8.4602116 0.35964058 1.0193906 1.0083102 - 9100 5.6468037 -8.1226322 0.33562506 1.0083102 1.0083102 - 9200 6.0286609 -8.4948458 0.81948932 1.0083102 1.0083102 - 9300 5.3272121 -7.7564142 0.59727196 1.0193906 1.0083102 - 9400 5.3686107 -7.8108198 0.49158335 1.0193906 1.0083102 - 9500 5.5578127 -7.9767984 0.54325782 1.0083102 1.0083102 - 9600 5.3535292 -7.7952435 0.51871219 1.0083102 1.0083102 - 9700 5.2229146 -7.6572219 0.82526944 1.0193906 1.0193906 - 9800 5.5316834 -7.9694409 -0.06268606 1.0193906 1.0083102 - 9900 5.3195142 -7.7834343 0.98223661 1.0083102 1.0083102 - 10000 5.4133458 -7.8543365 0.23338829 1.0304709 1.0083102 -Loop time of 0.41562 on 4 procs for 10000 steps with 361 atoms - -Performance: 10394107.789 tau/day, 24060.435 timesteps/s -98.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.061998 | 0.074455 | 0.095533 | 4.7 | 17.91 -Neigh | 0.065831 | 0.070617 | 0.081226 | 2.4 | 16.99 -Comm | 0.11365 | 0.14064 | 0.16052 | 5.3 | 33.84 -Output | 0.0021498 | 0.0023028 | 0.0026829 | 0.5 | 0.55 -Modify | 0.040329 | 0.04214 | 0.043329 | 0.5 | 10.14 -Other | | 0.08546 | | | 20.56 - -Nlocal: 90.25 ave 91 max 90 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 22 ave 25 max 18 min -Histogram: 1 0 0 0 1 0 0 0 1 1 -Neighs: 252.75 ave 342 max 132 min -Histogram: 1 0 0 1 0 0 0 0 0 2 - -Total # of neighbors = 1011 -Ave neighs/atom = 2.80055 -Neighbor list builds = 3495 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/body/data.squares b/examples/body/data.squares old mode 100755 new mode 100644 diff --git a/examples/body/in.squares b/examples/body/in.squares old mode 100755 new mode 100644 diff --git a/examples/body/in.wall2d b/examples/body/in.wall2d old mode 100755 new mode 100644 diff --git a/examples/body/log.5Oct16.body.g++.1 b/examples/body/log.27Nov18.body.g++.1 similarity index 90% rename from examples/body/log.5Oct16.body.g++.1 rename to examples/body/log.27Nov18.body.g++.1 index e7b7b381c3405a96252874da45b79d94d86647f9..adb2c5dd6fb920e8966a574fd27cd10faa1b9112 100644 --- a/examples/body/log.5Oct16.body.g++.1 +++ b/examples/body/log.27Nov18.body.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d polygon nparticle bodies units lj @@ -14,7 +15,7 @@ read_data data.body velocity all create 1.44 87287 loop geom -pair_style body 5.0 +pair_style body/nparticle 5.0 pair_coeff * * 1.0 1.0 neighbor 0.5 bin @@ -33,13 +34,18 @@ fix 2 all enforce2d thermo 100 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 - binsize = 2.75 -> bins = 12 12 1 -Memory usage per processor = 4.44944 Mbytes + binsize = 2.75, bins = 12 12 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair body/nparticle, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.772 | 4.772 | 4.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -0.63799525 0 0.78760475 -0.15028724 100 1.642337 -1.0003869 0 0.62552682 0.16140818 @@ -142,20 +148,20 @@ Step Temp E_pair E_mol TotEng Press 9800 1.6713187 -1.6842507 0 -0.029645137 0.17982115 9900 1.7707351 -1.6638268 0 0.089200949 0.2983883 10000 1.6466807 -1.592436 0 0.037777866 0.12761693 -Loop time of 2.33651 on 1 procs for 10000 steps with 100 atoms +Loop time of 1.76365 on 1 procs for 10000 steps with 100 atoms -Performance: 1848909.758 tau/day, 4279.884 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2449465.017 tau/day, 5670.058 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.1308 | 2.1308 | 2.1308 | 0.0 | 91.20 -Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.48 -Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 1.06 -Output | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.03 -Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 6.80 -Other | | 0.01025 | | | 0.44 +Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 88.08 +Neigh | 0.01155 | 0.01155 | 0.01155 | 0.0 | 0.65 +Comm | 0.042146 | 0.042146 | 0.042146 | 0.0 | 2.39 +Output | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.05 +Modify | 0.14124 | 0.14124 | 0.14124 | 0.0 | 8.01 +Other | | 0.01448 | | | 0.82 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -168,4 +174,4 @@ Total # of neighbors = 467 Ave neighs/atom = 4.67 Neighbor list builds = 468 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/body/log.5Oct16.body.g++.4 b/examples/body/log.27Nov18.body.g++.4 similarity index 90% rename from examples/body/log.5Oct16.body.g++.4 rename to examples/body/log.27Nov18.body.g++.4 index 2a2e17ccba582f4bf78eac8126b333539caed107..24ed0a543642e1c7271911740e053e0b1abbe148 100644 --- a/examples/body/log.5Oct16.body.g++.4 +++ b/examples/body/log.27Nov18.body.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d polygon nparticle bodies units lj @@ -14,7 +15,7 @@ read_data data.body velocity all create 1.44 87287 loop geom -pair_style body 5.0 +pair_style body/nparticle 5.0 pair_coeff * * 1.0 1.0 neighbor 0.5 bin @@ -33,13 +34,18 @@ fix 2 all enforce2d thermo 100 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5 ghost atom cutoff = 5.5 - binsize = 2.75 -> bins = 12 12 1 -Memory usage per processor = 4.43864 Mbytes + binsize = 2.75, bins = 12 12 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair body/nparticle, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.759 | 4.759 | 4.759 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -0.63799525 0 0.78760475 -0.15028724 100 1.642337 -1.0003869 0 0.62552682 0.16140818 @@ -142,20 +148,20 @@ Step Temp E_pair E_mol TotEng Press 9800 1.7799071 -1.7889616 0 -0.026853542 0.3169291 9900 1.5838158 -1.718909 0 -0.15093133 0.46050618 10000 1.6100625 -1.7018091 0 -0.10784725 0.10312591 -Loop time of 0.849795 on 4 procs for 10000 steps with 100 atoms +Loop time of 0.715445 on 4 procs for 10000 steps with 100 atoms -Performance: 5083579.790 tau/day, 11767.546 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 6038199.147 tau/day, 13977.313 timesteps/s +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.47067 | 0.53757 | 0.61119 | 7.9 | 63.26 -Neigh | 0.0030298 | 0.0032511 | 0.0035295 | 0.3 | 0.38 -Comm | 0.1592 | 0.23416 | 0.30247 | 12.4 | 27.56 -Output | 0.0015244 | 0.0016521 | 0.0018895 | 0.4 | 0.19 -Modify | 0.039954 | 0.0415 | 0.044199 | 0.8 | 4.88 -Other | | 0.03166 | | | 3.73 +Pair | 0.35395 | 0.40307 | 0.45588 | 5.9 | 56.34 +Neigh | 0.0033705 | 0.0036112 | 0.0039394 | 0.4 | 0.50 +Comm | 0.17564 | 0.22399 | 0.26912 | 7.8 | 31.31 +Output | 0.0014601 | 0.0024824 | 0.0054784 | 3.5 | 0.35 +Modify | 0.038037 | 0.039219 | 0.04163 | 0.7 | 5.48 +Other | | 0.04308 | | | 6.02 Nlocal: 25 ave 28 max 23 min Histogram: 1 0 1 0 1 0 0 0 0 1 diff --git a/examples/body/log.9Jul18.body.cubes.g++.1 b/examples/body/log.27Nov18.cubes.g++.1 similarity index 82% rename from examples/body/log.9Jul18.body.cubes.g++.1 rename to examples/body/log.27Nov18.cubes.g++.1 index c9a799c0b51192a5420fb75fb8aeaa32a0b1a3df..588f95f69da14b189a44e6efbbaf607538607c01 100644 --- a/examples/body/log.9Jul18.body.cubes.g++.1 +++ b/examples/body/log.27Nov18.cubes.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (29 Jun 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d rounded cubes variable r index 3 @@ -23,7 +24,7 @@ replicate 3 3 3 orthogonal box = (0 0 0) to (18 18 18) 1 by 1 by 1 MPI processor grid 54 atoms - Time spent = 0.000217915 secs + Time spent = 0.000426769 secs velocity all create 1.2 187287 dist gaussian mom yes rot yes @@ -82,7 +83,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.953 | 4.953 | 4.953 Mbytes Step KinEng PotEng TotEng c_p2 c_1_temp 0 1.7666667 0 1.7666667 0.01090535 0.59439252 1000 3.1462962 0.17392649 3.3202227 0.02361912 1.1654694 @@ -95,20 +96,20 @@ Step KinEng PotEng TotEng c_p2 c_1_temp 8000 3.0101226 0.28825968 3.2983823 0.027273454 1.2138056 9000 3.0164253 0.1901733 3.2065986 0.033228915 1.3095914 10000 2.3780401 0.34082434 2.7188644 0.031838531 1.0208679 -Loop time of 38.5686 on 1 procs for 10000 steps with 54 atoms +Loop time of 51.5779 on 1 procs for 10000 steps with 54 atoms -Performance: 22401.653 tau/day, 259.278 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 16751.376 tau/day, 193.882 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 38.426 | 38.426 | 38.426 | 0.0 | 99.63 -Neigh | 0.0043154 | 0.0043154 | 0.0043154 | 0.0 | 0.01 -Comm | 0.047616 | 0.047616 | 0.047616 | 0.0 | 0.12 -Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 -Modify | 0.082948 | 0.082948 | 0.082948 | 0.0 | 0.22 -Other | | 0.007761 | | | 0.02 +Pair | 51.377 | 51.377 | 51.377 | 0.0 | 99.61 +Neigh | 0.0063686 | 0.0063686 | 0.0063686 | 0.0 | 0.01 +Comm | 0.072127 | 0.072127 | 0.072127 | 0.0 | 0.14 +Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 +Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.21 +Other | | 0.01404 | | | 0.03 Nlocal: 54 ave 54 max 54 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -122,4 +123,4 @@ Ave neighs/atom = 1.85185 Neighbor list builds = 268 Dangerous builds = 0 -Total wall time: 0:00:38 +Total wall time: 0:00:51 diff --git a/examples/body/log.9Jul18.body.cubes.g++.4 b/examples/body/log.27Nov18.cubes.g++.4 similarity index 84% rename from examples/body/log.9Jul18.body.cubes.g++.4 rename to examples/body/log.27Nov18.cubes.g++.4 index e2407e972532938d39ba0e62964d74dc9c69740f..f10a4c8a0ac0a6de6524160ef20e5e92a09a97ca 100644 --- a/examples/body/log.9Jul18.body.cubes.g++.4 +++ b/examples/body/log.27Nov18.cubes.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (29 Jun 2018) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d rounded cubes variable r index 3 @@ -23,7 +24,7 @@ replicate 3 3 3 orthogonal box = (0 0 0) to (18 18 18) 1 by 2 by 2 MPI processor grid 54 atoms - Time spent = 0.00103807 secs + Time spent = 0.000776052 secs velocity all create 1.2 187287 dist gaussian mom yes rot yes @@ -95,20 +96,20 @@ Step KinEng PotEng TotEng c_p2 c_1_temp 8000 3.0101226 0.28825968 3.2983823 0.027273454 1.2138056 9000 3.0164253 0.1901733 3.2065986 0.033228915 1.3095914 10000 2.3780401 0.34082434 2.7188644 0.031838531 1.0208679 -Loop time of 20.5306 on 4 procs for 10000 steps with 54 atoms +Loop time of 25.5798 on 4 procs for 10000 steps with 54 atoms -Performance: 42083.509 tau/day, 487.078 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 33776.718 tau/day, 390.934 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.5288 | 10.878 | 19.952 | 159.0 | 52.98 -Neigh | 0.0014424 | 0.0016552 | 0.0021195 | 0.7 | 0.01 -Comm | 0.50623 | 9.5805 | 12.93 | 169.4 | 46.66 -Output | 0.00011921 | 0.00014341 | 0.00021386 | 0.0 | 0.00 -Modify | 0.044663 | 0.047684 | 0.05382 | 1.6 | 0.23 -Other | | 0.023 | | | 0.11 +Pair | 9.256 | 13.423 | 24.653 | 177.1 | 52.47 +Neigh | 0.0021949 | 0.0024942 | 0.0031152 | 0.7 | 0.01 +Comm | 0.73678 | 11.948 | 16.096 | 187.4 | 46.71 +Output | 0.00023246 | 0.00041932 | 0.0009768 | 0.0 | 0.00 +Modify | 0.12505 | 0.15661 | 0.18165 | 6.0 | 0.61 +Other | | 0.04968 | | | 0.19 Nlocal: 13.5 ave 17 max 9 min Histogram: 1 0 0 1 0 0 0 0 1 1 @@ -122,4 +123,4 @@ Ave neighs/atom = 1.85185 Neighbor list builds = 268 Dangerous builds = 0 -Total wall time: 0:00:20 +Total wall time: 0:00:25 diff --git a/examples/body/log.27Nov18.pour3d.g++.1 b/examples/body/log.27Nov18.pour3d.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..10a4999d145399c0c73f459431f5be7087b42d82 --- /dev/null +++ b/examples/body/log.27Nov18.pour3d.g++.1 @@ -0,0 +1,74 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# pouring 3d rounded polyhedron bodies + +variable steps index 6000 + +units lj +boundary p p fm +comm_modify vel yes + +atom_style body rounded/polyhedron 1 8 +atom_modify map array + +region reg block 0 50 0 50 0 50 units box +create_box 4 reg +Created orthogonal box = (0 0 0) to (50 50 50) + 1 by 1 by 1 MPI processor grid + +variable cut_inner equal 0.5 +variable k_n equal 100 +variable k_na equal 5 +variable c_n equal 20 +variable c_t equal 5 +variable mu equal 0 +variable A_ua equal 1 + +pair_style body/rounded/polyhedron ${c_n} ${c_t} ${mu} ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 ${c_t} ${mu} ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 5 ${mu} ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 5 0 ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 5 0 1 ${cut_inner} +pair_style body/rounded/polyhedron 20 5 0 1 0.5 +pair_coeff * * ${k_n} ${k_na} +pair_coeff * * 100 ${k_na} +pair_coeff * * 100 5 + +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.001 + +fix 1 all nve/body +fix 2 all gravity 1.0 spherical 0.0 -180.0 + +molecule object molecule.cube molecule.tetra toff 1 molecule.rod3d toff 2 molecule.point3d toff 3 +Read molecule object: + 1 atoms with max type 1 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule object: + 1 atoms with max type 2 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule object: + 1 atoms with max type 3 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule object: + 1 atoms with max type 4 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 + +region slab block 5 45 5 45 25 35 units box +fix ins all pour 500 0 4767548 vol 0.4 10 region slab mol object molfrac 0.25 0.25 0.25 0.25 +ERROR: Unknown fix style pour (src/modify.cpp:898) +Last command: fix ins all pour 500 0 4767548 vol 0.4 10 region slab mol object molfrac 0.25 0.25 0.25 0.25 diff --git a/examples/body/log.27Nov18.pour3d.g++.4 b/examples/body/log.27Nov18.pour3d.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..eb65f99bc25a34874b4f9258e29a5d4f0e385245 --- /dev/null +++ b/examples/body/log.27Nov18.pour3d.g++.4 @@ -0,0 +1,74 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# pouring 3d rounded polyhedron bodies + +variable steps index 6000 + +units lj +boundary p p fm +comm_modify vel yes + +atom_style body rounded/polyhedron 1 8 +atom_modify map array + +region reg block 0 50 0 50 0 50 units box +create_box 4 reg +Created orthogonal box = (0 0 0) to (50 50 50) + 1 by 2 by 2 MPI processor grid + +variable cut_inner equal 0.5 +variable k_n equal 100 +variable k_na equal 5 +variable c_n equal 20 +variable c_t equal 5 +variable mu equal 0 +variable A_ua equal 1 + +pair_style body/rounded/polyhedron ${c_n} ${c_t} ${mu} ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 ${c_t} ${mu} ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 5 ${mu} ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 5 0 ${A_ua} ${cut_inner} +pair_style body/rounded/polyhedron 20 5 0 1 ${cut_inner} +pair_style body/rounded/polyhedron 20 5 0 1 0.5 +pair_coeff * * ${k_n} ${k_na} +pair_coeff * * 100 ${k_na} +pair_coeff * * 100 5 + +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.001 + +fix 1 all nve/body +fix 2 all gravity 1.0 spherical 0.0 -180.0 + +molecule object molecule.cube molecule.tetra toff 1 molecule.rod3d toff 2 molecule.point3d toff 3 +Read molecule object: + 1 atoms with max type 1 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule object: + 1 atoms with max type 2 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule object: + 1 atoms with max type 3 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule object: + 1 atoms with max type 4 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 + +region slab block 5 45 5 45 25 35 units box +fix ins all pour 500 0 4767548 vol 0.4 10 region slab mol object molfrac 0.25 0.25 0.25 0.25 +ERROR: Unknown fix style pour (src/modify.cpp:898) +Last command: fix ins all pour 500 0 4767548 vol 0.4 10 region slab mol object molfrac 0.25 0.25 0.25 0.25 diff --git a/examples/body/log.27Nov18.squares.g++.1 b/examples/body/log.27Nov18.squares.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..cc334b416c01dd4809d7221198f1b59dec410e9f --- /dev/null +++ b/examples/body/log.27Nov18.squares.g++.1 @@ -0,0 +1,222 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d rounded polygon bodies + +variable r index 4 +variable steps index 100000 +variable T index 0.5 +variable P index 0.1 +variable seed index 980411 + +units lj +dimension 2 + +atom_style body rounded/polygon 1 6 +atom_modify map array +read_data data.squares + orthogonal box = (0 0 -0.5) to (12 12 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + 2 bodies + +replicate $r $r 1 +replicate 4 $r 1 +replicate 4 4 1 + orthogonal box = (0 0 -0.5) to (48 48 0.5) + 1 by 1 by 1 MPI processor grid + 32 atoms + Time spent = 0.000279665 secs + +velocity all create $T ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 980411 dist gaussian mom yes rot yes + +variable cut_inner equal 0.5 +variable k_n equal 100 +variable k_na equal 2 +variable c_n equal 1 +variable c_t equal 1 +variable mu equal 0.1 +variable delta_ua equal 0.5 + +pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 1 ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 1 0.1 ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 1 0.1 0.5 ${cut_inner} +pair_style body/rounded/polygon 1 1 0.1 0.5 0.5 +pair_coeff * * ${k_n} ${k_na} +pair_coeff * * 100 ${k_na} +pair_coeff * * 100 2 + +comm_modify vel yes + +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.001 + +#fix 1 all nve/body +#fix 1 all nvt/body temp $T $T 1.0 +fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 0.1 1.0 couple xy fixedpoint 0 0 0 + +fix 2 all enforce2d + +#compute 1 all body/local id 1 2 3 +#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo_style custom step ke pe etotal press +thermo 1000 + +#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 +#dump_modify 2 pad 6 + +run ${steps} +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.15685 + ghost atom cutoff = 6.15685 + binsize = 3.07843, bins = 16 16 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair body/rounded/polygon, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.781 | 4.781 | 4.781 Mbytes +Step KinEng PotEng TotEng Press + 0 0.484375 0.25 0.734375 0.0067274306 + 1000 0.38428256 0.0014168922 0.38569945 0.0020468171 + 2000 0.41372193 0.015263236 0.42898517 0.0029343462 + 3000 0.54844547 0.014870378 0.56331585 0.001978353 + 4000 0.73816048 0.031668204 0.76982869 0.0025939718 + 5000 0.84536165 0.011504649 0.8568663 0.0037990517 + 6000 0.73776478 0.14445932 0.8822241 0.0086538113 + 7000 0.52022565 0.069507637 0.58973329 0.0072098694 + 8000 0.72653213 0.12783368 0.85436581 0.023907183 + 9000 0.87685727 0.1239819 1.0008392 0.0064590959 + 10000 0.7250918 0.097243508 0.82233531 0.0012448267 + 11000 0.62302234 0.05597557 0.67899791 0.00080239872 + 12000 0.57159363 0.18199602 0.75358965 0.01033626 + 13000 0.7505295 0.071545266 0.82207477 0.011480236 + 14000 0.84703598 0.15914379 1.0061798 0.032814039 + 15000 0.41905013 0.090552572 0.5096027 0.015717153 + 16000 0.41805189 0.042916881 0.46096877 0.020702707 + 17000 0.59966233 0.05285043 0.65251275 0.016526024 + 18000 0.54282285 0.20835047 0.75117332 0.036414059 + 19000 0.777922 0.034754101 0.8126761 0.036467537 + 20000 0.54703924 0.14633506 0.6933743 0.012917248 + 21000 0.49337931 0.1858754 0.67925471 0.037890735 + 22000 0.64916623 0.19281344 0.84197967 0.011996773 + 23000 0.66958738 0.20459682 0.8741842 0.023639466 + 24000 0.63729755 0.1111959 0.74849345 0.025049919 + 25000 0.60094316 0.13375799 0.73470115 0.035286376 + 26000 0.35419589 0.22049451 0.5746904 0.0024215291 + 27000 0.33789786 0.18494942 0.52284728 0.0066457643 + 28000 0.32376056 0.13151726 0.45527782 0.010773856 + 29000 0.36198203 0.11044834 0.47243037 0.063012638 + 30000 0.22624436 0.19690087 0.42314523 0.037422734 + 31000 0.32284312 0.059623656 0.38246677 0.0287682 + 32000 0.4457193 0.042396136 0.48811544 0.022025252 + 33000 0.61078662 0.059447221 0.67023384 0.030335089 + 34000 0.63157762 0.062056279 0.6936339 0.044624352 + 35000 0.69577644 0.086216204 0.78199264 0.0319995 + 36000 0.76814336 0.062105963 0.83024933 0.044316891 + 37000 0.58641664 0.095034548 0.68145119 0.03234133 + 38000 0.48772813 0.12911854 0.61684667 0.038732146 + 39000 0.74957742 0.09823432 0.84781174 0.053181162 + 40000 0.57881374 0.2932491 0.87206284 0.065740126 + 41000 0.4415176 0.22899179 0.67050939 0.026159841 + 42000 0.5260339 0.2048105 0.7308444 0.046294432 + 43000 0.33493572 0.32500572 0.65994144 -0.01250241 + 44000 0.46467243 0.07907132 0.54374375 0.13386238 + 45000 0.48135518 0.2618908 0.74324598 -0.016767159 + 46000 0.27223209 0.24562643 0.51785852 0.052118439 + 47000 0.26402739 0.1838767 0.44790409 -0.0015878764 + 48000 0.10229166 0.25519169 0.35748335 -0.033927088 + 49000 0.24313495 0.16578185 0.40891679 0.12414926 + 50000 0.27400066 0.27688032 0.55088098 0.10421157 + 51000 0.43081855 0.18111733 0.61193587 0.16373371 + 52000 0.81969298 0.060995894 0.88068887 0.057285357 + 53000 0.99936159 0.029137886 1.0284995 0.19425015 + 54000 0.69750047 0.038079774 0.73558024 -0.089236384 + 55000 0.54823746 0.056369886 0.60460734 -0.021320579 + 56000 0.6752322 0.050322917 0.72555512 0.25303548 + 57000 0.90328009 0.061107142 0.96438723 -0.1962713 + 58000 0.81463148 0.050387847 0.86501933 0.35952157 + 59000 0.61636455 0.064910223 0.68127478 -0.27208497 + 60000 0.62573918 0.052264617 0.67800379 0.4493407 + 61000 0.81065726 0.071269668 0.88192693 -0.34643283 + 62000 0.86420318 0.052799365 0.91700254 0.48308047 + 63000 0.67848508 0.069087342 0.74757242 -0.31814526 + 64000 0.61430417 0.052109373 0.66641354 0.38336646 + 65000 0.75782937 0.063488206 0.82131757 -0.19113322 + 66000 0.88735857 0.051779306 0.93913787 0.29410996 + 67000 0.70684373 0.061786313 0.76863005 -0.16503578 + 68000 0.58571951 0.052402151 0.63812166 0.30173228 + 69000 0.64997491 0.064435462 0.71441037 -0.1920633 + 70000 0.75071821 0.053416991 0.8041352 0.3846747 + 71000 0.8124718 0.06877986 0.88125166 -0.26852566 + 72000 0.71352066 0.05358784 0.7671085 0.41321806 + 73000 0.55151827 0.066470642 0.61798891 -0.2211738 + 74000 0.65473635 0.061946814 0.71668316 0.29536873 + 75000 0.88704613 0.059476353 0.94652248 -0.0312656 + 76000 0.76899803 0.057351665 0.8263497 0.017885214 + 77000 0.65149455 0.05407174 0.70556629 0.25192449 + 78000 0.68614394 0.074251169 0.76039511 -0.19369404 + 79000 0.97451567 0.06262739 1.0371431 0.4217182 + 80000 0.88207775 0.070157004 0.95223476 -0.27318477 + 81000 0.69294455 0.062623957 0.75556851 0.40150141 + 82000 0.70748016 0.073924331 0.78140449 -0.17128794 + 83000 0.78180774 0.063513978 0.84532172 0.22033652 + 84000 0.80170993 0.065812223 0.86752216 0.083202913 + 85000 0.64788122 0.070348079 0.7182293 -0.066913668 + 86000 0.56575431 0.064865112 0.63061942 0.33905786 + 87000 0.78205358 0.07983702 0.8618906 -0.22844912 + 88000 0.87426443 0.065703482 0.93996791 0.448573 + 89000 0.73269893 0.079827385 0.81252632 -0.24183162 + 90000 0.66703106 0.065630146 0.73266121 0.35410109 + 91000 0.73107154 0.07402702 0.80509856 -0.085492997 + 92000 1.043635 0.067156523 1.1107915 0.14311135 + 93000 0.86063344 0.065607238 0.92624068 0.20750649 + 94000 0.68304235 0.075962239 0.75900459 -0.14594625 + 95000 0.7069191 0.067125732 0.77404483 0.39459759 + 96000 0.79860046 0.090957588 0.88955805 -0.24202125 + 97000 0.81366777 0.071387081 0.88505485 0.32217266 + 98000 0.61885746 0.041524228 0.66038169 0.31635364 + 99000 0.57007759 0.055438456 0.62551604 -0.21172902 + 100000 0.80462394 0.045542313 0.85016626 0.099207503 +Loop time of 6.34495 on 1 procs for 100000 steps with 32 atoms + +Performance: 1361713.788 tau/day, 15760.576 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0158 | 5.0158 | 5.0158 | 0.0 | 79.05 +Neigh | 0.0072868 | 0.0072868 | 0.0072868 | 0.0 | 0.11 +Comm | 0.18669 | 0.18669 | 0.18669 | 0.0 | 2.94 +Output | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.02 +Modify | 1.0417 | 1.0417 | 1.0417 | 0.0 | 16.42 +Other | | 0.09245 | | | 1.46 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 35 ave 35 max 35 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 61 ave 61 max 61 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 61 +Ave neighs/atom = 1.90625 +Neighbor list builds = 1545 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/body/log.27Nov18.squares.g++.4 b/examples/body/log.27Nov18.squares.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..62c6206677f0b11401a489ee921476f41c75da97 --- /dev/null +++ b/examples/body/log.27Nov18.squares.g++.4 @@ -0,0 +1,222 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d rounded polygon bodies + +variable r index 4 +variable steps index 100000 +variable T index 0.5 +variable P index 0.1 +variable seed index 980411 + +units lj +dimension 2 + +atom_style body rounded/polygon 1 6 +atom_modify map array +read_data data.squares + orthogonal box = (0 0 -0.5) to (12 12 0.5) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 2 atoms + 2 bodies + +replicate $r $r 1 +replicate 4 $r 1 +replicate 4 4 1 + orthogonal box = (0 0 -0.5) to (48 48 0.5) + 2 by 2 by 1 MPI processor grid + 32 atoms + Time spent = 0.000400782 secs + +velocity all create $T ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 980411 dist gaussian mom yes rot yes + +variable cut_inner equal 0.5 +variable k_n equal 100 +variable k_na equal 2 +variable c_n equal 1 +variable c_t equal 1 +variable mu equal 0.1 +variable delta_ua equal 0.5 + +pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 1 ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 1 0.1 ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 1 1 0.1 0.5 ${cut_inner} +pair_style body/rounded/polygon 1 1 0.1 0.5 0.5 +pair_coeff * * ${k_n} ${k_na} +pair_coeff * * 100 ${k_na} +pair_coeff * * 100 2 + +comm_modify vel yes + +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.001 + +#fix 1 all nve/body +#fix 1 all nvt/body temp $T $T 1.0 +fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 0.1 1.0 couple xy fixedpoint 0 0 0 + +fix 2 all enforce2d + +#compute 1 all body/local id 1 2 3 +#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo_style custom step ke pe etotal press +thermo 1000 + +#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 +#dump_modify 2 pad 6 + +run ${steps} +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.15685 + ghost atom cutoff = 6.15685 + binsize = 3.07843, bins = 16 16 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair body/rounded/polygon, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.774 | 4.774 | 4.774 Mbytes +Step KinEng PotEng TotEng Press + 0 0.484375 0.25 0.734375 0.0067274306 + 1000 0.38428256 0.0014168922 0.38569945 0.0020468171 + 2000 0.41372193 0.015263236 0.42898517 0.0029343462 + 3000 0.54844547 0.014870378 0.56331585 0.001978353 + 4000 0.73816048 0.031668204 0.76982869 0.0025939718 + 5000 0.84536165 0.011504649 0.8568663 0.0037990517 + 6000 0.73776478 0.14445932 0.8822241 0.0086538113 + 7000 0.52022565 0.069507637 0.58973329 0.0072098694 + 8000 0.72653213 0.12783367 0.85436581 0.023907185 + 9000 0.87685728 0.12398193 1.0008392 0.0064591005 + 10000 0.72509641 0.097241969 0.82233837 0.0012418726 + 11000 0.62314955 0.056042914 0.67919247 0.0018880786 + 12000 0.57157436 0.18187429 0.75344865 0.0096135623 + 13000 0.7489742 0.08262775 0.83160195 0.009183917 + 14000 0.78835138 0.18761048 0.97596186 0.023684357 + 15000 0.40408761 0.079431327 0.48351893 0.025285348 + 16000 0.4071013 0.13207058 0.53917188 0.02015488 + 17000 0.48417067 0.16699781 0.65116848 0.059188189 + 18000 0.60038567 0.18317457 0.78356024 -0.046456387 + 19000 0.73796958 0.064271521 0.8022411 0.090257204 + 20000 0.62508659 0.14486336 0.76994994 0.04948543 + 21000 0.5596837 0.10018831 0.65987201 0.044961962 + 22000 0.30731517 0.1386103 0.44592547 0.015096596 + 23000 0.34371843 0.1486761 0.49239453 0.026100892 + 24000 0.33484204 0.25428479 0.58912683 0.01974393 + 25000 0.48714744 0.32743616 0.8145836 0.037925893 + 26000 0.33255994 0.29851422 0.63107417 0.049419529 + 27000 0.21735889 0.18816203 0.40552093 0.050622152 + 28000 0.31911317 0.12559898 0.44471215 -0.0036236361 + 29000 0.53280161 0.055185441 0.58798705 0.083856225 + 30000 0.52916941 0.28697284 0.81614225 0.055873213 + 31000 0.47861645 0.21932568 0.69794214 0.02762301 + 32000 0.46786314 0.041856438 0.50971958 0.029923804 + 33000 0.69944716 0.039356744 0.7388039 0.028174645 + 34000 0.39964317 0.1027175 0.50236068 0.039495865 + 35000 0.70199237 0.10421859 0.80621095 0.015943417 + 36000 0.45053533 0.078626602 0.52916193 0.0073950287 + 37000 0.41587918 0.056551665 0.47243084 0.034091318 + 38000 0.58663473 0.039228671 0.6258634 0.033093641 + 39000 0.72480658 0.14792564 0.87273222 0.030903741 + 40000 0.51163285 0.13445292 0.64608577 -0.03114559 + 41000 0.56273761 0.16720374 0.72994135 0.027968528 + 42000 0.61850184 0.10584389 0.72434573 -0.036301799 + 43000 0.60039772 0.11984289 0.72024062 0.080894236 + 44000 0.57499839 0.068211092 0.64320948 0.049726122 + 45000 0.69937239 0.16287141 0.8622438 0.044921114 + 46000 0.23303785 0.2391726 0.47221045 0.021668935 + 47000 0.27051781 0.10690378 0.37742159 0.11963476 + 48000 0.408895 0.079919688 0.48881469 0.087484004 + 49000 0.74363181 0.040819422 0.78445123 0.011937456 + 50000 0.84482316 0.10205256 0.94687572 0.064133262 + 51000 0.84923574 0.089882984 0.93911872 0.062696388 + 52000 0.66278324 0.0331554 0.69593864 0.035150337 + 53000 0.64737251 0.039608076 0.68698058 0.057687461 + 54000 0.68931435 0.042661403 0.73197576 0.069664795 + 55000 0.84523308 0.10293275 0.94816583 0.047343755 + 56000 0.80033937 0.1534797 0.95381907 0.070206074 + 57000 0.6214799 0.1174575 0.7389374 0.078530452 + 58000 0.64228495 0.088089896 0.73037485 0.060245994 + 59000 0.89376363 0.065171887 0.95893552 0.071658895 + 60000 0.90162992 0.016564761 0.91819468 0.089245946 + 61000 0.72439995 0.0076508835 0.73205083 0.031430213 + 62000 0.71590702 0.0046728326 0.72057986 0.10153514 + 63000 0.74491219 0.0046757926 0.74958798 0.077145851 + 64000 0.77173614 0.008265632 0.78000178 -0.049932265 + 65000 0.72789092 0.0053605745 0.73325149 0.27060389 + 66000 0.63001101 0.013871945 0.64388296 -0.17766692 + 67000 0.65887071 0.0069105692 0.66578128 0.31632918 + 68000 0.89042862 0.0026334652 0.89306209 -0.050495873 + 69000 0.83442374 0.0059232957 0.84034703 -0.21871692 + 70000 0.65149642 0.004885383 0.65638181 0.50428108 + 71000 0.66888808 0.01125057 0.68013865 -0.29575772 + 72000 0.74941609 0.0026616299 0.75207772 0.34800716 + 73000 0.7898844 0.0048982026 0.7947826 -0.096872644 + 74000 0.68823538 0.0021467794 0.69038216 0.12272852 + 75000 0.5238808 0.0046112795 0.52849208 0.25760316 + 76000 0.65512889 0.014567969 0.66969686 -0.24622674 + 77000 0.82292373 0.0092471048 0.83217083 0.4002304 + 78000 0.76305221 0.01101937 0.77407158 -0.10704945 + 79000 0.66279814 0.0090486405 0.67184678 0.037466134 + 80000 0.65808885 0.010000569 0.66808942 0.31742291 + 81000 0.91357798 0.046226814 0.95980479 -0.20945693 + 82000 0.87611859 -0.016794871 0.85932372 0.31759733 + 83000 0.66285455 -0.017921021 0.64493353 0.27065273 + 84000 0.67460715 -0.0076174891 0.66698966 -0.024772659 + 85000 0.77786135 0.0014316505 0.779293 -0.21635327 + 86000 0.83246393 0.087489797 0.91995372 -0.13431455 + 87000 0.62935573 0.045088823 0.67444455 0.037766395 + 88000 0.55264538 -0.024625272 0.52802011 0.18121213 + 89000 0.74171392 -0.012629926 0.729084 -0.27666424 + 90000 0.82542165 -0.02296567 0.80245598 -0.30497174 + 91000 0.72958657 -0.026275093 0.70331147 -0.27624518 + 92000 0.6319558 0.022568297 0.65452409 -0.33539318 + 93000 0.66685301 0.021889807 0.68874282 -0.39890762 + 94000 0.91243243 0.0078218509 0.92025428 -0.27213648 + 95000 0.81125179 -0.0096756295 0.80157616 -0.099802335 + 96000 0.63354907 -0.018329423 0.61521965 0.18199604 + 97000 0.66812347 -0.016650228 0.65147324 0.49878257 + 98000 0.81490013 -0.0049164866 0.80998365 -0.13473106 + 99000 0.82131147 0.0043198846 0.82563136 -0.3083957 + 100000 0.50880983 -0.010467027 0.4983428 0.060606332 +Loop time of 4.3169 on 4 procs for 100000 steps with 32 atoms + +Performance: 2001435.573 tau/day, 23164.764 timesteps/s +95.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2078 | 1.3972 | 1.6653 | 15.1 | 32.36 +Neigh | 0.0030954 | 0.003284 | 0.0034814 | 0.3 | 0.08 +Comm | 1.074 | 1.3595 | 1.6003 | 16.2 | 31.49 +Output | 0.001703 | 0.0030067 | 0.0068843 | 4.1 | 0.07 +Modify | 1.2071 | 1.2647 | 1.3062 | 3.6 | 29.30 +Other | | 0.2893 | | | 6.70 + +Nlocal: 8 ave 9 max 6 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 17.75 ave 20 max 16 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 14 ave 18 max 7 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 56 +Ave neighs/atom = 1.75 +Neighbor list builds = 1566 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/body/log.27Nov18.wall2d.g++.1 b/examples/body/log.27Nov18.wall2d.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..1987280beebbe76b2735d3f17aa876b0b9351841 --- /dev/null +++ b/examples/body/log.27Nov18.wall2d.g++.1 @@ -0,0 +1,224 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d rounded polygon bodies + +variable r index 4 +variable steps index 100000 +variable T index 0.5 +variable P index 0.1 +variable seed index 980411 + +units lj +dimension 2 + +atom_style body rounded/polygon 1 6 +atom_modify map array +read_data data.squares + orthogonal box = (0 0 -0.5) to (12 12 0.5) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2 atoms + 2 bodies + +replicate $r $r 1 +replicate 4 $r 1 +replicate 4 4 1 + orthogonal box = (0 0 -0.5) to (48 48 0.5) + 1 by 1 by 1 MPI processor grid + 32 atoms + Time spent = 0.000318766 secs + +velocity all create $T ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 980411 dist gaussian mom yes rot yes + +change_box all boundary p f p + +variable cut_inner equal 0.5 +variable k_n equal 100 +variable k_na equal 2 +variable c_n equal 0.1 +variable c_t equal 0.1 +variable mu equal 0.1 +variable delta_ua equal 0.5 + +pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 0.1 ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 0.5 +pair_coeff * * ${k_n} ${k_na} +pair_coeff * * 100 ${k_na} +pair_coeff * * 100 2 + +comm_modify vel yes + +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.001 + +#fix 1 all nve/body +#fix 1 all nvt/body temp $T $T 1.0 +fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 fixedpoint 0 0 0 + +fix 2 all enforce2d +fix 3 all wall/body/polygon 2000 50 50 yplane 0.0 48.0 + +#compute 1 all body/local id 1 2 3 +#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo_style custom step ke pe etotal press +thermo 1000 + +#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 +#dump_modify 2 pad 6 + +run ${steps} +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.15685 + ghost atom cutoff = 6.15685 + binsize = 3.07843, bins = 16 16 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair body/rounded/polygon, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.771 | 4.771 | 4.771 Mbytes +Step KinEng PotEng TotEng Press + 0 0.484375 0.25 0.734375 0.0067274306 + 1000 0.51467204 0.00099202506 0.51566407 0.013452386 + 2000 0.55674899 0.0040762275 0.56082522 0.0034529066 + 3000 0.7546177 0.02259362 0.77721132 0.003650781 + 4000 0.72710218 0.10284108 0.82994326 0.0059629371 + 5000 0.5771012 0.069052145 0.64615335 0.00053937622 + 6000 0.53848154 0.041891239 0.58037277 0.0018693312 + 7000 0.61777556 0.033379829 0.65115538 0.0027584418 + 8000 0.47427227 0.059558934 0.5338312 0.017087187 + 9000 0.46822364 0.064382578 0.53260622 0.023258465 + 10000 0.46511051 0.027799371 0.49290988 0.015319493 + 11000 0.58686703 0.088016891 0.67488392 0.0088428936 + 12000 0.49962603 0.09879099 0.59841702 0.00074311497 + 13000 0.53160049 0.069625775 0.60122626 0.017019775 + 14000 0.49574902 0.041214164 0.53696318 0.0060355978 + 15000 0.56620415 0.13621516 0.70241931 0.045583297 + 16000 0.40942564 0.11469877 0.52412441 0.029905784 + 17000 0.608066 0.096938921 0.70500493 0.018509814 + 18000 0.45622168 0.057018077 0.51323975 0.0034035281 + 19000 0.48763322 0.057832224 0.54546545 0.0022972169 + 20000 0.41577025 0.14480819 0.56057844 0.023882542 + 21000 0.58565738 0.1601676 0.74582498 0.01702799 + 22000 0.60430354 0.16740706 0.7717106 -0.0047632836 + 23000 0.45659601 0.13740896 0.59400497 0.0191143 + 24000 0.42741367 0.25490516 0.68231884 0.051459175 + 25000 0.40851048 0.077823072 0.48633355 0.024392284 + 26000 0.53392894 0.14504323 0.67897217 0.028964572 + 27000 0.39775205 0.13101153 0.52876358 0.0080564916 + 28000 0.63138106 0.17706612 0.80844718 0.017594524 + 29000 0.57897788 0.26855503 0.84753292 0.019310624 + 30000 0.37401002 0.2274666 0.60147663 0.0044804008 + 31000 0.60924323 0.23142663 0.84066986 0.088271242 + 32000 0.60310397 0.35719837 0.96030234 0.0096762289 + 33000 0.47468105 0.17727177 0.65195282 0.0078486602 + 34000 0.42270829 0.20131235 0.62402064 0.090216203 + 35000 0.49578606 0.1697981 0.66558416 0.079099134 + 36000 0.50744538 0.29600416 0.80344954 0.018819487 + 37000 0.66728184 0.28166655 0.94894838 -0.01679437 + 38000 0.38972905 0.25798163 0.64771068 0.040442456 + 39000 0.38292839 0.21774389 0.60067228 0.016754932 + 40000 0.61770336 0.34202184 0.9597252 0.10986262 + 41000 0.42252651 0.13424708 0.5567736 0.040987711 + 42000 0.67513868 0.29515562 0.9702943 0.0013757417 + 43000 0.36768915 0.20349753 0.57118668 0.031443504 + 44000 0.49371025 0.095615653 0.5893259 0.032289477 + 45000 0.42144079 0.28894639 0.71038718 0.040302569 + 46000 0.36360136 0.33117431 0.69477567 0.010881881 + 47000 0.4206309 0.19557595 0.61620685 0.051137535 + 48000 0.4131465 0.37027912 0.78342561 0.11903042 + 49000 0.544703 0.38013565 0.92483865 0.054939742 + 50000 0.47394272 0.32384493 0.79778764 0.088363602 + 51000 0.55377533 0.38103395 0.93480927 0.097981664 + 52000 0.60648433 0.30877364 0.91525797 0.088877781 + 53000 0.62933509 0.33187159 0.96120668 0.10275954 + 54000 0.55077522 0.39050008 0.94127529 0.066721412 + 55000 0.41646397 0.34545572 0.76191969 0.011056796 + 56000 0.44244954 0.39274744 0.83519698 0.039963853 + 57000 0.41963092 0.33483982 0.75447073 0.032555938 + 58000 0.37941475 0.36905323 0.74846798 0.043952263 + 59000 0.53008564 0.32843795 0.85852359 0.080787301 + 60000 0.43408908 0.19840268 0.63249176 0.06421165 + 61000 0.56287814 0.31500577 0.87788391 0.12031895 + 62000 0.5185192 0.18275672 0.70127592 -0.0086212356 + 63000 0.57275413 0.45147395 1.0242281 0.054617465 + 64000 0.28322907 0.33687722 0.62010629 0.07268947 + 65000 0.40230876 0.37989067 0.78219943 -0.029604066 + 66000 0.58601209 0.52721274 1.1132248 -0.00037054404 + 67000 0.52669356 0.44276199 0.96945554 0.18969356 + 68000 0.41566831 0.47320489 0.8888732 0.040635264 + 69000 0.52140574 0.4261935 0.94759923 0.016566201 + 70000 0.42034133 0.55867009 0.97901142 0.047465899 + 71000 0.48720036 0.43749264 0.924693 0.15984789 + 72000 0.5244238 0.55854139 1.0829652 0.10155994 + 73000 0.69990219 0.57313852 1.2730407 0.11108648 + 74000 0.38274347 0.23359664 0.61634011 0.027968087 + 75000 0.47493369 0.49472607 0.96965976 0.10961568 + 76000 0.57064727 0.37996383 0.9506111 0.034746271 + 77000 0.50401727 0.34437588 0.84839315 0.015116686 + 78000 0.59504118 0.44154772 1.0365889 0.059341875 + 79000 0.4920801 0.58935767 1.0814378 0.12139906 + 80000 0.56992818 0.38916606 0.95909424 0.073618074 + 81000 0.38446945 0.77314417 1.1576136 0.12173381 + 82000 0.48734531 0.56198203 1.0493273 0.1080115 + 83000 0.5516933 0.56743096 1.1191243 0.13936805 + 84000 0.53336893 0.62914863 1.1625176 0.0084970895 + 85000 0.46456977 0.77446084 1.2390306 0.18024688 + 86000 0.58067599 0.53109608 1.1117721 0.012492021 + 87000 0.55096446 0.61715622 1.1681207 0.13264723 + 88000 0.56548774 0.74463701 1.3101247 0.14491188 + 89000 0.52492634 0.58482194 1.1097483 0.21155245 + 90000 0.64973565 0.85514474 1.5048804 0.036911953 + 91000 0.55367722 0.74046971 1.2941469 0.23918851 + 92000 0.44863249 0.56773761 1.0163701 0.00042860088 + 93000 0.64728356 0.66594086 1.3132244 0.0022850006 + 94000 0.65255497 0.82136644 1.4739214 0.10037643 + 95000 0.62266654 0.82642147 1.449088 0.11964602 + 96000 0.50656004 0.83312844 1.3396885 0.078491084 + 97000 0.47126712 0.70469684 1.175964 0.12956056 + 98000 0.48661103 1.0121726 1.4987837 0.043537851 + 99000 0.48379797 0.9520931 1.4358911 0.082047522 + 100000 0.54266361 1.0959698 1.6386334 -0.13092175 +Loop time of 3.8532 on 1 procs for 100000 steps with 32 atoms + +Performance: 2242290.202 tau/day, 25952.433 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3917 | 2.3917 | 2.3917 | 0.0 | 62.07 +Neigh | 0.012386 | 0.012386 | 0.012386 | 0.0 | 0.32 +Comm | 0.11307 | 0.11307 | 0.11307 | 0.0 | 2.93 +Output | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.03 +Modify | 1.246 | 1.246 | 1.246 | 0.0 | 32.34 +Other | | 0.08895 | | | 2.31 + +Nlocal: 32 ave 32 max 32 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 21 ave 21 max 21 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 55 ave 55 max 55 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 55 +Ave neighs/atom = 1.71875 +Neighbor list builds = 2886 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/body/log.27Nov18.wall2d.g++.4 b/examples/body/log.27Nov18.wall2d.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..d9a27cb1e47289d4be52bd3891f75a43267d48c9 --- /dev/null +++ b/examples/body/log.27Nov18.wall2d.g++.4 @@ -0,0 +1,224 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d rounded polygon bodies + +variable r index 4 +variable steps index 100000 +variable T index 0.5 +variable P index 0.1 +variable seed index 980411 + +units lj +dimension 2 + +atom_style body rounded/polygon 1 6 +atom_modify map array +read_data data.squares + orthogonal box = (0 0 -0.5) to (12 12 0.5) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 2 atoms + 2 bodies + +replicate $r $r 1 +replicate 4 $r 1 +replicate 4 4 1 + orthogonal box = (0 0 -0.5) to (48 48 0.5) + 2 by 2 by 1 MPI processor grid + 32 atoms + Time spent = 0.000329733 secs + +velocity all create $T ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 ${seed} dist gaussian mom yes rot yes +velocity all create 0.5 980411 dist gaussian mom yes rot yes + +change_box all boundary p f p + +variable cut_inner equal 0.5 +variable k_n equal 100 +variable k_na equal 2 +variable c_n equal 0.1 +variable c_t equal 0.1 +variable mu equal 0.1 +variable delta_ua equal 0.5 + +pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 ${c_t} ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 ${mu} ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 0.1 ${delta_ua} ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 ${cut_inner} +pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 0.5 +pair_coeff * * ${k_n} ${k_na} +pair_coeff * * 100 ${k_na} +pair_coeff * * 100 2 + +comm_modify vel yes + +neighbor 0.5 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.001 + +#fix 1 all nve/body +#fix 1 all nvt/body temp $T $T 1.0 +fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 +fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 fixedpoint 0 0 0 + +fix 2 all enforce2d +fix 3 all wall/body/polygon 2000 50 50 yplane 0.0 48.0 + +#compute 1 all body/local id 1 2 3 +#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] + +thermo_style custom step ke pe etotal press +thermo 1000 + +#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 +#dump_modify 2 pad 6 + +run ${steps} +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.15685 + ghost atom cutoff = 6.15685 + binsize = 3.07843, bins = 16 16 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair body/rounded/polygon, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.773 | 4.773 | 4.773 Mbytes +Step KinEng PotEng TotEng Press + 0 0.484375 0.25 0.734375 0.0067274306 + 1000 0.51467204 0.00099202506 0.51566407 0.013452386 + 2000 0.55674899 0.0040762275 0.56082522 0.0034529066 + 3000 0.7546177 0.02259362 0.77721132 0.003650781 + 4000 0.72710218 0.10284108 0.82994326 0.0059629371 + 5000 0.57710119 0.069052154 0.64615335 0.00053937664 + 6000 0.53848104 0.041891152 0.58037219 0.0018693259 + 7000 0.61777485 0.033380825 0.65115568 0.0027584782 + 8000 0.47427732 0.059553658 0.53383098 0.017087698 + 9000 0.46820943 0.064379697 0.53258913 0.02325702 + 10000 0.46605511 0.02332689 0.489382 0.013699209 + 11000 0.57547516 0.090133398 0.66560855 0.0083913962 + 12000 0.465348 0.084853345 0.55020135 0.006231552 + 13000 0.55340889 0.07116165 0.62457054 0.030622563 + 14000 0.58866362 0.052281859 0.64094548 0.0079106838 + 15000 0.51757672 0.12255618 0.6401329 0.014005369 + 16000 0.42696011 0.086987541 0.51394765 -0.0017128649 + 17000 0.37612579 0.13054778 0.50667357 0.0046284992 + 18000 0.47659682 0.14670523 0.62330205 0.02206928 + 19000 0.47897909 0.15540332 0.63438241 0.02544138 + 20000 0.59377323 0.15357757 0.7473508 0.030262926 + 21000 0.52781204 0.22074491 0.74855695 -0.0022170167 + 22000 0.44843285 0.12779345 0.5762263 0.0097268482 + 23000 0.60400735 0.18098124 0.78498858 0.05778325 + 24000 0.58254338 0.1570243 0.73956769 0.022530491 + 25000 0.60524318 0.23660272 0.8418459 0.062530421 + 26000 0.45892702 0.34294121 0.80186823 0.038657393 + 27000 0.58418023 0.19551937 0.7796996 -0.0055396645 + 28000 0.45655369 0.26718934 0.72374303 0.006593108 + 29000 0.50277299 0.1747088 0.67748179 0.016059369 + 30000 0.38640717 0.1631573 0.54956447 0.036055723 + 31000 0.46944541 0.22076826 0.69021367 0.014334038 + 32000 0.53862858 0.26867594 0.80730452 0.057406282 + 33000 0.45666352 0.21796554 0.67462906 0.056555205 + 34000 0.51644038 0.21866786 0.73510824 0.015713 + 35000 0.50489584 0.1596236 0.66451945 0.040400644 + 36000 0.41723489 0.16227853 0.57951342 0.02863261 + 37000 0.481638 0.28830624 0.76994424 0.038381986 + 38000 0.6036094 0.33479287 0.93840227 0.0032059452 + 39000 0.47822122 0.18876355 0.66698476 0.029252649 + 40000 0.54949607 0.35011086 0.89960693 0.093909148 + 41000 0.54876522 0.27501735 0.82378257 -0.0084167014 + 42000 0.67801592 0.18102522 0.85904114 -0.0058395209 + 43000 0.54342066 0.34322081 0.88664146 0.12263806 + 44000 0.46672513 0.29749157 0.76421671 0.051073701 + 45000 0.4679867 0.25820875 0.72619545 0.069790993 + 46000 0.59598501 0.22285276 0.81883777 0.050578807 + 47000 0.48858341 0.29811577 0.78669917 0.080971431 + 48000 0.41238073 0.29362937 0.7060101 0.031893588 + 49000 0.61516435 0.33082609 0.94599044 -0.010710982 + 50000 0.57576635 0.37137185 0.94713819 0.062160249 + 51000 0.54614001 0.36960628 0.91574629 -0.0083424769 + 52000 0.42232354 0.25214442 0.67446796 0.028666126 + 53000 0.43025129 0.24479385 0.67504514 0.030342054 + 54000 0.54614922 0.29602426 0.84217348 0.083070642 + 55000 0.60719748 0.3577285 0.96492598 0.053799744 + 56000 0.47073149 0.31070429 0.78143579 0.083895368 + 57000 0.56861582 0.33249784 0.90111366 0.032324233 + 58000 0.75061035 0.33313728 1.0837476 0.031039937 + 59000 0.59473893 0.48870773 1.0834467 0.039503585 + 60000 0.55252481 0.38350562 0.93603043 0.0027643882 + 61000 0.45010855 0.43945065 0.8895592 0.028168222 + 62000 0.63942467 0.53372899 1.1731537 0.13790959 + 63000 0.69407873 0.37980402 1.0738828 0.035919608 + 64000 0.54898275 0.39910419 0.94808693 0.0015016851 + 65000 0.58229838 0.42300361 1.005302 0.089787193 + 66000 0.53443537 0.5597136 1.094149 -0.015781756 + 67000 0.59212426 0.56172146 1.1538457 0.030464683 + 68000 0.68164926 0.48724393 1.1688932 0.071465948 + 69000 0.59721737 0.49476309 1.0919805 0.07575647 + 70000 0.52314551 0.31950477 0.84265028 0.11206672 + 71000 0.53230509 0.53846575 1.0707708 0.0047204701 + 72000 0.71341933 0.4924749 1.2058942 0.116568 + 73000 0.70498496 0.54121008 1.246195 0.11210249 + 74000 0.54188682 0.61729607 1.1591829 0.044083048 + 75000 0.44073609 0.42072284 0.86145893 -0.041508511 + 76000 0.51225567 0.36848317 0.88073884 -0.028636748 + 77000 0.6517329 0.5503086 1.2020415 0.049605026 + 78000 0.60053898 0.52760266 1.1281416 0.094361256 + 79000 0.51560788 0.46563043 0.98123832 -0.03336136 + 80000 0.53357884 0.60743981 1.1410186 0.027259883 + 81000 0.6256228 0.40412923 1.029752 0.083274981 + 82000 0.6903519 0.69599412 1.386346 0.168747 + 83000 0.62621394 0.50082841 1.1270424 0.12294403 + 84000 0.5682146 0.73827702 1.3064916 0.085884707 + 85000 0.48179077 0.73669563 1.2184864 0.065002035 + 86000 0.61101399 0.80673836 1.4177523 0.037555163 + 87000 0.52278725 0.71608722 1.2388745 0.020943688 + 88000 0.53318823 0.50916748 1.0423557 -0.01946691 + 89000 0.56428713 0.56042234 1.1247095 0.040998134 + 90000 0.58720508 0.66023073 1.2474358 0.040313529 + 91000 0.61509407 0.86254343 1.4776375 0.15215034 + 92000 0.5640475 0.57694543 1.1409929 0.10238679 + 93000 0.60586378 0.67978456 1.2856483 -0.043948113 + 94000 0.75406595 0.74795347 1.5020194 0.015341415 + 95000 0.4974314 0.60192267 1.0993541 -0.018173218 + 96000 0.50048302 0.82845218 1.3289352 0.045394283 + 97000 0.65335222 0.6470855 1.3004377 0.011624967 + 98000 0.65693072 0.45222133 1.109152 0.13763684 + 99000 0.60573344 0.50284289 1.1085763 0.12853674 + 100000 0.50677068 0.58143063 1.0882013 0.11351254 +Loop time of 3.24642 on 4 procs for 100000 steps with 32 atoms + +Performance: 2661396.711 tau/day, 30803.203 timesteps/s +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.64148 | 0.70244 | 0.76391 | 6.5 | 21.64 +Neigh | 0.0049012 | 0.0050417 | 0.0052478 | 0.2 | 0.16 +Comm | 0.79447 | 0.88412 | 0.97443 | 8.1 | 27.23 +Output | 0.001776 | 0.0031438 | 0.0072262 | 4.2 | 0.10 +Modify | 1.325 | 1.3684 | 1.4049 | 2.4 | 42.15 +Other | | 0.2833 | | | 8.73 + +Nlocal: 8 ave 9 max 7 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 14 ave 15 max 13 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 13.25 ave 16 max 11 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 53 +Ave neighs/atom = 1.65625 +Neighbor list builds = 2654 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/body/log.9Jul18.body.pour3d.g++.1 b/examples/body/log.9Jul18.body.pour3d.g++.1 deleted file mode 100644 index 213dd2e18fa9959a87ca922760e53508cace973d..0000000000000000000000000000000000000000 --- a/examples/body/log.9Jul18.body.pour3d.g++.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (29 Jun 2018) -# pouring 3d rounded polyhedron bodies - -variable steps index 6000 - -units lj -boundary p p fm -comm_modify vel yes - -atom_style body rounded/polyhedron 1 8 -atom_modify map array - -region reg block 0 50 0 50 0 50 units box -create_box 4 reg -Created orthogonal box = (0 0 0) to (50 50 50) - 1 by 1 by 1 MPI processor grid - -variable cut_inner equal 0.5 -variable k_n equal 100 -variable k_na equal 5 -variable c_n equal 20 -variable c_t equal 5 -variable mu equal 0 -variable A_ua equal 1 - -pair_style body/rounded/polyhedron ${c_n} ${c_t} ${mu} ${A_ua} ${cut_inner} -pair_style body/rounded/polyhedron 20 ${c_t} ${mu} ${A_ua} ${cut_inner} -pair_style body/rounded/polyhedron 20 5 ${mu} ${A_ua} ${cut_inner} -pair_style body/rounded/polyhedron 20 5 0 ${A_ua} ${cut_inner} -pair_style body/rounded/polyhedron 20 5 0 1 ${cut_inner} -pair_style body/rounded/polyhedron 20 5 0 1 0.5 -pair_coeff * * ${k_n} ${k_na} -pair_coeff * * 100 ${k_na} -pair_coeff * * 100 5 - -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.001 - -fix 1 all nve/body -fix 2 all gravity 1.0 spherical 0.0 -180.0 - -molecule object molecule.cube molecule.tetra toff 1 molecule.rod3d toff 2 molecule.point3d toff 3 -Read molecule object: - 1 atoms with max type 1 - 0 bonds with max type 0 - 0 angles with max type 0 - 0 dihedrals with max type 0 - 0 impropers with max type 0 -Read molecule object: - 1 atoms with max type 2 - 0 bonds with max type 0 - 0 angles with max type 0 - 0 dihedrals with max type 0 - 0 impropers with max type 0 -Read molecule object: - 1 atoms with max type 3 - 0 bonds with max type 0 - 0 angles with max type 0 - 0 dihedrals with max type 0 - 0 impropers with max type 0 -Read molecule object: - 1 atoms with max type 4 - 0 bonds with max type 0 - 0 angles with max type 0 - 0 dihedrals with max type 0 - 0 impropers with max type 0 - -region slab block 5 45 5 45 25 35 units box -fix ins all pour 500 0 4767548 vol 0.4 10 region slab mol object molfrac 0.25 0.25 0.25 0.25 -Particle insertion: 134 every 4472 steps, 500 by step 13417 - -fix 4 all wall/body/polyhedron 2000 50 50 zplane 0.0 NULL - -#compute 1 all body/local type 1 2 3 -#dump 1 all local 1000 dump.polyhedron index c_1[1] c_1[2] c_1[3] c_1[4] -#dump 10 all custom 1000 tmp.dump id type x y z radius - -thermo_style custom step atoms ke pe etotal press - -thermo 1000 - -#dump 2 all image 500 image.*.jpg type type # zoom 1.5 adiam 1.5 body type 0 0 view 75 15 -#dump_modify 2 pad 6 - -run ${steps} -run 6000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 5 - ghost atom cutoff = 5 - binsize = 2.5, bins = 20 20 20 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair body/rounded/polyhedron, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 0.5065 | 0.5065 | 0.5065 Mbytes -Step Atoms KinEng PotEng TotEng Press - 0 0 -0 0 0 0 - 1000 134 -0 0.00083010524 0.00083010524 -2.1515152e-06 - 2000 134 -0 -0.00069962476 -0.00069962476 -1.4170663e-08 - 3000 134 -0 -0.00069962687 -0.00069962687 -4.1478181e-11 - 4000 134 -0 -0.00069962687 -0.00069962687 -1.2141026e-13 - 5000 268 -0 0.014969705 0.014969705 3.0797164e-05 - 6000 268 -0 0.042467887 0.042467887 0.00056148005 -Loop time of 0.634737 on 1 procs for 6000 steps with 268 atoms - -Performance: 816716.196 tau/day, 9452.734 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41391 | 0.41391 | 0.41391 | 0.0 | 65.21 -Neigh | 0.010547 | 0.010547 | 0.010547 | 0.0 | 1.66 -Comm | 0.0030921 | 0.0030921 | 0.0030921 | 0.0 | 0.49 -Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 -Modify | 0.19736 | 0.19736 | 0.19736 | 0.0 | 31.09 -Other | | 0.009719 | | | 1.53 - -Nlocal: 268 ave 268 max 268 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3 ave 3 max 3 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 68 ave 68 max 68 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 68 -Ave neighs/atom = 0.253731 -Neighbor list builds = 168 -Dangerous builds = 0 - - -Total wall time: 0:00:00 diff --git a/examples/body/log.9Jul18.body.squares.g++.1 b/examples/body/log.9Jul18.body.squares.g++.1 deleted file mode 100644 index 7b539797bd6d399ade37eeb28d580447c8721d9e..0000000000000000000000000000000000000000 --- a/examples/body/log.9Jul18.body.squares.g++.1 +++ /dev/null @@ -1,221 +0,0 @@ -LAMMPS (29 Jun 2018) -# 2d rounded polygon bodies - -variable r index 4 -variable steps index 100000 -variable T index 0.5 -variable P index 0.1 -variable seed index 980411 - -units lj -dimension 2 - -atom_style body rounded/polygon 1 6 -atom_modify map array -read_data data.squares - orthogonal box = (0 0 -0.5) to (12 12 0.5) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2 atoms - 2 bodies - -replicate $r $r 1 -replicate 4 $r 1 -replicate 4 4 1 - orthogonal box = (0 0 -0.5) to (48 48 0.5) - 1 by 1 by 1 MPI processor grid - 32 atoms - Time spent = 0.00020504 secs - -velocity all create $T ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 980411 dist gaussian mom yes rot yes - -variable cut_inner equal 0.5 -variable k_n equal 100 -variable k_na equal 2 -variable c_n equal 1 -variable c_t equal 1 -variable mu equal 0.1 -variable delta_ua equal 0.5 - -pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 1 ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 1 0.1 ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 1 0.1 0.5 ${cut_inner} -pair_style body/rounded/polygon 1 1 0.1 0.5 0.5 -pair_coeff * * ${k_n} ${k_na} -pair_coeff * * 100 ${k_na} -pair_coeff * * 100 2 - -comm_modify vel yes - -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.001 - -#fix 1 all nve/body -#fix 1 all nvt/body temp $T $T 1.0 -fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 0.1 1.0 couple xy fixedpoint 0 0 0 - -fix 2 all enforce2d - -#compute 1 all body/local id 1 2 3 -#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] - -thermo_style custom step ke pe etotal press -thermo 1000 - -#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 -#dump_modify 2 pad 6 - -run ${steps} -run 100000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.15685 - ghost atom cutoff = 6.15685 - binsize = 3.07843, bins = 16 16 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair body/rounded/polygon, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.781 | 4.781 | 4.781 Mbytes -Step KinEng PotEng TotEng Press - 0 0.484375 0.25 0.734375 0.0067274306 - 1000 0.39423376 0.0017918048 0.39602557 0.0021941612 - 2000 0.42284177 0.01346585 0.43630762 0.0029377883 - 3000 0.58154405 0.011321689 0.59286574 0.003667871 - 4000 0.73518304 0.034603175 0.76978621 0.0018689207 - 5000 0.84367476 0.025292163 0.86896692 0.0089161373 - 6000 0.70803236 0.0085631016 0.71659546 0.0045552895 - 7000 0.56206452 0.10453031 0.66659483 0.010255161 - 8000 0.64538994 0.088817673 0.73420761 0.0037633655 - 9000 0.90540819 0.063696004 0.96910419 0.0077673359 - 10000 0.68632042 0.093265016 0.77958544 0.0057864838 - 11000 0.59118074 0.025654748 0.61683549 0.012518759 - 12000 0.67522767 0.038176401 0.71340407 0.01741153 - 13000 0.7644843 0.10429844 0.86878274 0.013161339 - 14000 0.56152694 0.067836655 0.62936359 0.016852121 - 15000 0.41895506 0.019513348 0.43846841 0.015225695 - 16000 0.55799421 0.1564559 0.71445011 0.011703561 - 17000 0.59391964 0.034450221 0.62836986 0.026215002 - 18000 0.75911858 0.030885726 0.7900043 0.018396366 - 19000 0.64417995 0.12110912 0.76528907 0.010247952 - 20000 0.57751435 0.16965651 0.74717086 0.023392323 - 21000 0.7613368 0.13405354 0.89539034 0.021498982 - 22000 0.57676692 0.18011879 0.75688571 0.024469161 - 23000 0.54043723 0.11842026 0.65885749 0.019799067 - 24000 0.62276061 0.038967924 0.66172853 0.019080086 - 25000 0.53157536 0.11651937 0.64809473 0.017019298 - 26000 0.72213293 0.039012448 0.76114538 0.015434904 - 27000 0.62157832 0.13697494 0.75855326 0.028711011 - 28000 0.41323738 0.16301101 0.57624839 0.041792632 - 29000 0.45774328 0.17569066 0.63343394 0.019975231 - 30000 0.78901796 0.099791386 0.88880934 0.024116947 - 31000 0.85205397 0.11977547 0.97182945 0.026667489 - 32000 0.37137095 0.1232622 0.49463315 0.00087637364 - 33000 0.26860871 0.26056381 0.52917252 0.036110517 - 34000 0.3018636 0.21336905 0.51523265 0.040315549 - 35000 0.39915129 0.28245957 0.68161085 0.034876856 - 36000 0.25761236 0.2352705 0.49288286 0.022772767 - 37000 0.1071233 0.31692858 0.42405188 0.017994666 - 38000 0.083729577 0.28473145 0.36846103 -0.0045370431 - 39000 0.070355565 0.26682083 0.33717639 0.017921556 - 40000 0.075894079 0.20077896 0.27667304 0.014873186 - 41000 0.05891028 0.15989064 0.21880092 0.025547873 - 42000 0.1225107 0.16583605 0.28834675 0.038842785 - 43000 0.17049189 0.14323991 0.3137318 0.029550161 - 44000 0.26823939 0.15208257 0.42032196 0.028113612 - 45000 0.10172203 0.1729706 0.27469264 -0.013769913 - 46000 0.14841355 0.19085074 0.33926429 -0.00073741985 - 47000 0.27654927 0.19097937 0.46752864 0.04021431 - 48000 0.53432331 0.080769923 0.61509323 0.029932845 - 49000 0.69111634 0.13064951 0.82176585 0.028985406 - 50000 0.24520806 0.18317453 0.42838258 0.05179746 - 51000 0.23541368 0.14281364 0.37822732 0.071884238 - 52000 0.25464996 0.095730242 0.3503802 0.034488204 - 53000 0.53677633 0.1058745 0.64265084 0.059932498 - 54000 0.32970921 0.27979128 0.60950049 0.062869716 - 55000 0.49094054 0.096735015 0.58767556 0.04728005 - 56000 0.54398249 0.2216472 0.76562969 0.056712022 - 57000 0.60869068 0.2338422 0.84253288 0.077143302 - 58000 0.72175509 0.18687368 0.90862877 0.019357656 - 59000 0.79442757 0.092502981 0.88693055 0.066882632 - 60000 0.6810555 0.077699385 0.75875488 0.095975173 - 61000 0.63178834 0.05071143 0.68249977 0.043586668 - 62000 0.76589344 0.044615704 0.81050914 0.085718411 - 63000 0.84815889 0.030527848 0.87868674 0.053072795 - 64000 0.7309043 0.051938637 0.78284294 0.058887766 - 65000 0.62498816 0.034474465 0.65946262 0.068446407 - 66000 0.69817494 0.068546004 0.76672094 0.062634433 - 67000 0.86444275 0.010184259 0.87462701 0.073635055 - 68000 0.77820319 0.0079319524 0.78613515 0.090330925 - 69000 0.56938919 0.0092629332 0.57865213 0.061838729 - 70000 0.61870712 0.010047381 0.6287545 0.066501338 - 71000 0.71651803 0.0088366199 0.72535465 0.079136316 - 72000 0.76278925 0.008828151 0.77161741 0.063672771 - 73000 0.75447428 0.0083985526 0.76287283 0.078256913 - 74000 0.66185251 0.0091910052 0.67104351 0.069840511 - 75000 0.58458829 0.0097671568 0.59435544 0.076123422 - 76000 0.7487564 0.0100022 0.7587586 0.076171741 - 77000 0.89505465 0.009250681 0.90430533 0.074921699 - 78000 0.73738164 0.0092029279 0.74658457 0.078835344 - 79000 0.65735281 0.010099528 0.66745233 0.077940627 - 80000 0.70247542 0.010306464 0.71278189 0.079560093 - 81000 0.74839505 0.010199092 0.75859415 0.080835104 - 82000 0.75193767 0.010274058 0.76221173 0.081086684 - 83000 0.71392598 0.010495573 0.72442156 0.082746145 - 84000 0.58498928 0.011027388 0.59601667 0.08356465 - 85000 0.59022869 0.011729474 0.60195817 0.084519397 - 86000 0.81753578 0.011208964 0.82874475 0.085490261 - 87000 0.83480682 0.010542579 0.8453494 0.086268527 - 88000 0.67322538 0.011170734 0.68439611 0.08751623 - 89000 0.62637389 0.012033316 0.6384072 0.088548094 - 90000 0.92828557 0.011750388 0.94003596 0.089199823 - 91000 0.96072564 0.010324509 0.97105015 0.090204803 - 92000 0.72105071 0.011484152 0.73253486 0.09140819 - 93000 0.65762527 0.012558219 0.67018349 0.092453474 - 94000 0.73991591 0.01261909 0.752535 0.093373477 - 95000 0.91791653 0.011980455 0.92989699 0.094182136 - 96000 0.76562561 0.011807085 0.7774327 0.095323684 - 97000 0.57292104 0.013610205 0.58653124 0.096505977 - 98000 0.68141076 0.013863204 0.69527396 0.097380069 - 99000 0.82390969 0.013002341 0.83691203 0.098235926 - 100000 0.77639728 0.012989342 0.78938662 0.099274147 -Loop time of 3.88899 on 1 procs for 100000 steps with 32 atoms - -Performance: 2221655.884 tau/day, 25713.610 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.056 | 3.056 | 3.056 | 0.0 | 78.58 -Neigh | 0.0051048 | 0.0051048 | 0.0051048 | 0.0 | 0.13 -Comm | 0.091444 | 0.091444 | 0.091444 | 0.0 | 2.35 -Output | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.03 -Modify | 0.69909 | 0.69909 | 0.69909 | 0.0 | 17.98 -Other | | 0.03616 | | | 0.93 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 21 ave 21 max 21 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 57 ave 57 max 57 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 57 -Ave neighs/atom = 1.78125 -Neighbor list builds = 1445 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/body/log.9Jul18.body.squares.g++.4 b/examples/body/log.9Jul18.body.squares.g++.4 deleted file mode 100644 index 56d7734b7ba2a1919c1581799bb2eb83660aa4c9..0000000000000000000000000000000000000000 --- a/examples/body/log.9Jul18.body.squares.g++.4 +++ /dev/null @@ -1,221 +0,0 @@ -LAMMPS (29 Jun 2018) -# 2d rounded polygon bodies - -variable r index 4 -variable steps index 100000 -variable T index 0.5 -variable P index 0.1 -variable seed index 980411 - -units lj -dimension 2 - -atom_style body rounded/polygon 1 6 -atom_modify map array -read_data data.squares - orthogonal box = (0 0 -0.5) to (12 12 0.5) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 2 atoms - 2 bodies - -replicate $r $r 1 -replicate 4 $r 1 -replicate 4 4 1 - orthogonal box = (0 0 -0.5) to (48 48 0.5) - 2 by 2 by 1 MPI processor grid - 32 atoms - Time spent = 0.000324011 secs - -velocity all create $T ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 980411 dist gaussian mom yes rot yes - -variable cut_inner equal 0.5 -variable k_n equal 100 -variable k_na equal 2 -variable c_n equal 1 -variable c_t equal 1 -variable mu equal 0.1 -variable delta_ua equal 0.5 - -pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 1 ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 1 0.1 ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 1 1 0.1 0.5 ${cut_inner} -pair_style body/rounded/polygon 1 1 0.1 0.5 0.5 -pair_coeff * * ${k_n} ${k_na} -pair_coeff * * 100 ${k_na} -pair_coeff * * 100 2 - -comm_modify vel yes - -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.001 - -#fix 1 all nve/body -#fix 1 all nvt/body temp $T $T 1.0 -fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 $P 1.0 couple xy fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 y 0.001 0.1 1.0 couple xy fixedpoint 0 0 0 - -fix 2 all enforce2d - -#compute 1 all body/local id 1 2 3 -#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] - -thermo_style custom step ke pe etotal press -thermo 1000 - -#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 -#dump_modify 2 pad 6 - -run ${steps} -run 100000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.15685 - ghost atom cutoff = 6.15685 - binsize = 3.07843, bins = 16 16 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair body/rounded/polygon, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.774 | 4.774 | 4.774 Mbytes -Step KinEng PotEng TotEng Press - 0 0.484375 0.25 0.734375 0.0067274306 - 1000 0.39423376 0.0017918048 0.39602557 0.0021941612 - 2000 0.42284177 0.01346585 0.43630762 0.0029377883 - 3000 0.58154405 0.011321689 0.59286574 0.003667871 - 4000 0.73518304 0.034603175 0.76978621 0.0018689207 - 5000 0.84367476 0.025292163 0.86896692 0.0089161373 - 6000 0.70803236 0.0085631016 0.71659546 0.0045552895 - 7000 0.56206452 0.10453031 0.66659483 0.010255161 - 8000 0.64538994 0.088817673 0.73420761 0.0037633655 - 9000 0.90540819 0.063696004 0.96910419 0.0077673359 - 10000 0.68632042 0.093265016 0.77958544 0.0057864837 - 11000 0.59118074 0.025654748 0.61683549 0.012518759 - 12000 0.67522767 0.038176401 0.71340407 0.01741153 - 13000 0.7644843 0.10429844 0.86878274 0.013161339 - 14000 0.56152694 0.067836656 0.6293636 0.016852113 - 15000 0.41895505 0.019513353 0.43846841 0.015225696 - 16000 0.55799443 0.15645637 0.7144508 0.011703646 - 17000 0.59385248 0.03451986 0.62837234 0.025482966 - 18000 0.75902169 0.031103586 0.79012527 0.018263354 - 19000 0.64266826 0.12535314 0.76802141 0.014884119 - 20000 0.57836261 0.16581188 0.74417449 0.024667165 - 21000 0.78281936 0.11877527 0.90159464 -0.0090089213 - 22000 0.5312006 0.13300874 0.66420934 0.025797278 - 23000 0.56458861 0.084369128 0.64895774 0.024630917 - 24000 0.65126875 0.06122992 0.71249867 0.034377198 - 25000 0.55173441 0.15694886 0.70868327 0.021634086 - 26000 0.59121615 0.17071182 0.76192797 0.024758366 - 27000 0.6394843 0.17442949 0.81391378 0.034919937 - 28000 0.31144221 0.41243036 0.72387256 0.074115225 - 29000 0.13516917 0.3075419 0.44271107 0.023861298 - 30000 0.14094934 0.24407203 0.38502137 0.037030438 - 31000 0.26313749 0.087395422 0.35053291 0.042347005 - 32000 0.51602457 0.063012079 0.57903664 0.018550299 - 33000 0.55628829 0.200213 0.75650129 0.026507686 - 34000 0.97399408 0.082504517 1.0564986 0.037889878 - 35000 0.64710533 0.17662002 0.82372535 0.058295508 - 36000 0.45769083 0.08241194 0.54010277 0.014957415 - 37000 0.72850105 0.053874061 0.78237512 0.037194593 - 38000 0.44177995 0.28939498 0.73117493 0.045194029 - 39000 0.46828451 0.077630686 0.54591519 0.089849009 - 40000 0.46786451 0.092828423 0.56069294 0.028042052 - 41000 0.71861856 0.097085715 0.81570427 0.036473296 - 42000 0.74121021 0.10553127 0.84674148 0.054058843 - 43000 0.62945489 0.12770673 0.75716161 0.047267994 - 44000 0.49900638 0.085150056 0.58415644 0.054798793 - 45000 0.70199572 0.063415877 0.7654116 0.038363546 - 46000 0.49513142 0.10649384 0.60162526 0.059392561 - 47000 0.3858898 0.079458749 0.46534855 0.051825764 - 48000 0.62585854 0.028585902 0.65444444 0.054074424 - 49000 0.65934482 0.51865062 1.1779954 -0.035272836 - 50000 0.5420438 0.082056756 0.62410056 0.031187494 - 51000 0.36685223 0.14224019 0.50909241 0.073790397 - 52000 0.19044627 0.15368389 0.34413016 0.059034266 - 53000 0.26847678 0.075693324 0.3441701 0.032276915 - 54000 0.3593711 0.19034549 0.54971659 0.070827883 - 55000 0.21659198 0.1929074 0.40949939 0.035916364 - 56000 0.28242715 0.12313241 0.40555956 0.062083926 - 57000 0.34067475 0.14711992 0.48779467 0.059321458 - 58000 0.4842796 0.16143425 0.64571385 0.059048247 - 59000 0.84438871 0.076546849 0.92093556 0.048046901 - 60000 0.92794849 0.054331626 0.98228012 0.058392272 - 61000 0.6916736 0.076168342 0.76784194 0.058654987 - 62000 0.63317965 0.094506389 0.72768604 0.061044719 - 63000 0.63317266 0.038785593 0.67195825 0.097236147 - 64000 0.81696668 0.121811 0.93877769 0.064935373 - 65000 0.82644758 0.25188344 1.078331 0.093352359 - 66000 0.64975019 0.17930857 0.82905876 0.058805254 - 67000 0.63487678 0.16877059 0.80364737 0.070254696 - 68000 0.79140717 0.11631004 0.9077172 0.064646394 - 69000 0.85687272 0.057835331 0.91470805 0.071057291 - 70000 0.67785976 0.040686768 0.71854653 0.074687222 - 71000 0.60594577 0.032193155 0.63813893 0.069349268 - 72000 0.77586745 0.024068533 0.79993598 0.083394193 - 73000 0.88877625 0.025746326 0.91452258 0.081511105 - 74000 0.73507888 0.036574786 0.77165367 0.075360233 - 75000 0.68787782 0.042098622 0.72997644 0.068651098 - 76000 0.72515745 0.04360868 0.76876613 0.069594624 - 77000 0.77580944 0.041826702 0.81763614 0.071937144 - 78000 0.76640394 0.039285046 0.80568899 0.074274921 - 79000 0.62504309 0.039593585 0.66463667 0.076443295 - 80000 0.60001642 0.043468215 0.64348464 0.094547719 - 81000 0.82175037 0.045608873 0.86735924 0.080186295 - 82000 0.85783276 0.042692576 0.90052534 0.081576548 - 83000 0.71367707 0.042172193 0.75584926 0.08256625 - 84000 0.68532406 0.044724759 0.73004882 0.083672013 - 85000 0.72576789 0.046982462 0.77275035 0.084789331 - 86000 0.75597701 0.04765086 0.80362787 0.085758056 - 87000 0.74190598 0.047629096 0.78953507 0.086679976 - 88000 0.60967704 0.049906172 0.65958321 0.085526191 - 89000 0.54490288 0.054768238 0.59967112 0.090604027 - 90000 0.75398341 0.057153453 0.81113686 0.091900858 - 91000 0.84577472 0.052753512 0.89852823 0.091913909 - 92000 0.7176235 0.050677427 0.76830093 0.092032507 - 93000 0.61699446 0.054097013 0.67109147 0.092071275 - 94000 0.76330752 0.057398618 0.82070614 0.092435043 - 95000 0.98754458 0.053801311 1.0413459 0.093526707 - 96000 0.7405897 0.052135628 0.79272533 0.095011929 - 97000 0.65587599 0.057011962 0.71288795 0.096692123 - 98000 0.72345634 0.060700171 0.78415651 0.097510345 - 99000 0.88283624 0.061795247 0.94463149 0.09799633 - 100000 0.86303812 0.058912988 0.92195111 0.09892993 -Loop time of 2.80074 on 4 procs for 100000 steps with 32 atoms - -Performance: 3084895.573 tau/day, 35704.810 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.81169 | 0.89466 | 0.97669 | 8.4 | 31.94 -Neigh | 0.0017524 | 0.0018129 | 0.0018773 | 0.1 | 0.06 -Comm | 0.91307 | 0.99193 | 1.0691 | 7.3 | 35.42 -Output | 0.00076914 | 0.00093722 | 0.0013936 | 0.0 | 0.03 -Modify | 0.75335 | 0.75779 | 0.76346 | 0.4 | 27.06 -Other | | 0.1536 | | | 5.48 - -Nlocal: 8 ave 10 max 4 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 17.25 ave 19 max 15 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 13.5 ave 21 max 5 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 54 -Ave neighs/atom = 1.6875 -Neighbor list builds = 1443 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/body/log.9Jul18.body.wall2d.g++.1 b/examples/body/log.9Jul18.body.wall2d.g++.1 deleted file mode 100644 index f22c3663802a487158fffc74c13931f9d83a9416..0000000000000000000000000000000000000000 --- a/examples/body/log.9Jul18.body.wall2d.g++.1 +++ /dev/null @@ -1,223 +0,0 @@ -LAMMPS (29 Jun 2018) -# 2d rounded polygon bodies - -variable r index 4 -variable steps index 100000 -variable T index 0.5 -variable P index 0.1 -variable seed index 980411 - -units lj -dimension 2 - -atom_style body rounded/polygon 1 6 -atom_modify map array -read_data data.squares - orthogonal box = (0 0 -0.5) to (12 12 0.5) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2 atoms - 2 bodies - -replicate $r $r 1 -replicate 4 $r 1 -replicate 4 4 1 - orthogonal box = (0 0 -0.5) to (48 48 0.5) - 1 by 1 by 1 MPI processor grid - 32 atoms - Time spent = 0.00029707 secs - -velocity all create $T ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 980411 dist gaussian mom yes rot yes - -change_box all boundary p f p - -variable cut_inner equal 0.5 -variable k_n equal 100 -variable k_na equal 2 -variable c_n equal 0.1 -variable c_t equal 0.1 -variable mu equal 0.1 -variable delta_ua equal 0.5 - -pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 0.1 ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 0.5 -pair_coeff * * ${k_n} ${k_na} -pair_coeff * * 100 ${k_na} -pair_coeff * * 100 2 - -comm_modify vel yes - -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.001 - -#fix 1 all nve/body -#fix 1 all nvt/body temp $T $T 1.0 -fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 fixedpoint 0 0 0 - -fix 2 all enforce2d -fix 3 all wall/body/polygon 2000 50 50 yplane 0.0 48.0 - -#compute 1 all body/local id 1 2 3 -#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] - -thermo_style custom step ke pe etotal press -thermo 1000 - -#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 -#dump_modify 2 pad 6 - -run ${steps} -run 100000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.15685 - ghost atom cutoff = 6.15685 - binsize = 3.07843, bins = 16 16 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair body/rounded/polygon, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.771 | 4.771 | 4.771 Mbytes -Step KinEng PotEng TotEng Press - 0 0.484375 0.25 0.734375 0.0067274306 - 1000 0.49241101 0.0031318767 0.49554289 0.017768281 - 2000 0.56118632 0.0026068888 0.56379321 0.003410416 - 3000 0.75565115 0.025578366 0.78122951 0.0071862988 - 4000 0.72298647 0.093150646 0.81613712 0.003190158 - 5000 0.51684166 0.049164868 0.56600653 0.0096960168 - 6000 0.56627905 0.048132853 0.6144119 0.020733586 - 7000 0.58122129 0.018223718 0.59944501 0.0038160759 - 8000 0.64297977 0.025934821 0.66891459 0.0041091784 - 9000 0.41748404 0.0077890042 0.42527305 0.0039270065 - 10000 0.35738377 0.078487805 0.43587158 3.9079782e-05 - 11000 0.41529308 0.13619284 0.55148592 -0.0067482285 - 12000 0.43274718 0.071315497 0.50406268 0.007006378 - 13000 0.4748331 0.069904647 0.54473775 0.0010384372 - 14000 0.6287791 0.12721033 0.75598943 0.0047792448 - 15000 0.4692413 0.12344005 0.59268136 0.018033616 - 16000 0.43157074 0.14306789 0.57463862 0.042356676 - 17000 0.53085999 0.22126296 0.75212294 0.027509646 - 18000 0.52688968 0.13225282 0.6591425 0.0021558013 - 19000 0.55032328 0.12513047 0.67545375 0.025036251 - 20000 0.48465097 0.1431055 0.62775647 0.017193781 - 21000 0.53166734 0.21928574 0.75095307 0.011564317 - 22000 0.62177353 0.09296159 0.71473512 0.017660922 - 23000 0.6972939 0.12434123 0.82163514 0.024432327 - 24000 0.42767372 0.22152311 0.64919684 -0.013712449 - 25000 0.4816037 0.19272865 0.67433236 0.052386055 - 26000 0.72642579 0.19697046 0.92339625 0.020407694 - 27000 0.39649144 0.15058326 0.5470747 0.023705766 - 28000 0.44896324 0.18500106 0.6339643 -0.0089410286 - 29000 0.5565759 0.11085772 0.66743362 0.048437166 - 30000 0.58173584 0.21773281 0.79946865 0.0057357773 - 31000 0.49199415 0.23601982 0.72801397 0.046744152 - 32000 0.55665496 0.20542161 0.76207658 -0.0038756805 - 33000 0.62730739 0.24460524 0.87191263 0.045330682 - 34000 0.58107044 0.16395278 0.74502322 -0.0049496051 - 35000 0.56838849 0.21842922 0.78681771 0.0062086036 - 36000 0.45910273 0.28464172 0.74374445 -0.011700747 - 37000 0.37092037 0.27646862 0.647389 0.022305679 - 38000 0.7278047 0.30674438 1.0345491 0.07698342 - 39000 0.5132923 0.27395066 0.78724295 0.026898634 - 40000 0.62348649 0.24424644 0.86773293 0.039403899 - 41000 0.3658401 0.15512326 0.52096337 0.022559003 - 42000 0.4912253 0.35712978 0.84835508 -0.010336341 - 43000 0.70225957 0.36314638 1.0654059 0.004148866 - 44000 0.56958157 0.25488927 0.82447084 0.067537066 - 45000 0.45854352 0.30149439 0.76003791 -0.017002401 - 46000 0.62787247 0.34567995 0.97355242 0.11894801 - 47000 0.61348914 0.29378625 0.90727539 0.067873976 - 48000 0.71301829 0.34135284 1.0543711 0.021077736 - 49000 0.53520804 0.30593196 0.84113999 0.0059257647 - 50000 0.44966403 0.35370793 0.80337195 0.0020395669 - 51000 0.5236113 0.32296924 0.84658054 -0.051011506 - 52000 0.53905573 0.351771 0.89082672 0.013720106 - 53000 0.55978158 0.41293947 0.97272106 0.068558589 - 54000 0.52170459 0.2718066 0.7935112 0.0093138985 - 55000 0.61078876 0.43353897 1.0443277 0.045377392 - 56000 0.51300655 0.33182278 0.84482933 -0.018418487 - 57000 0.54882822 0.38380093 0.93262915 0.10249946 - 58000 0.72106212 0.45361279 1.1746749 0.030313481 - 59000 0.55871447 0.63823029 1.1969448 0.019079703 - 60000 0.49395192 0.58283102 1.0767829 0.0179349 - 61000 0.45991079 0.62540573 1.0853165 0.074398804 - 62000 0.4655788 0.60862262 1.0742014 0.11472976 - 63000 0.55634524 0.63069255 1.1870378 -0.0025676135 - 64000 0.57688903 0.45435264 1.0312417 0.0083813852 - 65000 0.57168922 0.42217005 0.99385927 0.044931269 - 66000 0.6206044 0.46727538 1.0878798 0.019686229 - 67000 0.61037155 0.41840109 1.0287726 0.0195109 - 68000 0.63848598 0.41305347 1.0515395 0.072940144 - 69000 0.49244916 0.3834095 0.87585866 0.07963677 - 70000 0.41847062 0.51907975 0.93755037 0.18447904 - 71000 0.45198986 0.52973709 0.98172695 0.078419371 - 72000 0.47064262 0.37808165 0.84872427 -0.00046308054 - 73000 0.6690143 0.37549359 1.0445079 0.061208432 - 74000 0.60444955 0.33779636 0.94224592 -0.068840321 - 75000 0.61762382 0.3916421 1.0092659 0.16253292 - 76000 0.63657961 0.50277989 1.1393595 0.013857508 - 77000 0.52524028 0.43597896 0.96121924 -0.03296482 - 78000 0.43803533 0.33172284 0.76975817 0.078763029 - 79000 0.67156089 0.55272177 1.2242827 0.080822223 - 80000 0.68678238 0.46061627 1.1473987 0.0027036992 - 81000 0.64956678 0.44959229 1.0991591 0.11201483 - 82000 0.51060477 0.43508342 0.9456882 0.028000608 - 83000 0.59550548 0.69026083 1.2857663 -0.0015809004 - 84000 0.64222145 0.38768816 1.0299096 0.014153173 - 85000 0.7661229 0.43445261 1.2005755 0.048034534 - 86000 0.60025257 0.53027929 1.1305319 0.0056865157 - 87000 0.46220939 0.47470035 0.93690974 0.075311946 - 88000 0.54123847 0.62899839 1.1702369 0.13260162 - 89000 0.61212272 0.6114241 1.2235468 0.033284822 - 90000 0.63924773 0.6916249 1.3308726 0.045088296 - 91000 0.49316865 0.51037033 1.003539 0.023203598 - 92000 0.57572123 0.43496319 1.0106844 0.297092 - 93000 0.65187559 0.56815972 1.2200353 0.1538215 - 94000 0.64107331 0.58948521 1.2305585 0.031117778 - 95000 0.64584158 0.6364688 1.2823104 0.096154676 - 96000 0.60509093 0.601487 1.2065779 0.03457172 - 97000 0.68837218 0.77974186 1.468114 0.17801164 - 98000 0.62725266 0.64137144 1.2686241 0.17449001 - 99000 0.46861221 0.67000291 1.1386151 0.2429588 - 100000 0.5879119 0.7140612 1.3019731 0.064634257 -Loop time of 2.50594 on 1 procs for 100000 steps with 32 atoms - -Performance: 3447804.126 tau/day, 39905.140 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.5639 | 1.5639 | 1.5639 | 0.0 | 62.41 -Neigh | 0.0086911 | 0.0086911 | 0.0086911 | 0.0 | 0.35 -Comm | 0.058926 | 0.058926 | 0.058926 | 0.0 | 2.35 -Output | 0.0012379 | 0.0012379 | 0.0012379 | 0.0 | 0.05 -Modify | 0.83537 | 0.83537 | 0.83537 | 0.0 | 33.34 -Other | | 0.03781 | | | 1.51 - -Nlocal: 32 ave 32 max 32 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 20 ave 20 max 20 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 57 ave 57 max 57 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 57 -Ave neighs/atom = 1.78125 -Neighbor list builds = 2705 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/body/log.9Jul18.body.wall2d.g++.4 b/examples/body/log.9Jul18.body.wall2d.g++.4 deleted file mode 100644 index 7239fd4dcd4fc6a55886d0bfd11a401ab3e97f23..0000000000000000000000000000000000000000 --- a/examples/body/log.9Jul18.body.wall2d.g++.4 +++ /dev/null @@ -1,223 +0,0 @@ -LAMMPS (29 Jun 2018) -# 2d rounded polygon bodies - -variable r index 4 -variable steps index 100000 -variable T index 0.5 -variable P index 0.1 -variable seed index 980411 - -units lj -dimension 2 - -atom_style body rounded/polygon 1 6 -atom_modify map array -read_data data.squares - orthogonal box = (0 0 -0.5) to (12 12 0.5) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 2 atoms - 2 bodies - -replicate $r $r 1 -replicate 4 $r 1 -replicate 4 4 1 - orthogonal box = (0 0 -0.5) to (48 48 0.5) - 2 by 2 by 1 MPI processor grid - 32 atoms - Time spent = 0.000386 secs - -velocity all create $T ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 ${seed} dist gaussian mom yes rot yes -velocity all create 0.5 980411 dist gaussian mom yes rot yes - -change_box all boundary p f p - -variable cut_inner equal 0.5 -variable k_n equal 100 -variable k_na equal 2 -variable c_n equal 0.1 -variable c_t equal 0.1 -variable mu equal 0.1 -variable delta_ua equal 0.5 - -pair_style body/rounded/polygon ${c_n} ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 ${c_t} ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 ${mu} ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 0.1 ${delta_ua} ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 ${cut_inner} -pair_style body/rounded/polygon 0.1 0.1 0.1 0.5 0.5 -pair_coeff * * ${k_n} ${k_na} -pair_coeff * * 100 ${k_na} -pair_coeff * * 100 2 - -comm_modify vel yes - -neighbor 0.5 bin -neigh_modify every 1 delay 0 check yes - -timestep 0.001 - -#fix 1 all nve/body -#fix 1 all nvt/body temp $T $T 1.0 -fix 1 all npt/body temp $T $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 $T 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 $P 1.0 fixedpoint 0 0 0 -fix 1 all npt/body temp 0.5 0.5 1.0 x 0.001 0.1 1.0 fixedpoint 0 0 0 - -fix 2 all enforce2d -fix 3 all wall/body/polygon 2000 50 50 yplane 0.0 48.0 - -#compute 1 all body/local id 1 2 3 -#dump 1 all local 100000 dump.polygon.* index c_1[1] c_1[2] c_1[3] c_1[4] - -thermo_style custom step ke pe etotal press -thermo 1000 - -#dump 2 all image 10000 image.*.jpg type type zoom 2.0 # adiam 1.5 body type 0 0 -#dump_modify 2 pad 6 - -run ${steps} -run 100000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.15685 - ghost atom cutoff = 6.15685 - binsize = 3.07843, bins = 16 16 1 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair body/rounded/polygon, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/2d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.773 | 4.773 | 4.773 Mbytes -Step KinEng PotEng TotEng Press - 0 0.484375 0.25 0.734375 0.0067274306 - 1000 0.49241101 0.0031318767 0.49554289 0.017768281 - 2000 0.56118632 0.0026068888 0.56379321 0.003410416 - 3000 0.75565115 0.025578366 0.78122951 0.0071862988 - 4000 0.72298647 0.093150646 0.81613712 0.003190158 - 5000 0.51684166 0.049164868 0.56600653 0.0096960168 - 6000 0.56627905 0.048132853 0.6144119 0.020733586 - 7000 0.58122129 0.018223718 0.59944501 0.0038160759 - 8000 0.64297977 0.025934821 0.66891459 0.0041091784 - 9000 0.41748404 0.0077890042 0.42527305 0.0039270065 - 10000 0.35738377 0.078487805 0.43587158 3.9079865e-05 - 11000 0.41529307 0.13619284 0.55148591 -0.0067482285 - 12000 0.43274718 0.071315527 0.50406271 0.007006369 - 13000 0.4748324 0.069905666 0.54473807 0.0010385254 - 14000 0.62603727 0.098905625 0.7249429 0.0048876764 - 15000 0.44512086 0.10415235 0.54927321 0.01902062 - 16000 0.47460177 0.18053316 0.65513493 0.045013976 - 17000 0.52742676 0.10110706 0.62853382 0.013615471 - 18000 0.46111734 0.096118795 0.55723613 0.0073676834 - 19000 0.59668439 0.13652292 0.73320731 0.029403553 - 20000 0.46840192 0.11611719 0.58451911 -0.00034412499 - 21000 0.53550533 0.096457461 0.6319628 0.0019785732 - 22000 0.46599715 0.13206373 0.59806087 0.031970672 - 23000 0.49280776 0.20404726 0.69685501 0.03657433 - 24000 0.60901688 0.18255214 0.79156902 0.044955017 - 25000 0.47345185 0.13671357 0.61016542 0.020313539 - 26000 0.47653832 0.12448225 0.60102057 0.01878099 - 27000 0.50008212 0.24740634 0.74748845 0.021862639 - 28000 0.41627204 0.2519463 0.66821834 0.054683701 - 29000 0.55608273 0.23100212 0.78708485 -0.0043318497 - 30000 0.53884537 0.3001584 0.83900377 -0.012838186 - 31000 0.53036238 0.2300328 0.76039518 -0.0061688449 - 32000 0.42666792 0.20536256 0.63203048 0.045305282 - 33000 0.62908185 0.1652033 0.79428515 0.0072777588 - 34000 0.47028154 0.388736 0.85901754 0.04332288 - 35000 0.54602322 0.2775624 0.82358562 0.02898206 - 36000 0.59860544 0.21824655 0.81685199 0.0025936194 - 37000 0.62467827 0.11983499 0.74451326 0.050052743 - 38000 0.72594229 0.36584781 1.0917901 0.04280621 - 39000 0.51129656 0.23859043 0.74988699 0.050817447 - 40000 0.53263836 0.24212889 0.77476725 0.036245922 - 41000 0.50288088 0.36668283 0.86956371 0.018381415 - 42000 0.46653688 0.21974887 0.68628574 0.012661062 - 43000 0.61738785 0.32131037 0.93869821 0.012709433 - 44000 0.56603903 0.26515554 0.83119457 0.03315102 - 45000 0.56231638 0.32111693 0.88343331 0.06079756 - 46000 0.7096208 0.2570131 0.96663391 0.048770468 - 47000 0.588755 0.1880748 0.7768298 0.035962604 - 48000 0.56296339 0.25783519 0.82079858 0.053019928 - 49000 0.419885 0.42328618 0.84317118 0.038105269 - 50000 0.63073351 0.41426285 1.0449964 0.0015271048 - 51000 0.59357935 0.184222 0.77780136 0.015996218 - 52000 0.60608471 0.36247533 0.96856003 0.10984665 - 53000 0.5227842 0.27686739 0.79965159 0.02761699 - 54000 0.39435923 0.34197355 0.73633278 0.061183263 - 55000 0.46748455 0.34230903 0.80979358 0.077441382 - 56000 0.59819827 0.29212061 0.89031889 0.043772353 - 57000 0.61682559 0.32788566 0.94471124 0.03992069 - 58000 0.52702478 0.24891506 0.77593984 0.058480883 - 59000 0.66925719 0.4109031 1.0801603 0.072434423 - 60000 0.66807714 0.39233068 1.0604078 0.082370324 - 61000 0.5724275 0.43308567 1.0055132 0.0072945426 - 62000 0.49433556 0.38453743 0.87887299 0.0036097443 - 63000 0.57575143 0.54067119 1.1164226 0.073339638 - 64000 0.68045383 0.38246533 1.0629192 0.025314593 - 65000 0.59843527 0.42928622 1.0277215 -0.030096445 - 66000 0.60274797 0.50186417 1.1046121 0.069797184 - 67000 0.47450407 0.52689807 1.0014021 0.008758012 - 68000 0.5514135 0.64113187 1.1925454 0.093863314 - 69000 0.52008074 0.45749565 0.97757639 -0.066061381 - 70000 0.69042662 0.50416006 1.1945867 0.014128617 - 71000 0.63925854 0.35153425 0.9907928 -0.01134957 - 72000 0.52088835 0.47626986 0.99715821 0.10198133 - 73000 0.46333852 0.5515537 1.0148922 0.00060582772 - 74000 0.53481418 0.50409531 1.0389095 0.00919451 - 75000 0.67182749 0.50380162 1.1756291 0.043301985 - 76000 0.70492289 0.4112122 1.1161351 0.14880484 - 77000 0.59781817 0.50197661 1.0997948 -0.057111711 - 78000 0.51677429 0.4348232 0.95159749 -0.0074619446 - 79000 0.50663297 0.55000424 1.0566372 0.0052071216 - 80000 0.59392006 0.48394003 1.0778601 -0.018990234 - 81000 0.66323593 0.40358336 1.0668193 -0.02961345 - 82000 0.61596979 0.49177944 1.1077492 0.1314853 - 83000 0.63917554 0.61656584 1.2557414 0.11908351 - 84000 0.49305291 0.46161646 0.95466937 0.033558488 - 85000 0.52552044 0.54250555 1.068026 0.13015174 - 86000 0.55140914 0.38924725 0.94065638 0.047412499 - 87000 0.60952504 0.52603688 1.1355619 0.039230066 - 88000 0.50119735 0.547539 1.0487364 0.019659933 - 89000 0.40331401 0.50331134 0.90662535 -0.056906034 - 90000 0.47067839 0.51306911 0.9837475 0.11918166 - 91000 0.45564995 0.38693455 0.8425845 0.12040045 - 92000 0.64163032 0.34232532 0.98395564 0.0057051641 - 93000 0.70375593 0.53646186 1.2402178 0.16044241 - 94000 0.53378112 0.51971406 1.0534952 0.11389004 - 95000 0.47055342 0.50396004 0.97451346 0.079424215 - 96000 0.59543473 0.40204536 0.99748009 0.096813093 - 97000 0.64821917 0.50051728 1.1487365 0.054071312 - 98000 0.55723937 0.4945909 1.0518303 0.047316424 - 99000 0.56044424 0.50773312 1.0681774 0.0149959 - 100000 0.68254229 0.32704484 1.0095871 0.0069212661 -Loop time of 2.20043 on 4 procs for 100000 steps with 32 atoms - -Performance: 3926501.701 tau/day, 45445.622 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.41008 | 0.41366 | 0.41719 | 0.4 | 18.80 -Neigh | 0.0027823 | 0.0030481 | 0.0034747 | 0.5 | 0.14 -Comm | 0.74581 | 0.7675 | 0.78684 | 2.0 | 34.88 -Output | 0.00082111 | 0.0010884 | 0.0016899 | 1.1 | 0.05 -Modify | 0.83828 | 0.85329 | 0.86656 | 1.4 | 38.78 -Other | | 0.1618 | | | 7.36 - -Nlocal: 8 ave 9 max 7 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Nghost: 12.75 ave 14 max 12 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 11 ave 19 max 5 min -Histogram: 1 0 0 2 0 0 0 0 0 1 - -Total # of neighbors = 44 -Ave neighs/atom = 1.375 -Neighbor list builds = 2663 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/cmap/log.11Apr17.cmap.g++.1 b/examples/cmap/log.11Apr17.cmap.g++.1 deleted file mode 100644 index 9b4fc299915be074b17d491b84f523246ad114e3..0000000000000000000000000000000000000000 --- a/examples/cmap/log.11Apr17.cmap.g++.1 +++ /dev/null @@ -1,205 +0,0 @@ -LAMMPS (31 Mar 2017) -# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016 - -units real -neigh_modify delay 2 every 1 -#newton off - -boundary p p p - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmmfsw -improper_style harmonic - -pair_style lj/charmmfsw/coul/charmmfsh 8 12 -pair_modify mix arithmetic - -fix cmap all cmap charmm22.cmap -Reading potential file charmm22.cmap with DATE: 2016-09-26 -fix_modify cmap energy yes - -read_data gagg.data fix cmap crossterm CMAP - orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 34 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 33 bonds - reading angles ... - 57 angles - reading dihedrals ... - 75 dihedrals - reading impropers ... - 7 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 13 = max # of 1-4 neighbors - 16 = max # of special neighbors - -special_bonds charmm -fix 1 all nve - -#fix 1 all nvt temp 300 300 100.0 -#fix 2 all shake 1e-9 500 0 m 1.0 - -velocity all create 0.0 12345678 dist uniform - -thermo 1000 -thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp -timestep 2.0 - -run 100000 -Neighbor list info ... - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 12 12 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmmfsw/coul/charmmfsh, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.96 | 14.96 Mbytes -Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro - 0 16.287573 -0.85933785 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023 - 1000 18.816462 -0.84379243 0.78931817 2.7554247 4.4371421 -2.7762038 0.12697656 - 2000 18.091571 -1.045888 0.72306589 3.0951524 4.6725102 -2.3580092 0.22712496 - 3000 17.835596 -1.2171641 0.72666403 2.6696491 5.4373798 -2.0737041 0.075101693 - 4000 16.211232 -0.42713611 0.99472642 3.8961462 5.2009895 -2.5626866 0.17356243 - 5000 17.72183 -0.57081189 0.90733068 3.4376382 4.5457582 -2.3727543 0.12354518 - 6000 18.753977 -1.5772499 0.81468321 2.9236782 4.6033216 -2.3380859 0.12835782 - 7000 18.186024 -0.84205608 0.58996182 3.0329585 4.7221473 -2.5733243 0.10047631 - 8000 18.214306 -1.1360938 0.72597611 3.7493028 4.7319958 -2.8957969 0.2006046 - 9000 17.248408 -0.48641993 0.90266229 2.9721743 4.7651056 -2.1473354 0.1302043 - 10000 17.760655 -1.2968444 0.92384663 3.7007455 4.7378947 -2.2147779 0.06940579 - 11000 17.633929 -0.57368413 0.84872849 3.4277114 4.285393 -2.236944 0.17204973 - 12000 18.305835 -1.0675148 0.75879532 2.8853173 4.685027 -2.409087 0.087538866 - 13000 17.391558 -0.9975291 0.66671947 3.8065638 5.2285578 -2.4198822 0.06253594 - 14000 17.483387 -0.67727643 0.91966477 3.7317031 4.7770445 -2.6080027 0.11487095 - 15000 18.131749 -1.1918751 1.0025684 3.1238131 4.789742 -2.2546745 0.13782813 - 16000 16.972343 -0.43926531 0.60644597 3.7551592 4.8658618 -2.2627659 0.12353145 - 17000 18.080785 -1.2073565 0.7867072 3.5671106 4.43754 -2.5092904 0.17429146 - 18000 17.474576 -0.97836065 0.8678524 3.7961537 4.3409032 -1.8922572 0.134048 - 19000 17.000911 -1.2286864 0.83615834 3.9322908 4.9319492 -2.3281576 0.056689619 - 20000 17.043286 -0.8506561 0.80966589 3.5087339 4.8603878 -2.3365263 0.096794824 - 21000 17.314495 -1.1430889 0.95363892 4.2446032 4.2756745 -2.1829483 0.17119518 - 22000 18.954881 -0.998673 0.58688334 2.71536 4.6634319 -2.6862804 0.20328442 - 23000 17.160427 -0.97803282 0.86894041 4.0897736 4.3146238 -2.1962289 0.075339092 - 24000 17.602026 -1.0833323 0.94888776 3.7341878 4.3084335 -2.1640414 0.081493681 - 25000 17.845584 -1.3432612 0.93497086 3.8911043 4.468032 -2.3475883 0.093204333 - 26000 17.833261 -1.1020534 0.77931087 3.7628141 4.512381 -2.3134761 0.15568465 - 27000 17.68607 -1.3222026 1.1985872 3.5817624 4.6360755 -2.3492774 0.08427906 - 28000 18.326649 -1.2669291 0.74809075 3.2624429 4.4698564 -2.3679076 0.14677293 - 29000 17.720933 -1.0773886 0.83099482 3.7652834 4.6584594 -2.8255303 0.23092596 - 30000 18.201999 -1.0168706 1.0637455 3.453095 4.3738593 -2.8063214 0.18658217 - 31000 17.823502 -1.2685768 0.84805585 3.8600661 4.2195821 -2.1169716 0.12517101 - 32000 16.883133 -0.62062648 0.84434922 3.5042683 5.1264906 -2.2674699 0.030138165 - 33000 17.805715 -1.679553 1.2430372 4.314677 4.2523894 -2.3008321 0.18591872 - 34000 16.723767 -0.54189072 1.1282827 3.8542159 4.3026559 -2.2186336 0.05392425 - 35000 17.976909 -0.72092075 0.5876319 2.9726396 5.0881439 -2.491692 0.17356291 - 36000 18.782492 -1.514246 0.63237955 3.2777164 4.6077164 -2.502574 0.082537318 - 37000 17.247716 -0.6344626 0.79885976 3.452491 4.7618281 -2.3902444 0.11450271 - 38000 17.996494 -1.6712877 1.0111769 4.1689136 4.46963 -2.4076725 0.11875756 - 39000 17.586857 -0.74508086 0.95970486 3.7395038 4.6011357 -2.9854953 0.30143284 - 40000 17.494879 -0.30772446 0.72047991 3.2604877 4.7283734 -2.3812495 0.16399034 - 41000 15.855772 -0.49642605 0.82496448 4.5139653 4.76884 -2.214141 0.10899661 - 42000 17.898568 -1.3078863 1.1505144 4.0429873 4.3889581 -2.8696559 0.23336417 - 43000 19.014372 -1.6325979 1.1553166 3.5660772 4.4047997 -2.9302044 0.13672127 - 44000 18.250782 -0.97211613 0.72714301 3.2258362 4.7257298 -2.5533613 0.11968073 - 45000 17.335174 0.24746331 1.0415866 3.3220992 4.5251095 -3.0415216 0.24453084 - 46000 17.72846 -0.9541418 0.88153841 3.7893452 4.5251883 -2.4003613 0.051809816 - 47000 18.226762 -0.67057787 0.84352989 3.0609522 4.5449078 -2.4694254 0.073703949 - 48000 17.838074 -0.88768441 1.3812262 3.5890492 4.5827868 -3.0137515 0.21417113 - 49000 17.973733 -0.75118705 0.69667886 3.3989025 4.7058886 -2.8243945 0.26665792 - 50000 17.461583 -0.65040016 0.68943524 2.9374743 5.6971777 -2.4438011 0.1697603 - 51000 16.79766 -0.010684434 0.89795555 3.959039 4.56763 -2.5101098 0.15048853 - 52000 17.566543 -0.7262764 0.74354418 3.3423185 4.8426523 -2.4187649 0.16908776 - 53000 17.964274 -0.9270914 1.065952 3.0397181 4.4682262 -2.2179503 0.07873406 - 54000 17.941256 -0.5807578 0.76516121 3.7262371 4.6975126 -3.179899 0.24433708 - 55000 17.079478 -0.48559832 0.95364453 3.0414645 5.2811414 -2.7064882 0.30102814 - 56000 17.632179 -0.75403299 0.97577942 3.3672363 4.4851336 -2.3683659 0.051117638 - 57000 16.17128 -0.44699325 0.76341543 4.267716 5.0881056 -2.4122329 0.16671692 - 58000 16.899276 -0.76481024 1.0400825 3.973493 4.8823309 -2.4270284 0.048716383 - 59000 18.145412 -0.84968335 0.71698306 3.2024358 4.6115739 -2.2520353 0.19466966 - 60000 17.578258 -1.0067331 0.72822527 3.5375208 4.9110255 -2.2319607 0.11922362 - 61000 17.434762 -1.0244393 0.90593099 3.8446915 4.8571191 -2.6228357 0.23259208 - 62000 17.580489 -1.1135917 0.79577432 3.7043524 4.6058114 -2.351492 0.042904152 - 63000 18.207335 -1.1512268 0.82684507 3.4114738 4.351069 -2.1878441 0.082922105 - 64000 18.333083 -1.1182287 0.74058959 3.6905164 4.3226172 -2.7110393 0.14721704 - 65000 16.271579 -0.7122151 1.0200168 4.6983643 4.3681131 -2.194921 0.12831024 - 66000 17.316444 -0.5729385 0.85254108 3.5769963 4.5526705 -2.3321328 0.040452643 - 67000 17.19011 -0.8814312 1.1381258 3.8605789 4.4183813 -2.299607 0.091527355 - 68000 18.223367 -1.362189 0.74472056 3.259165 4.486512 -2.2181134 0.048952796 - 69000 17.646348 -0.91647162 0.73990335 3.9313692 5.2663097 -3.3816778 0.27769877 - 70000 18.173493 -1.3107718 0.96484426 3.219728 4.5045124 -2.3349534 0.082327407 - 71000 17.0627 -0.58509083 0.85964129 3.8490884 4.437895 -2.1673348 0.24151404 - 72000 17.809764 -0.35128902 0.65479258 3.3945008 4.6160508 -2.5486166 0.10829531 - 73000 18.27769 -1.0739758 0.80890957 3.6070901 4.6256762 -2.4576547 0.080025736 - 74000 18.109437 -1.0691837 0.66679323 3.5923203 4.4825716 -2.5048169 0.21372319 - 75000 17.914569 -1.3500765 1.2993494 3.362421 4.4160377 -2.1278163 0.19397641 - 76000 16.563928 -0.16539261 1.0067302 3.5742755 4.8581915 -2.1362429 0.059822408 - 77000 18.130477 -0.38361279 0.43406954 3.4725995 4.7005855 -2.8836242 0.11958174 - 78000 16.746204 -1.1732959 0.7455507 3.6296638 5.6344113 -2.459208 0.16099803 - 79000 18.243999 -1.5850155 1.0108545 3.4727867 4.3367411 -2.316686 0.070480814 - 80000 16.960715 -0.84100929 0.91604996 3.862215 4.780949 -2.3711596 0.073916605 - 81000 17.697722 -1.1126605 0.952804 3.7114455 4.4216316 -2.2770085 0.091372066 - 82000 17.835901 -1.3091474 0.71867629 3.8168122 5.0150205 -2.4730634 0.062592852 - 83000 19.168418 -1.476938 0.75592316 3.2304519 4.3946471 -2.2991395 0.13083324 - 84000 17.945778 -1.5223622 1.0859941 3.4334011 5.0286682 -2.7550892 0.2476269 - 85000 17.950251 -0.85843846 0.86888218 3.3101287 4.5511879 -2.3640013 0.12080834 - 86000 17.480699 -0.97493649 0.85049761 3.4973085 4.6344922 -2.343121 0.2009677 - 87000 17.980244 -1.114983 0.88796989 3.4113329 4.3535853 -2.2535412 0.14494917 - 88000 18.023866 -1.226683 0.62339706 3.7649269 4.5923973 -2.3923523 0.10464375 - 89000 16.362829 -0.311462 1.0265375 4.0101723 4.4184777 -2.0314129 0.056570704 - 90000 17.533149 -0.41526788 1.0362029 3.4247412 4.2734431 -2.4776658 0.16960663 - 91000 17.719099 -1.1956801 1.0069945 3.2380672 4.8982805 -2.2154906 0.12950936 - 92000 17.762654 -1.170027 0.95814525 3.5217717 4.5405343 -2.5983677 0.15037754 - 93000 17.393958 -0.45641026 0.6579069 3.6002204 4.5942053 -2.5559641 0.12026544 - 94000 16.8182 -0.92962066 0.86801362 4.2914398 4.659848 -2.5251987 0.18000415 - 95000 17.642086 -0.7994896 0.7003756 3.8036697 4.5252487 -2.4166307 0.15686517 - 96000 18.114292 -1.5102104 1.2635908 3.2764427 5.0659496 -2.2777806 0.054309645 - 97000 18.575765 -1.6015311 0.69500699 3.1649317 4.9945742 -2.4012125 0.067373724 - 98000 16.578893 -0.78030229 0.91524222 4.4429655 4.4622392 -2.4052655 0.15355705 - 99000 17.26063 -0.57832833 0.7098846 3.9000046 4.5576484 -2.5333026 0.25517222 - 100000 18.377235 -0.89109577 0.68988617 2.8751751 4.4115591 -2.3560731 0.12185212 -Loop time of 2.96043 on 1 procs for 100000 steps with 34 atoms - -Performance: 5836.990 ns/day, 0.004 hours/ns, 33778.875 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.074 | 1.074 | 1.074 | 0.0 | 36.28 -Bond | 1.6497 | 1.6497 | 1.6497 | 0.0 | 55.72 -Neigh | 0.007576 | 0.007576 | 0.007576 | 0.0 | 0.26 -Comm | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.43 -Output | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.04 -Modify | 0.16485 | 0.16485 | 0.16485 | 0.0 | 5.57 -Other | | 0.05037 | | | 1.70 - -Nlocal: 34 ave 34 max 34 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 395 ave 395 max 395 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 395 -Ave neighs/atom = 11.6176 -Ave special neighs/atom = 9.52941 -Neighbor list builds = 253 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/cmap/log.11Apr17.cmap.g++.4 b/examples/cmap/log.11Apr17.cmap.g++.4 deleted file mode 100644 index ec471d5a7e683d379713e0862ddc7074c8d48915..0000000000000000000000000000000000000000 --- a/examples/cmap/log.11Apr17.cmap.g++.4 +++ /dev/null @@ -1,205 +0,0 @@ -LAMMPS (31 Mar 2017) -# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016 - -units real -neigh_modify delay 2 every 1 -#newton off - -boundary p p p - -atom_style full -bond_style harmonic -angle_style charmm -dihedral_style charmmfsw -improper_style harmonic - -pair_style lj/charmmfsw/coul/charmmfsh 8 12 -pair_modify mix arithmetic - -fix cmap all cmap charmm22.cmap -Reading potential file charmm22.cmap with DATE: 2016-09-26 -fix_modify cmap energy yes - -read_data gagg.data fix cmap crossterm CMAP - orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 34 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 12 = max dihedrals/atom - scanning impropers ... - 1 = max impropers/atom - reading bonds ... - 33 bonds - reading angles ... - 57 angles - reading dihedrals ... - 75 dihedrals - reading impropers ... - 7 impropers - 4 = max # of 1-2 neighbors - 7 = max # of 1-3 neighbors - 13 = max # of 1-4 neighbors - 16 = max # of special neighbors - -special_bonds charmm -fix 1 all nve - -#fix 1 all nvt temp 300 300 100.0 -#fix 2 all shake 1e-9 500 0 m 1.0 - -velocity all create 0.0 12345678 dist uniform - -thermo 1000 -thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp -timestep 2.0 - -run 100000 -Neighbor list info ... - update every 1 steps, delay 2 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 12 12 12 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/charmmfsw/coul/charmmfsh, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 14.94 | 15.57 | 16.2 Mbytes -Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro - 0 16.287573 -0.85933785 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023 - 1000 18.816462 -0.84379243 0.78931817 2.7554247 4.4371421 -2.7762038 0.12697656 - 2000 18.091571 -1.045888 0.72306589 3.0951524 4.6725102 -2.3580092 0.22712496 - 3000 17.835596 -1.2171641 0.72666403 2.6696491 5.4373798 -2.0737041 0.075101693 - 4000 16.211232 -0.42713611 0.99472642 3.8961462 5.2009895 -2.5626866 0.17356243 - 5000 17.72183 -0.57081189 0.90733068 3.4376382 4.5457582 -2.3727543 0.12354518 - 6000 18.753977 -1.5772499 0.81468321 2.9236782 4.6033216 -2.3380859 0.12835782 - 7000 18.186024 -0.84205609 0.58996181 3.0329584 4.7221473 -2.5733244 0.10047631 - 8000 18.214306 -1.1360934 0.72597583 3.7493032 4.7319959 -2.8957975 0.20060467 - 9000 17.248415 -0.48642024 0.90266262 2.9721744 4.7651003 -2.1473349 0.13020438 - 10000 17.760663 -1.2968458 0.92384687 3.7007432 4.7378917 -2.2147799 0.06940514 - 11000 17.63395 -0.57366075 0.84871737 3.4276851 4.2853865 -2.2369491 0.17205075 - 12000 18.305713 -1.0672299 0.75876262 2.8852171 4.6850229 -2.4090072 0.087568888 - 13000 17.383367 -0.99678627 0.66712651 3.8060954 5.233865 -2.4180629 0.062014239 - 14000 17.510901 -0.68723297 0.92448551 3.7550867 4.7321218 -2.6059088 0.11504409 - 15000 18.080165 -1.13316 0.99982253 3.09947 4.8171402 -2.2713372 0.14580371 - 16000 17.383245 -0.4535296 0.57826268 3.6453593 4.6541138 -2.2434512 0.13285609 - 17000 17.111153 -0.3414839 0.73667584 3.7485311 4.6262965 -2.6166049 0.12635815 - 18000 16.862046 -1.3592061 1.2371142 4.4878937 4.2937117 -2.2112584 0.066145125 - 19000 18.313891 -1.654238 0.90644101 3.3934089 4.550735 -2.1862171 0.081267736 - 20000 19.083561 -1.3081747 0.56257812 2.7633848 4.6211438 -2.5196707 0.13763071 - 21000 18.23741 -1.051353 0.64408722 3.1735565 4.6912533 -2.2491947 0.099394904 - 22000 17.914515 -0.89769621 0.61793801 3.1224992 4.8683543 -2.282475 0.14524537 - 23000 16.756122 -0.98277883 1.2554905 3.7916115 4.7301443 -2.3094994 0.10226772 - 24000 16.109857 -0.54593177 0.86934462 4.4293574 4.926985 -2.2652264 0.11414331 - 25000 18.590559 -1.497327 1.1898361 2.9134403 4.7854107 -2.4437918 0.067416154 - 26000 18.493391 -1.0533797 0.4889578 3.6563013 4.6171721 -2.3240835 0.11607829 - 27000 18.646522 -1.1229601 0.67956815 2.7937638 4.8991207 -2.4068997 0.10109147 - 28000 18.545103 -1.7237438 0.72488022 3.8041665 4.6459974 -2.4339333 0.21943258 - 29000 17.840505 -1.0909667 0.88133248 3.3698456 5.0311644 -2.5116617 0.08102693 - 30000 17.649527 -0.65409177 0.86781692 3.24112 4.9903073 -2.6234925 0.14799777 - 31000 18.156812 -0.77476556 0.83192789 2.9620784 4.9160635 -2.8571635 0.22283201 - 32000 18.251583 -1.3384075 0.8059007 3.2588176 4.4365328 -2.1875071 0.087883637 - 33000 17.702785 -0.88311587 0.98573641 3.4645713 4.2650091 -2.0909158 0.14233004 - 34000 17.123413 -1.4873429 1.0419563 4.2628178 4.6318762 -2.2292095 0.105354 - 35000 18.162061 -1.0136007 0.82436129 3.6365024 4.5801677 -2.6856989 0.28648222 - 36000 17.65618 -1.094718 0.8872444 3.5075241 4.6382423 -2.3895134 0.18116961 - 37000 17.336475 -1.0657995 0.98869254 3.9252927 4.4383632 -2.2048244 0.22285949 - 38000 17.369467 -0.97623132 0.6712095 4.1349304 4.597754 -2.4088341 0.14608514 - 39000 18.170206 -1.2344285 0.77546195 3.6451049 4.7482287 -2.9895286 0.25768859 - 40000 16.210866 -0.81407781 0.99246271 4.2676233 5.0253763 -2.2929865 0.13348624 - 41000 17.641798 -1.0868157 0.80119513 3.4302526 5.280872 -2.4025406 0.22747391 - 42000 18.349848 -1.613759 1.1497004 3.7800682 4.3237683 -2.8676401 0.2120425 - 43000 19.130245 -1.196778 0.71845659 2.9325758 4.3684415 -2.433424 0.12240982 - 44000 18.061321 -1.2410101 1.0329373 3.0751569 4.7138313 -2.2880904 0.075814461 - 45000 18.162713 -1.4414622 1.009159 4.2298758 4.589593 -2.8502298 0.21606844 - 46000 18.591574 -0.99730412 1.0955215 3.3965004 4.359466 -3.1049731 0.17322629 - 47000 18.380259 -1.2717381 0.72291269 3.3958016 4.6099628 -2.4605065 0.19825185 - 48000 18.130478 -1.5051279 1.2087492 3.2488529 4.6690881 -2.2518174 0.05633061 - 49000 16.419912 -0.89320635 0.98926144 4.0388252 4.9919488 -2.1699511 0.15646479 - 50000 16.453196 -1.0433497 0.778346 4.6078069 4.7320614 -2.3760788 0.17161976 - 51000 18.245221 -0.89550444 0.9310446 3.0758194 4.3944595 -2.3082379 0.19983428 - 52000 17.839632 -1.0221781 0.76425017 3.3331547 4.5368437 -2.0988773 0.21098435 - 53000 18.693035 -1.4231915 0.76333082 3.1612761 4.583242 -2.4485762 0.089191206 - 54000 16.334672 -0.36309884 1.0200365 4.6700448 4.1628702 -2.1713841 0.11431995 - 55000 17.33842 -0.61522682 0.89847366 3.4970659 4.673495 -2.4743036 0.068004878 - 56000 17.790294 -1.0150845 0.73697112 3.6000297 4.5988343 -2.4822509 0.11434632 - 57000 18.913486 -1.0985507 1.0231848 2.7483267 4.4421755 -2.574424 0.1763388 - 58000 17.586896 -0.98284126 0.96965633 3.3330357 4.5325543 -2.1936869 0.083230915 - 59000 17.77788 -1.1649953 0.83092298 3.8004148 4.3940176 -2.3136642 0.017207608 - 60000 17.013042 -0.21728023 1.1688832 3.5374476 4.5462244 -2.4425301 0.15028297 - 61000 17.236242 -1.1342147 1.0301086 3.685948 4.6842331 -2.328108 0.070210812 - 62000 17.529852 -1.2961547 1.0323133 3.4474598 5.1435839 -2.4553423 0.060842687 - 63000 18.754704 -1.1816999 0.51806039 3.140172 4.5832701 -2.2713213 0.06327871 - 64000 17.54594 -1.3592836 0.9694558 4.1363258 4.3547729 -2.3818433 0.12634448 - 65000 16.962312 -0.54192775 0.90321315 4.0788618 4.2008255 -2.1376711 0.039504515 - 66000 18.078619 -1.3552947 1.0716861 3.3285374 4.7229362 -2.3331115 0.21978698 - 67000 17.132732 -1.4376876 0.91486534 4.4461852 4.6894176 -2.3655045 0.068150385 - 68000 18.69286 -1.2856207 0.3895394 3.0620063 4.9922992 -2.3459189 0.079879643 - 69000 18.329552 -1.1545957 0.88632275 3.1741058 4.4562418 -2.7094867 0.25329613 - 70000 16.681168 -0.94434373 1.2450393 4.5737944 4.4902996 -2.4581775 0.15313095 - 71000 17.375032 -1.0514442 1.0741595 3.4896146 4.8407713 -2.5302576 0.13640847 - 72000 17.833013 -0.9047134 0.87067876 3.1658924 4.8825932 -2.4398117 0.2343991 - 73000 17.421411 -1.2190741 0.73706811 4.2895 4.6464636 -2.3872727 0.19696525 - 74000 17.383158 -0.34208984 0.71333984 3.2718891 4.2718495 -2.2484281 0.10827022 - 75000 17.20885 -1.2710479 1.125102 3.8414467 5.3222741 -2.375505 0.12910797 - 76000 16.811578 -0.545162 0.59076961 3.9118604 4.8031296 -2.2777895 0.063015508 - 77000 16.679231 -0.080955983 0.7253398 3.4203454 5.0987608 -2.379614 0.12961874 - 78000 18.164524 -1.3115525 0.92526408 3.5764487 4.3814882 -2.3712488 0.073436724 - 79000 17.738686 -1.0697859 1.2186866 3.0593848 4.6551053 -2.2505871 0.075340661 - 80000 16.767483 -0.84777477 1.03128 4.1982958 4.6992227 -2.4146425 0.079774219 - 81000 16.257265 0.62803774 0.84032194 3.3873471 5.0961071 -2.7219776 0.20467848 - 82000 18.232082 -1.2129302 0.50746051 3.9207128 4.5073437 -2.599371 0.094522372 - 83000 16.618985 -0.60917055 0.8825847 3.805497 4.9560959 -2.2194726 0.14852687 - 84000 17.90762 -0.82336075 0.90504161 3.0324198 4.7444271 -2.5036073 0.15860682 - 85000 16.699883 -0.50297228 0.83405307 3.8598996 4.7971968 -2.2427788 0.10338668 - 86000 16.353038 -0.0096880616 0.80705167 4.0865115 4.5364338 -2.4548873 0.098456203 - 87000 17.887331 -0.75281219 1.0030148 4.0117123 4.3443074 -2.9774392 0.16190152 - 88000 18.583708 -1.4867053 0.86324814 3.3971237 4.3526221 -2.221239 0.14459352 - 89000 17.684828 -1.283764 1.0021118 3.5426808 4.9057005 -2.3921967 0.05844702 - 90000 17.2597 -0.84306489 0.99797936 3.8896866 4.4315457 -2.5662899 0.18270206 - 91000 16.705581 -0.44704047 0.75239556 3.470805 4.976868 -2.1894571 0.12312848 - 92000 17.548071 -1.2222664 0.92898812 4.0813773 4.3432647 -2.1631158 0.14071343 - 93000 17.163675 -0.94994776 0.96876981 3.9137692 4.4388666 -2.1260232 0.13187968 - 94000 18.842071 -1.2822113 0.58767049 3.1393475 4.5820965 -2.7264682 0.10406266 - 95000 18.112287 -1.1011381 0.63546648 3.4672667 4.486275 -2.2991936 0.041589685 - 96000 17.102713 -0.6877313 0.8389032 3.6892719 4.5676004 -2.1905327 0.13507011 - 97000 16.778253 -1.2902153 1.1588744 4.2820083 4.9537657 -2.4798159 0.35696636 - 98000 18.34638 -1.2908146 1.185356 3.0739807 4.4575453 -2.3959144 0.22407922 - 99000 17.995148 -1.3939639 0.7727299 3.8774144 4.4345458 -2.1142776 0.13550099 - 100000 18.444746 -1.2456693 0.86061526 3.468696 4.5264336 -2.4239851 0.074369539 -Loop time of 2.52011 on 4 procs for 100000 steps with 34 atoms - -Performance: 6856.851 ns/day, 0.004 hours/ns, 39680.850 timesteps/s -98.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.072506 | 0.28131 | 0.69088 | 46.2 | 11.16 -Bond | 0.050544 | 0.45307 | 0.9416 | 57.6 | 17.98 -Neigh | 0.0060885 | 0.0061619 | 0.0062056 | 0.1 | 0.24 -Comm | 0.44686 | 1.3679 | 2.0111 | 53.5 | 54.28 -Output | 0.0028057 | 0.0029956 | 0.003264 | 0.3 | 0.12 -Modify | 0.028202 | 0.095174 | 0.15782 | 19.8 | 3.78 -Other | | 0.3135 | | | 12.44 - -Nlocal: 8.5 ave 14 max 2 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 25.5 ave 32 max 20 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 98.75 ave 242 max 31 min -Histogram: 2 0 1 0 0 0 0 0 0 1 - -Total # of neighbors = 395 -Ave neighs/atom = 11.6176 -Ave special neighs/atom = 9.52941 -Neighbor list builds = 246 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/cmap/log.27Nov18.cmap.g++.1 b/examples/cmap/log.27Nov18.cmap.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..c2c90059c483d72eaeb74c4a88110933494cba84 --- /dev/null +++ b/examples/cmap/log.27Nov18.cmap.g++.1 @@ -0,0 +1,207 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016 + +units real +neigh_modify delay 2 every 1 +#newton off + +boundary p p p + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +improper_style harmonic + +pair_style lj/charmmfsw/coul/charmmfsh 8 12 +Switching to CHARMM coulomb energy conversion constant (src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp:55) +pair_modify mix arithmetic + +fix cmap all cmap charmm22.cmap +Reading potential file charmm22.cmap with DATE: 2016-09-26 +fix_modify cmap energy yes + +read_data gagg.data fix cmap crossterm CMAP + orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 34 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 33 bonds + reading angles ... + 57 angles + reading dihedrals ... + 75 dihedrals + reading impropers ... + 7 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 13 = max # of 1-4 neighbors + 16 = max # of special neighbors + +special_bonds charmm +fix 1 all nve + +#fix 1 all nvt temp 300 300 100.0 +#fix 2 all shake 1e-9 500 0 m 1.0 + +velocity all create 0.0 12345678 dist uniform + +thermo 1000 +thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp +timestep 2.0 + +run 100000 +Neighbor list info ... + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmmfsw/coul/charmmfsh, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.96 | 14.96 Mbytes +Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro + 0 16.28796 -0.85933785 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023 + 1000 18.817034 -0.84376064 0.78927748 2.7554954 4.4369572 -2.7762224 0.12700913 + 2000 18.091506 -1.0458619 0.72328506 3.0956514 4.6724302 -2.3582544 0.22717594 + 3000 17.841047 -1.2177066 0.72658478 2.6693344 5.4322049 -2.0735857 0.075472354 + 4000 16.203768 -0.43010212 0.99813471 3.9020929 5.2015958 -2.562376 0.17393693 + 5000 17.74278 -0.58387686 0.9095749 3.4440437 4.5474453 -2.3771369 0.12369887 + 6000 18.84065 -1.5987004 0.81046711 2.9214019 4.5243733 -2.3180496 0.12365723 + 7000 18.84546 -0.96510756 0.57164583 3.0069325 4.6579161 -2.8966842 0.186473 + 8000 16.965729 -0.85937109 0.62698075 3.6416157 5.2427548 -2.4812956 0.14018019 + 9000 16.847152 -0.23916172 0.76630295 3.8009862 4.4066861 -2.2021529 0.1798796 + 10000 17.553635 -1.2829068 1.1657706 3.9123497 5.0547767 -2.9598952 0.34416632 + 11000 17.985843 -1.5465483 0.84770758 3.3368358 5.662125 -2.6329553 0.24353243 + 12000 17.803319 -1.0407393 0.74246545 3.6148795 4.7651004 -2.5084817 0.10619442 + 13000 18.979266 -1.3899293 0.54141439 2.8249302 4.7550121 -2.5037554 0.11955235 + 14000 17.009105 -0.79638876 0.94514282 3.8784001 4.5107273 -2.2861709 0.076774568 + 15000 16.52792 -0.099911028 0.73468109 3.6878436 5.0897919 -2.6694045 0.1846061 + 16000 18.602333 -1.2207715 0.73683889 3.5724426 4.2967652 -2.1185335 0.14454439 + 17000 18.548631 -1.4459452 0.87132388 3.1082541 4.4173372 -2.1488103 0.05085499 + 18000 18.274944 -0.9082365 0.78279222 3.2003259 4.2230915 -2.0279073 0.067678678 + 19000 18.363395 -1.5446376 0.84278631 3.5192748 4.5827839 -2.3655766 0.16111203 + 20000 17.92959 -0.78977685 0.83244452 3.3573732 4.5008538 -2.7568218 0.18551385 + 21000 16.294685 -0.43068016 1.0820062 4.1094083 4.6392086 -2.4608104 0.1504371 + 22000 17.945194 -1.12622 0.86476498 3.3577152 4.673294 -2.4760964 0.081229709 + 23000 18.59629 -1.3692394 0.67592321 3.493029 4.5943035 -2.221834 0.13764568 + 24000 17.636587 -0.46892268 0.59584902 3.2114851 4.7133747 -2.4081857 0.26633414 + 25000 16.620668 -0.75136289 1.0243884 4.0835198 5.1451753 -2.6824535 0.24777903 + 26000 18.59225 -1.0967117 0.56177724 3.2556596 4.3523235 -2.4816091 0.1788868 + 27000 19.188088 -1.871277 0.96616357 3.0120122 4.3122826 -2.2148745 0.10347086 + 28000 17.912724 -0.90553766 1.1257482 3.2754041 4.2225708 -2.4365707 0.1807316 + 29000 17.81248 -1.1502128 0.95470623 3.4118416 4.6659831 -2.1613317 0.11462518 + 30000 17.018989 -0.89064809 0.84950442 4.1712342 4.4636021 -2.3306882 0.15623897 + 31000 18.547066 -1.5339831 0.89944952 3.3517223 4.7396826 -2.6121868 0.15212539 + 32000 17.200059 -1.0016932 0.81295912 4.0695758 4.5595904 -2.3605079 0.1387539 + 33000 17.531814 -0.70849955 0.75743835 3.226091 4.476408 -2.1190694 0.055884538 + 34000 18.325131 -1.2897672 0.89479605 3.1671187 4.2968993 -1.9697837 0.17312732 + 35000 18.289817 -1.0149458 0.75194781 3.4275427 4.5914578 -2.3206357 0.12126296 + 36000 17.111721 -0.59386121 0.84127598 3.5534448 5.0274338 -2.36455 0.090112107 + 37000 17.748767 -0.91029178 0.77689229 3.8018169 4.7249541 -2.4255194 0.054726961 + 38000 17.2172 -0.43070288 0.88086005 3.5586613 4.3203841 -2.0587465 0.050764106 + 39000 18.482481 -0.75351762 0.87677942 2.9007389 4.7178108 -2.6463003 0.25313342 + 40000 18.465192 -1.4076534 0.92705504 3.3546181 4.4030743 -2.3873054 0.071878288 + 41000 18.12592 -1.5839327 0.6979962 3.2851401 5.2815413 -2.3054411 0.11390788 + 42000 18.376705 -1.0077349 0.70647799 2.9499245 4.6421626 -2.3504786 0.17673009 + 43000 16.929642 -0.72975766 0.90203733 3.7176511 4.7292387 -2.2860424 0.084829761 + 44000 17.271104 -0.99868378 1.0201679 4.1153184 4.2727269 -2.1172719 0.1029166 + 45000 18.230889 -1.0093287 0.85777597 2.8550682 4.3913999 -2.0720155 0.073553812 + 46000 18.241544 -1.7077516 0.95512232 3.8878131 4.3812806 -2.3031674 0.10194331 + 47000 18.12818 -0.83919194 0.71483948 2.7541388 4.7432398 -2.2644558 0.053413336 + 48000 17.965762 -0.92946694 0.70540637 3.4567259 4.5010549 -2.3038276 0.15002746 + 49000 16.815211 0.19052416 1.0076747 3.1045662 4.9638411 -2.3712162 0.1057081 + 50000 17.193025 -0.89817177 1.2261029 3.7515175 4.4880145 -2.2643247 0.29712734 + 51000 18.665005 -0.84670757 0.56076732 3.0839868 4.458076 -2.2261738 0.046374416 + 52000 17.619937 -0.89986585 0.64159147 3.7530936 4.8769799 -2.3791391 0.13429701 + 53000 16.916466 -0.58872911 0.96495189 3.6755814 4.7419669 -2.3886804 0.20915197 + 54000 17.199476 -0.88155666 0.64336469 3.927811 4.8019389 -2.2773601 0.18734294 + 55000 18.158496 -0.81126798 0.68333055 2.9741959 4.4463001 -2.1864535 0.071857857 + 56000 17.860471 -1.6993 1.2366001 3.7857634 4.7701817 -2.4192649 0.15619688 + 57000 18.444698 -0.82854071 0.63506471 3.1823771 4.4432216 -2.2987011 0.1407306 + 58000 18.047238 -1.4404915 1.0095109 3.7328328 4.6385391 -2.1656547 0.068584173 + 59000 16.990212 -0.81630542 0.73745944 4.2847598 5.1556617 -2.4218952 0.044901478 + 60000 18.164864 -0.68273809 0.60589655 3.1085907 4.5637459 -2.2379342 0.11464892 + 61000 17.772457 -1.1890999 0.80411722 3.7218185 4.7750335 -2.4439724 0.11358571 + 62000 17.192042 -0.095008686 0.71713238 3.2284848 4.9345758 -2.4377098 0.12788027 + 63000 16.877969 -0.62181425 0.8931036 3.6147379 5.3541158 -2.302381 0.072736635 + 64000 17.934695 -1.1664658 0.74610888 3.5102215 4.6537266 -2.3495291 0.18818648 + 65000 17.034947 -0.59670985 0.7590603 3.4896411 5.0725358 -2.3057016 0.067650159 + 66000 18.259418 -0.57940688 0.55125252 3.2917088 4.4949827 -2.3128319 0.17052154 + 67000 16.656512 -1.1797815 0.88985636 4.3326457 4.7143632 -2.4187476 0.35820295 + 68000 18.218359 -0.98502226 0.8053151 2.8694875 4.6774476 -2.2750794 0.027475615 + 69000 18.591716 -1.2961393 0.85778116 3.4232791 4.3626988 -2.2150059 0.047420611 + 70000 18.282862 -1.5115081 1.1486318 3.1099158 4.5945816 -2.1742452 0.15701805 + 71000 17.722244 -1.3606013 0.98913854 3.9050958 4.4617942 -2.1980629 0.16665753 + 72000 17.578225 -1.0672968 1.1898075 3.3110576 4.6292013 -2.1893929 0.15802869 + 73000 17.700619 -1.1203382 0.68447774 3.7617044 4.5508307 -2.2031338 0.046795482 + 74000 18.864586 -1.3377627 0.54243736 3.1047677 4.6094993 -2.2506839 0.0618695 + 75000 17.252732 -0.75791613 0.79934329 3.6289993 4.8336985 -2.3716023 0.048355835 + 76000 15.625117 -0.17710917 1.0083339 4.5957493 4.3952808 -2.0145142 0.2165007 + 77000 18.663599 -1.214034 0.73808593 3.1282966 4.1967921 -2.04274 0.20129707 + 78000 16.687112 -0.81273153 1.0670946 3.5384094 5.3755076 -2.1922472 0.025711096 + 79000 18.169502 -1.443215 1.1859821 3.4043489 4.3415317 -2.3447052 0.11854425 + 80000 18.787124 -1.6654307 1.0501597 3.0298408 4.2077733 -1.9985344 0.26128514 + 81000 17.807683 -1.3429276 0.83231514 3.8051489 4.659607 -2.3866437 0.20196892 + 82000 17.331324 -0.78827019 0.95190013 3.7412416 4.3529018 -2.307155 0.073785492 + 83000 17.597954 -0.36573657 0.84239516 3.1227374 4.5709276 -2.2732398 0.12571923 + 84000 17.961063 -1.2301714 0.65709128 3.5308724 4.5505295 -2.4116051 0.14784451 + 85000 18.034924 -1.1445169 1.1114893 3.2704327 4.4570221 -2.3336871 0.084147643 + 86000 18.35847 -1.0687438 0.71638387 3.2994265 4.7224093 -2.6523985 0.2338977 + 87000 17.297387 -0.36290631 0.67031988 3.9566445 4.6234059 -2.8008118 0.22786876 + 88000 17.179923 -0.40756603 1.0448818 3.4777257 4.454146 -2.420876 0.18845717 + 89000 17.548178 -1.2104623 0.81223923 3.8553959 4.8092953 -2.3606086 0.16057241 + 90000 18.203445 -1.2476535 0.93776844 3.3519306 4.5880767 -2.3299626 0.13273664 + 91000 17.577661 -0.9536919 0.98278572 3.6805268 4.269043 -2.2758847 0.16458677 + 92000 17.249982 -1.2620718 1.2379068 4.077245 4.6893055 -2.3623079 0.080584665 + 93000 17.263474 -1.1194017 0.56075789 3.9937658 4.9398469 -2.458799 0.1178667 + 94000 17.794002 -0.94808955 0.82296171 3.4988835 4.723922 -2.4525227 0.093849723 + 95000 17.380526 -1.3184326 1.2273125 4.01341 4.3749028 -2.1577427 0.12183053 + 96000 17.421883 -1.0247407 0.98739686 4.1656417 4.5509065 -2.5533884 0.15050166 + 97000 18.097453 -0.82643049 0.58678318 3.5934164 4.2844244 -2.187686 0.1173314 + 98000 17.110826 -0.9875292 1.1047966 3.5373119 4.9434687 -2.3951197 0.051018748 + 99000 17.497671 -0.72505537 1.1343346 3.3335263 4.7133241 -2.3170405 0.18322857 + 100000 17.502653 -1.2246734 0.85121721 4.132924 4.6912393 -2.605162 0.24425609 +Loop time of 2.20757 on 1 procs for 100000 steps with 34 atoms + +Performance: 7827.606 ns/day, 0.003 hours/ns, 45298.646 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.80344 | 0.80344 | 0.80344 | 0.0 | 36.39 +Bond | 1.0867 | 1.0867 | 1.0867 | 0.0 | 49.22 +Neigh | 0.0081377 | 0.0081377 | 0.0081377 | 0.0 | 0.37 +Comm | 0.017823 | 0.017823 | 0.017823 | 0.0 | 0.81 +Output | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.05 +Modify | 0.21444 | 0.21444 | 0.21444 | 0.0 | 9.71 +Other | | 0.07595 | | | 3.44 + +Nlocal: 34 ave 34 max 34 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 395 ave 395 max 395 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 395 +Ave neighs/atom = 11.6176 +Ave special neighs/atom = 9.52941 +Neighbor list builds = 230 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/cmap/log.27Nov18.cmap.g++.4 b/examples/cmap/log.27Nov18.cmap.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..63d94b86c826529bcb89022bc2eb3869976bb84d --- /dev/null +++ b/examples/cmap/log.27Nov18.cmap.g++.4 @@ -0,0 +1,207 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016 + +units real +neigh_modify delay 2 every 1 +#newton off + +boundary p p p + +atom_style full +bond_style harmonic +angle_style charmm +dihedral_style charmmfsw +improper_style harmonic + +pair_style lj/charmmfsw/coul/charmmfsh 8 12 +Switching to CHARMM coulomb energy conversion constant (src/MOLECULE/pair_lj_charmmfsw_coul_charmmfsh.cpp:55) +pair_modify mix arithmetic + +fix cmap all cmap charmm22.cmap +Reading potential file charmm22.cmap with DATE: 2016-09-26 +fix_modify cmap energy yes + +read_data gagg.data fix cmap crossterm CMAP + orthogonal box = (-34.4147 -36.1348 -39.3491) to (45.5853 43.8652 40.6509) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 34 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 12 = max dihedrals/atom + scanning impropers ... + 1 = max impropers/atom + reading bonds ... + 33 bonds + reading angles ... + 57 angles + reading dihedrals ... + 75 dihedrals + reading impropers ... + 7 impropers + 4 = max # of 1-2 neighbors + 7 = max # of 1-3 neighbors + 13 = max # of 1-4 neighbors + 16 = max # of special neighbors + +special_bonds charmm +fix 1 all nve + +#fix 1 all nvt temp 300 300 100.0 +#fix 2 all shake 1e-9 500 0 m 1.0 + +velocity all create 0.0 12345678 dist uniform + +thermo 1000 +thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp +timestep 2.0 + +run 100000 +Neighbor list info ... + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmmfsw/coul/charmmfsh, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 14.94 | 15.57 | 16.2 Mbytes +Step E_coul E_vdwl E_bond E_angle E_dihed f_cmap E_impro + 0 16.28796 -0.85933785 1.2470497 4.8441789 4.5432816 -1.473352 0.10453023 + 1000 18.817034 -0.84376064 0.78927748 2.7554954 4.4369572 -2.7762224 0.12700913 + 2000 18.091506 -1.0458619 0.72328506 3.0956514 4.6724302 -2.3582544 0.22717594 + 3000 17.841047 -1.2177066 0.72658478 2.6693344 5.4322049 -2.0735857 0.075472354 + 4000 16.203768 -0.43010212 0.99813471 3.9020929 5.2015958 -2.562376 0.17393693 + 5000 17.74278 -0.58387686 0.9095749 3.4440437 4.5474453 -2.3771369 0.12369887 + 6000 18.84065 -1.5987004 0.81046711 2.9214019 4.5243733 -2.3180496 0.12365723 + 7000 18.84546 -0.96510756 0.57164583 3.0069325 4.6579161 -2.8966842 0.186473 + 8000 16.965729 -0.85937109 0.62698075 3.6416157 5.2427548 -2.4812956 0.14018019 + 9000 16.847152 -0.23916171 0.76630294 3.8009862 4.406686 -2.2021529 0.17987959 + 10000 17.553634 -1.2829064 1.1657706 3.91235 5.0547763 -2.9598949 0.34416627 + 11000 17.985844 -1.546548 0.84770734 3.3368355 5.6621242 -2.6329556 0.24353209 + 12000 17.803315 -1.0407428 0.74246591 3.6148861 4.7651023 -2.5084818 0.10619443 + 13000 18.979298 -1.3899069 0.54140353 2.824908 4.7549927 -2.5037439 0.1195534 + 14000 17.009076 -0.79641495 0.94514807 3.8784683 4.5107542 -2.2861686 0.076775119 + 15000 16.527651 -0.10009622 0.73467885 3.6878968 5.0899041 -2.6692893 0.18460865 + 16000 18.604151 -1.2210802 0.73655927 3.5718605 4.2964962 -2.1189359 0.14449313 + 17000 18.546852 -1.4467993 0.87198724 3.1105181 4.4184817 -2.1495741 0.051004484 + 18000 18.269987 -0.90581341 0.7831269 3.2002375 4.2239607 -2.0289403 0.067912952 + 19000 18.365165 -1.5425052 0.84132905 3.5171046 4.582444 -2.3624811 0.15993488 + 20000 17.919207 -0.79257338 0.83410115 3.3693164 4.4968189 -2.7465541 0.1841698 + 21000 16.278922 -0.44214815 1.0902282 4.1142335 4.6450522 -2.4508096 0.14648872 + 22000 17.980488 -1.1391025 0.8652074 3.3488636 4.6605505 -2.4768211 0.082465921 + 23000 18.89971 -1.3694963 0.64862919 3.3841726 4.4302445 -2.2592268 0.13555028 + 24000 17.161166 -0.55945806 0.69448645 3.4675689 5.0748468 -2.5837022 0.2986302 + 25000 17.156172 -0.68212797 0.95625815 3.9473369 4.6696376 -2.597154 0.27829376 + 26000 17.825866 -0.73781842 0.75572313 3.303994 4.6064489 -2.4678257 0.1101394 + 27000 18.616198 -1.1970872 0.74929218 2.7266748 4.5928796 -2.3031488 0.10452726 + 28000 17.263879 -1.1343882 1.3560474 3.5869107 4.954875 -2.3468498 0.055318117 + 29000 18.218484 -0.64810872 0.68572616 3.3763474 4.5347093 -2.5532561 0.044134638 + 30000 17.213834 -1.1463665 0.81650849 4.5021522 4.5992871 -2.40695 0.04205291 + 31000 17.8559 -0.99467757 0.71511439 3.5755686 4.9305642 -2.6691079 0.15067927 + 32000 17.632612 -0.8302854 1.2248328 3.4735959 4.6212801 -2.7231143 0.34288338 + 33000 17.176657 -0.64567669 0.97026796 3.3935778 4.5587216 -2.2673303 0.14591296 + 34000 17.928014 -0.78865694 0.54309368 3.508016 4.7763531 -2.4383684 0.18688827 + 35000 17.961344 -1.3258434 0.79791264 3.6021659 4.7174496 -2.4153924 0.14281974 + 36000 17.363519 -0.87152419 0.86057615 3.9176779 4.3965038 -2.1041204 0.12738842 + 37000 16.06135 -1.0007854 1.3152379 4.9256357 4.4181047 -2.2698823 0.20913478 + 38000 16.980479 -0.95646429 0.81311125 3.9783382 5.1047807 -2.5399437 0.20183215 + 39000 18.494869 -0.90369184 0.71368 2.9713413 4.7252974 -2.4204755 0.15716213 + 40000 17.879106 -0.86166372 0.89882312 3.4726397 4.3971385 -2.3460741 0.13021249 + 41000 18.035763 -1.2809432 0.91931903 3.4005222 4.5201606 -2.411653 0.10482408 + 42000 17.688254 -1.0984284 0.93541053 3.723003 4.6284132 -2.2978157 0.098932073 + 43000 17.162211 -1.2347977 1.0781323 4.0892528 4.6269303 -2.3550598 0.05480233 + 44000 17.368788 -0.62753591 0.95568557 3.2537525 4.6683551 -2.316093 0.17116275 + 45000 17.28803 -0.76881568 0.92524577 3.6089685 4.3707256 -2.2940853 0.054227805 + 46000 17.659642 -1.0636933 0.62134856 3.7988149 4.642663 -2.2567824 0.059618876 + 47000 17.520356 -0.73678104 0.65813025 3.5138815 4.6758778 -2.2989321 0.099899312 + 48000 16.812802 -0.88677379 0.9634123 3.5723247 5.1067533 -2.3228969 0.1375947 + 49000 16.689302 -0.84108162 0.97663708 4.5288711 4.2042907 -2.0960932 0.12712083 + 50000 17.34708 -0.99417589 0.74282621 4.0884892 4.4655725 -2.3445562 0.040137606 + 51000 18.386747 -1.4258618 0.7415682 3.5702618 4.3472793 -2.3531028 0.076627832 + 52000 18.62586 -1.3545312 0.8226399 2.8749248 4.6581056 -2.1415891 0.074885964 + 53000 18.142099 -1.0903937 1.0355955 3.39219 4.3761473 -2.3714216 0.12991324 + 54000 18.452949 -1.2117507 0.79702906 3.0176388 4.4872416 -2.3195176 0.073698473 + 55000 17.317369 -0.89629461 0.7135235 4.0285995 4.8471482 -2.3306208 0.067829904 + 56000 17.331139 -0.70400555 0.92933471 3.1428751 5.1938451 -2.3960347 0.10207963 + 57000 17.769688 -0.69097945 0.6761737 3.6233451 4.3309071 -2.588033 0.33444943 + 58000 17.808019 -0.50062525 0.84330344 3.0780006 4.4191107 -2.2626852 0.23176683 + 59000 16.974427 -0.22275961 1.1171381 3.6002905 4.8457806 -2.4506404 0.086485736 + 60000 18.426097 -1.1640712 0.89526359 3.0738119 4.3475275 -2.2585607 0.17344541 + 61000 18.347861 -1.1389796 0.94799071 3.3858595 4.3778565 -2.4264935 0.022565214 + 62000 17.472407 -0.054270199 0.78119769 3.5192829 4.5922308 -2.7152004 0.077668809 + 63000 18.451352 -0.99265328 0.65501446 3.1607389 4.4871585 -2.3972756 0.1095194 + 64000 17.664837 -1.3148668 0.94502551 3.7697825 4.6332111 -2.4479629 0.2841013 + 65000 17.857844 -0.82183909 0.94533467 3.3987595 4.7509642 -2.9322189 0.15667848 + 66000 16.809282 -0.11096144 0.79005552 4.2974065 4.667357 -2.85833 0.08678995 + 67000 18.331716 -0.77668223 0.85848669 2.630497 4.6984372 -2.6328844 0.20335427 + 68000 17.818595 -0.93709899 0.87885516 3.3973927 4.4542279 -2.2667437 0.18791512 + 69000 18.115509 -1.440213 1.347904 3.3737104 4.3392351 -2.3748603 0.15273089 + 70000 17.230663 -0.76722679 0.77580436 3.920298 4.3064374 -2.057197 0.1064338 + 71000 17.972819 -0.56240735 0.69337989 3.2513062 4.5245288 -2.5597279 0.27216928 + 72000 18.432872 -1.3313091 0.84535471 3.1727393 4.483952 -2.4128395 0.1378963 + 73000 17.697723 -0.97837773 1.0529842 3.8074009 4.72378 -2.7174621 0.17825868 + 74000 18.504521 -1.1231346 0.88277801 3.0479334 4.3481094 -2.2732739 0.086093125 + 75000 17.934978 -1.4213334 0.9145673 3.8583169 4.5864462 -2.3243695 0.081450732 + 76000 18.508287 -0.98310739 0.64131006 3.2474703 4.4350548 -2.2768941 0.11216496 + 77000 16.846831 -1.1997156 0.97525037 4.5115234 4.4822983 -2.2271894 0.15009063 + 78000 18.298764 -0.89093904 1.151268 2.9546969 4.5531473 -2.6022807 0.17136053 + 79000 17.440102 -0.84471365 0.79902079 3.7146172 4.5874272 -2.3161711 0.074592893 + 80000 16.96787 -0.76797183 1.1525337 3.4597685 5.140513 -2.6897182 0.21382322 + 81000 17.081167 -1.0035883 0.9417994 4.3325391 4.7180405 -2.6083103 0.19511734 + 82000 16.507622 -1.05195 1.1260094 4.2926577 4.7646789 -2.4006964 0.14462259 + 83000 17.693074 -0.86921671 0.78469232 3.2635421 4.7625581 -2.1472473 0.089898176 + 84000 17.485199 -0.63086362 0.84462236 3.7419011 4.3478352 -2.2855255 0.12993625 + 85000 17.791978 -1.2653364 0.83896065 3.8569475 4.7233956 -2.4464365 0.10326311 + 86000 17.859089 -0.81401354 0.81139105 3.4899076 4.5074402 -2.3756207 0.13928587 + 87000 17.922335 -1.381674 1.1201002 4.0246458 4.8013529 -3.0706282 0.14319694 + 88000 17.891848 -1.1065441 0.95945646 3.8687633 4.2747388 -2.2353028 0.2196999 + 89000 17.618833 -0.74803168 1.0695045 2.8694377 4.9185961 -2.2867946 0.14163937 + 90000 18.321207 -1.332528 0.81671672 3.921007 4.2555562 -2.4712797 0.071633057 + 91000 18.553104 -1.3004122 0.9317915 3.1911912 4.3221185 -2.2542173 0.090485864 + 92000 17.39548 -0.87272071 0.96671708 3.8750471 4.3904352 -2.5461358 0.1301959 + 93000 17.706773 -1.0859407 0.96681042 3.5302332 4.5674911 -2.2899428 0.051797638 + 94000 18.315271 -1.0896814 0.82594056 3.253212 4.6972747 -2.3528794 0.14073237 + 95000 17.512959 -1.2251671 1.1726435 3.870858 4.2950784 -2.3334602 0.063946067 + 96000 17.196402 -1.350795 1.0149203 4.5463081 4.46194 -2.2969009 0.057997074 + 97000 18.119424 -1.1822278 1.0710466 2.9669136 4.5028366 -2.3136825 0.10116804 + 98000 18.611528 -1.1675308 0.86166718 3.8663186 4.5385301 -3.2887663 0.17772415 + 99000 17.221377 -0.72476724 1.0463603 3.2816006 4.9591142 -2.6471303 0.23335447 + 100000 17.500556 -1.0148716 1.2155656 3.5359122 4.5111603 -2.2594507 0.14328565 +Loop time of 2.16745 on 4 procs for 100000 steps with 34 atoms + +Performance: 7972.502 ns/day, 0.003 hours/ns, 46137.167 timesteps/s +94.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.058708 | 0.22252 | 0.54183 | 40.5 | 10.27 +Bond | 0.038348 | 0.31503 | 0.66653 | 48.0 | 14.53 +Neigh | 0.0070002 | 0.007808 | 0.0096803 | 1.2 | 0.36 +Comm | 0.42884 | 1.1121 | 1.5566 | 42.8 | 51.31 +Output | 0.002564 | 0.0036213 | 0.0063593 | 2.6 | 0.17 +Modify | 0.036094 | 0.12956 | 0.22792 | 25.9 | 5.98 +Other | | 0.3768 | | | 17.38 + +Nlocal: 8.5 ave 15 max 2 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 25.5 ave 32 max 19 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 98.75 ave 271 max 18 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 395 +Ave neighs/atom = 11.6176 +Ave special neighs/atom = 9.52941 +Neighbor list builds = 236 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/colloid/log.27Nov18.colloid.g++.1 b/examples/colloid/log.27Nov18.colloid.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..7eae97eff693a45caa1efdd7c76a4ffb112873b6 --- /dev/null +++ b/examples/colloid/log.27Nov18.colloid.g++.1 @@ -0,0 +1,153 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Big colloid particles and small LJ particles + +units lj +atom_style sphere +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 900 atoms + Time spent = 0.000598431 secs + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +set type 1 mass 9 + 39 settings made for mass +set type 2 mass 1 + 861 settings made for mass + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +comm_modify mode multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +#dump 1 all atom 1000 dump.colloid + +#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 + +#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5 + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13.5 + ghost atom cutoff = 13.5 + binsize = 1.75, bins = 172 172 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair colloid, perpetual + attributes: half, newton on + pair build: half/multi/newton + stencil: half/multi/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.445 | 4.445 | 4.445 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161 + 2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439 + 3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31 + 4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657 + 5000 2.1541368 0.0068842503 2.1586276 0.07471981 28571.492 + 6000 2.1113173 0.0024196693 2.1113911 0.091799816 21611.61 + 7000 2.0788416 0.0060975475 2.0826293 0.11638141 17868.699 + 8000 2.0587325 0.011431711 2.0678767 0.136977 15515.134 + 9000 2.0608274 0.00084150047 2.0593791 0.1448357 13890.944 + 10000 2.0446145 0.016230031 2.0585728 0.17785946 12557.927 + 11000 2.0481772 0.008961682 2.0548631 0.1925805 11482.879 + 12000 2.0536702 0.0065675004 2.0579558 0.19987216 10543.356 + 13000 2.0483659 0.0071445135 2.0532344 0.22867229 9777.939 + 14000 2.0334727 0.020440289 2.0516536 0.25700656 9138.0619 + 15000 2.0221794 0.032212195 2.0521448 0.28477019 8585.7952 + 16000 2.029058 0.024040298 2.0508438 0.28585812 8095.1269 + 17000 2.0270567 0.025118634 2.049923 0.30905216 7689.7819 + 18000 2.0123899 0.037421737 2.0475757 0.3636938 7364.3469 + 19000 2.019082 0.032220518 2.0490591 0.35887838 7063.0831 + 20000 2.0383387 0.013928928 2.0500028 0.35029696 6810.6189 + 21000 2.0113975 0.039874446 2.0490371 0.41652382 6555.842 + 22000 2.0292399 0.029463117 2.0564483 0.40823941 6292.2335 + 23000 2.0271279 0.033537888 2.0584134 0.4359853 6051.2547 + 24000 2.0075928 0.044388917 2.0497511 0.46590892 5890.69 + 25000 2.0345451 0.017490239 2.0497748 0.44508598 5798.4911 + 26000 1.9933171 0.070984054 2.0620863 0.53325353 5618.279 + 27000 2.0437208 0.022615819 2.0640658 0.50130607 5440.3246 + 28000 2.0101461 0.054907742 2.0628204 0.55318766 5304.6714 + 29000 2.0231122 0.043194685 2.0640589 0.54438745 5197.9144 + 30000 2.0036611 0.062982451 2.0644173 0.5791539 5071.4318 + 31000 2.0118619 0.055674047 2.0653006 0.63370324 4956.3038 + 32000 2.0291738 0.035314054 2.0622333 0.59475403 4852.8359 + 33000 1.9954345 0.075707165 2.0689245 0.6809065 4761.5146 + 34000 2.0141897 0.04990827 2.0618599 0.61183102 4681.1535 + 35000 2.0002914 0.072549616 2.0706185 0.78205667 4595.2138 + 36000 2.0048956 0.065248982 2.067917 0.74763198 4502.7759 + 37000 2.0229016 0.049698006 2.070352 0.6949933 4422.5382 + 38000 2.0291924 0.048408539 2.0753463 0.67746901 4353.6336 + 39000 2.0057251 0.071071345 2.0745679 0.781985 4293.9239 + 40000 2.0314588 0.052600075 2.0818017 0.71759858 4247.5894 + 41000 2.0229153 0.059717009 2.0803846 0.73068778 4179.9404 + 42000 2.003508 0.080215578 2.0814975 0.81505369 4124.3279 + 43000 2.0034351 0.079898162 2.0811072 0.81862672 4075.4928 + 44000 2.0151423 0.074554369 2.0874576 0.84679645 4014.0973 + 45000 2.0210784 0.073589668 2.0924224 0.82507573 3960.3663 + 46000 2.0192162 0.069599489 2.0865721 0.87813695 3915.513 + 47000 2.019728 0.071103706 2.0885875 0.90918917 3864.3408 + 48000 2.0138563 0.073940136 2.0855588 0.86312211 3819.3487 + 49000 2.0257679 0.066368453 2.0898855 0.99155677 3794.5614 + 50000 2.0054884 0.089153801 2.0924139 0.99114819 3770.4528 +Loop time of 9.13278 on 1 procs for 50000 steps with 900 atoms + +Performance: 2365106.031 tau/day, 5474.782 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.0125 | 4.0125 | 4.0125 | 0.0 | 43.93 +Neigh | 1.4242 | 1.4242 | 1.4242 | 0.0 | 15.59 +Comm | 0.45633 | 0.45633 | 0.45633 | 0.0 | 5.00 +Output | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.01 +Modify | 2.8978 | 2.8978 | 2.8978 | 0.0 | 31.73 +Other | | 0.3412 | | | 3.74 + +Nlocal: 900 ave 900 max 900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 571 ave 571 max 571 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5952 ave 5952 max 5952 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5952 +Ave neighs/atom = 6.61333 +Neighbor list builds = 3099 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/colloid/log.27Nov18.colloid.g++.4 b/examples/colloid/log.27Nov18.colloid.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..af1e412ae96993ce80b1544daf789a3dc2cbf584 --- /dev/null +++ b/examples/colloid/log.27Nov18.colloid.g++.4 @@ -0,0 +1,153 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Big colloid particles and small LJ particles + +units lj +atom_style sphere +dimension 2 + +lattice sq 0.01 +Lattice spacing in x,y,z = 10 10 10 +region box block 0 30 0 30 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -5) to (300 300 5) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 900 atoms + Time spent = 0.000492334 secs + +set group all type/fraction 2 0.96 23984 + 861 settings made for type/fraction + +set type 1 mass 9 + 39 settings made for mass +set type 2 mass 1 + 861 settings made for mass + +velocity all create 1.44 87287 loop geom + +# multi neighbor and comm for efficiency + +neighbor 1 multi +neigh_modify delay 0 +comm_modify mode multi + +# colloid potential + +pair_style colloid 12.5 +pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 +pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 +pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 + +fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +#dump 1 all atom 1000 dump.colloid + +#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 + +#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 +#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5 + +thermo_style custom step temp epair etotal press vol +thermo 1000 + +timestep 0.005 + +run 50000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13.5 + ghost atom cutoff = 13.5 + binsize = 1.75, bins = 172 172 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair colloid, perpetual + attributes: half, newton on + pair build: half/multi/newton + stencil: half/multi/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.344 | 4.344 | 4.345 Mbytes +Step Temp E_pair TotEng Press Volume + 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 + 1000 1.9572809 -0.00036743274 1.9547388 0.017982269 98935.161 + 2000 2.068567 -0.0010518227 2.0652168 0.019466739 96307.439 + 3000 2.1787472 0.0045846363 2.180911 0.029249545 68560.31 + 4000 2.1979309 0.0017234058 2.1972121 0.048831814 42699.657 + 5000 2.1541368 0.0068842504 2.1586276 0.07471981 28571.492 + 6000 2.1113175 0.0024194723 2.1113911 0.091799767 21611.61 + 7000 2.0788795 0.0060577432 2.0826274 0.11639395 17868.707 + 8000 2.0537762 0.01651572 2.0680099 0.13601134 15517.28 + 9000 2.0427394 0.019556597 2.0600262 0.15430942 13881.26 + 10000 2.050769 0.010396598 2.058887 0.16312819 12594.101 + 11000 2.0439348 0.018189464 2.0598533 0.2172647 11494.35 + 12000 2.0493504 0.010908719 2.0579821 0.21333624 10567.11 + 13000 2.0474606 0.013141328 2.0583269 0.2321885 9768.8239 + 14000 2.0370325 0.020936303 2.0557055 0.27034432 9105.9607 + 15000 2.0077835 0.045753549 2.0513062 0.3078643 8580.9799 + 16000 2.0184593 0.035585101 2.0518017 0.28738263 8120.9005 + 17000 2.0071721 0.044732393 2.0496743 0.32368949 7762.8875 + 18000 2.0085194 0.043117932 2.0494056 0.35526658 7442.6597 + 19000 2.0263547 0.029022667 2.0531258 0.3691966 7124.1683 + 20000 2.0285624 0.03264145 2.0589499 0.39783282 6810.1273 + 21000 2.0212924 0.039016129 2.0580626 0.42089074 6535.8717 + 22000 2.0285415 0.030259995 2.0565475 0.42080619 6301.8013 + 23000 2.0344885 0.02346797 2.0556959 0.4345206 6100.1797 + 24000 2.0219939 0.031317084 2.0510643 0.41301645 5921.1948 + 25000 2.034277 0.023680834 2.0556976 0.47443175 5749.5789 + 26000 2.0143035 0.051903569 2.063969 0.47278476 5570.3177 + 27000 2.0091763 0.054826231 2.0617701 0.53731629 5405.5081 + 28000 2.0306603 0.030512009 2.058916 0.50158605 5292.5739 + 29000 1.9905878 0.063609393 2.0519854 0.62105081 5217.6324 + 30000 2.0047307 0.057002418 2.0595056 0.59872107 5125.6009 + 31000 2.0076871 0.064365243 2.0698216 0.56914126 4971.7382 + 32000 2.0399769 0.031886115 2.0695964 0.55523269 4850.6347 + 33000 2.0196607 0.042847913 2.0602646 0.5749789 4770.7458 + 34000 2.0079696 0.067168038 2.0729066 0.70228842 4704.8088 + 35000 2.0264945 0.043126775 2.0673696 0.62754917 4625.3307 + 36000 2.029471 0.050993168 2.0782092 0.65985012 4513.2576 + 37000 2.0211356 0.053873626 2.0727635 0.75743646 4426.8691 + 38000 1.9933609 0.08028105 2.0714271 0.729473 4388.5022 + 39000 2.0046836 0.076855879 2.079312 0.83705993 4291.7229 + 40000 2.0321953 0.046360451 2.0762978 0.71726696 4229.9223 + 41000 2.0332458 0.051512927 2.0824996 0.78613181 4157.4167 + 42000 1.9750553 0.097198273 2.0700591 0.84569229 4123.0833 + 43000 2.0234742 0.056757566 2.0779835 0.78732804 4096.6281 + 44000 1.9966481 0.094296711 2.0887263 0.86811037 4021.0355 + 45000 2.0099144 0.077843813 2.085525 0.87222128 3961.2649 + 46000 1.9959281 0.090282388 2.0839928 0.90564582 3916.4041 + 47000 2.0174181 0.067872225 2.0830488 0.86559533 3889.8008 + 48000 2.0066047 0.094875259 2.0992504 0.99089696 3835.3328 + 49000 2.0031392 0.094024663 2.0949381 1.0600075 3789.3375 + 50000 2.0307693 0.059124989 2.0876379 0.85398261 3770.4556 +Loop time of 4.0156 on 4 procs for 50000 steps with 900 atoms + +Performance: 5379021.062 tau/day, 12451.438 timesteps/s +94.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8857 | 0.95678 | 0.99748 | 4.6 | 23.83 +Neigh | 0.34187 | 0.39239 | 0.42858 | 5.1 | 9.77 +Comm | 0.95431 | 1.0287 | 1.1204 | 6.3 | 25.62 +Output | 0.0010757 | 0.0037161 | 0.011632 | 7.5 | 0.09 +Modify | 1.3279 | 1.3522 | 1.3823 | 1.7 | 33.67 +Other | | 0.2818 | | | 7.02 + +Nlocal: 225 ave 251 max 186 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 302.75 ave 330 max 288 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Neighs: 1487.5 ave 1689 max 1191 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 5950 +Ave neighs/atom = 6.61111 +Neighbor list builds = 3097 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/colloid/log.5Oct16.colloid.g++.1 b/examples/colloid/log.5Oct16.colloid.g++.1 deleted file mode 100644 index e4c31be12485a6d32d52f491aa18e9d78b492af8..0000000000000000000000000000000000000000 --- a/examples/colloid/log.5Oct16.colloid.g++.1 +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (5 Oct 2016) -# Big colloid particles and small LJ particles - -units lj -atom_style sphere -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 861 settings made for type/fraction - -set type 1 mass 9 - 39 settings made for mass -set type 2 mass 1 - 861 settings made for mass - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -comm_modify mode multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -#dump 1 all atom 1000 dump.colloid - -#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 -#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 - -#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 -#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5 - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.5 - ghost atom cutoff = 13.5 - binsize = 1.75 -> bins = 172 172 6 -Memory usage per processor = 3.86192 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 - 1000 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011 - 2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014 - 3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78 - 4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579 - 5000 2.1407629 0.016107912 2.1544922 0.076141728 28576.1 - 6000 2.1131357 0.00050904012 2.1112969 0.095060602 21598.175 - 7000 2.0717026 0.013639823 2.0830406 0.11782618 17864.757 - 8000 2.0557671 0.015637275 2.0691201 0.13461012 15542.602 - 9000 2.052181 0.011294709 2.0611955 0.15150744 13852.149 - 10000 2.0531753 0.005995461 2.0568894 0.17005868 12487.961 - 11000 2.0458212 0.013960278 2.0575083 0.18853479 11391.15 - 12000 2.0405323 0.01846093 2.056726 0.20856764 10532.913 - 13000 2.0169788 0.041436672 2.0561744 0.23593917 9743.2413 - 14000 2.0381291 0.017030208 2.0528947 0.23907374 9093.804 - 15000 2.0400498 0.010140701 2.0479238 0.27667462 8571.3248 - 16000 2.0280005 0.024278921 2.0500261 0.31642444 8133.8701 - 17000 2.0330813 0.018237365 2.0490597 0.30128788 7764.8228 - 18000 2.0239878 0.02723825 2.0489771 0.30818234 7455.765 - 19000 2.0213402 0.035515393 2.0546096 0.39654991 7096.9286 - 20000 2.024466 0.032163441 2.0543801 0.37550172 6782.3498 - 21000 2.033932 0.017240839 2.0489129 0.39674508 6520.0345 - 22000 2.0204921 0.033630164 2.0518773 0.41617948 6306.7194 - 23000 2.0103922 0.046109389 2.0542679 0.44503939 6108.8439 - 24000 2.0063543 0.049507774 2.0536328 0.4949354 5923.2093 - 25000 1.9953872 0.066107231 2.0592773 0.5424389 5746.6695 - 26000 2.0416248 0.020853398 2.0602097 0.46642685 5593.8186 - 27000 2.0280574 0.037040684 2.0628447 0.49730884 5433.376 - 28000 2.0039648 0.055918617 2.0576568 0.56893257 5281.5584 - 29000 2.0042398 0.056161548 2.0581744 0.55361133 5164.0991 - 30000 2.031788 0.030776854 2.0603073 0.58478846 5056.2821 - 31000 2.0220647 0.044025601 2.0638435 0.60571441 4939.9798 - 32000 2.0115578 0.0548283 2.064151 0.62749615 4859.2601 - 33000 1.9905768 0.071616735 2.0599817 0.64066244 4787.7818 - 34000 2.0209823 0.052197269 2.0709341 0.68260584 4705.5825 - 35000 1.995165 0.078611977 2.0715601 0.69333031 4599.9346 - 36000 1.994471 0.079545726 2.0718006 0.7510532 4523.7494 - 37000 1.9939754 0.083417982 2.0751779 0.73746747 4449.8485 - 38000 1.9808613 0.098188975 2.0768493 0.89305039 4362.0588 - 39000 2.0056223 0.070537588 2.0739314 0.75049166 4320.201 - 40000 2.0490165 0.033488307 2.0802281 0.71809099 4259.8017 - 41000 2.0170375 0.066555481 2.0813519 0.80145545 4165.276 - 42000 2.034609 0.050123688 2.082472 0.7318767 4099.5342 - 43000 2.027217 0.053657298 2.0786218 0.79779536 4050.1962 - 44000 2.0107551 0.07427185 2.0827928 0.88949517 4022.2995 - 45000 2.035579 0.054511708 2.087829 0.85058092 3982.0592 - 46000 1.9855666 0.1079948 2.0913552 0.96268676 3937.279 - 47000 1.9938397 0.095380271 2.0870046 0.94036115 3882.9266 - 48000 2.0056151 0.087885527 2.0912722 0.94935203 3824.2309 - 49000 2.0079615 0.089440768 2.0951712 0.97596247 3781.8079 - 50000 1.9875181 0.10628651 2.0915963 1.1315334 3749.1501 -Loop time of 8.34943 on 1 procs for 50000 steps with 900 atoms - -Performance: 2587004.175 tau/day, 5988.436 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.9819 | 3.9819 | 3.9819 | 0.0 | 47.69 -Neigh | 1.3743 | 1.3743 | 1.3743 | 0.0 | 16.46 -Comm | 0.31324 | 0.31324 | 0.31324 | 0.0 | 3.75 -Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 -Modify | 2.3748 | 2.3748 | 2.3748 | 0.0 | 28.44 -Other | | 0.3047 | | | 3.65 - -Nlocal: 900 ave 900 max 900 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 548 ave 548 max 548 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 6073 ave 6073 max 6073 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 6073 -Ave neighs/atom = 6.74778 -Neighbor list builds = 3122 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:08 diff --git a/examples/colloid/log.5Oct16.colloid.g++.4 b/examples/colloid/log.5Oct16.colloid.g++.4 deleted file mode 100644 index d3ce81928621ce29ed677b4be0605a18c7db3e99..0000000000000000000000000000000000000000 --- a/examples/colloid/log.5Oct16.colloid.g++.4 +++ /dev/null @@ -1,146 +0,0 @@ -LAMMPS (5 Oct 2016) -# Big colloid particles and small LJ particles - -units lj -atom_style sphere -dimension 2 - -lattice sq 0.01 -Lattice spacing in x,y,z = 10 10 10 -region box block 0 30 0 30 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -5) to (300 300 5) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 900 atoms - -set group all type/fraction 2 0.96 23984 - 861 settings made for type/fraction - -set type 1 mass 9 - 39 settings made for mass -set type 2 mass 1 - 861 settings made for mass - -velocity all create 1.44 87287 loop geom - -# multi neighbor and comm for efficiency - -neighbor 1 multi -neigh_modify delay 0 -comm_modify mode multi - -# colloid potential - -pair_style colloid 12.5 -pair_coeff 1 1 1.0 1.0 5.0 5.0 12.5 -pair_coeff 1 2 5.0 1.0 5.0 0.0 7.0 -pair_coeff 2 2 10.0 1.0 0.0 0.0 2.5 - -fix 1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -#dump 1 all atom 1000 dump.colloid - -#dump 2 all image 1000 image.*.jpg type type # zoom 1.5 center d 0.5 0.5 0.5 -#dump_modify 2 pad 5 adiam 1 5.0 adiam 2 1.5 - -#dump 3 all movie 1000 movie.mpg type type # zoom 1.5 center d 0.5 0.5 0.5 -#dump_modify 3 pad 5 adiam 1 5.0 adiam 2 1.5 - -thermo_style custom step temp epair etotal press vol -thermo 1000 - -timestep 0.005 - -run 50000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.5 - ghost atom cutoff = 13.5 - binsize = 1.75 -> bins = 172 172 6 -Memory usage per processor = 3.76692 Mbytes -Step Temp E_pair TotEng Press Volume - 0 1.44 -2.2136534e-06 1.4383978 0.014383923 90000 - 1000 1.9572355 -0.00037176804 1.954689 0.017979461 98945.011 - 2000 2.0686234 -0.0010137498 2.0653112 0.01947028 96310.014 - 3000 2.1785689 0.0049562211 2.1811045 0.029298361 68537.78 - 4000 2.200053 0.00039100896 2.1979995 0.048071724 42672.579 - 5000 2.1407629 0.016107891 2.1544922 0.076141723 28576.1 - 6000 2.1131348 0.00051000844 2.1112968 0.095061489 21598.174 - 7000 2.0735911 0.011894403 2.0831815 0.11729552 17864.933 - 8000 2.0619661 0.0060168177 2.0656919 0.1295732 15547.781 - 9000 2.0595354 0.0024157411 2.0596627 0.14657861 13836.694 - 10000 2.0425447 0.018278949 2.0585541 0.1740235 12474.354 - 11000 2.0460068 0.012079252 2.0558127 0.19227728 11392.874 - 12000 2.0372027 0.019110617 2.0540498 0.21648482 10523.896 - 13000 2.0416804 0.015790699 2.0552026 0.24604625 9785.1314 - 14000 2.0466943 0.0064454505 2.0508656 0.22777839 9165.8411 - 15000 2.0436536 0.015576669 2.0569595 0.28266826 8582.5053 - 16000 2.0335541 0.01998798 2.0512825 0.2894612 8114.5044 - 17000 2.0109406 0.039132968 2.0478392 0.34665262 7758.9312 - 18000 2.016964 0.038362354 2.0530852 0.37108874 7399.6774 - 19000 2.0399584 0.012731426 2.0504232 0.32979629 7081.8066 - 20000 2.0260154 0.027880228 2.0516445 0.36371005 6812.6037 - 21000 2.0321966 0.023814364 2.053753 0.36376888 6556.4552 - 22000 1.9850947 0.072749763 2.0556388 0.52542507 6293.5003 - 23000 2.0360536 0.02395391 2.0577452 0.42540507 6061.6557 - 24000 2.0237181 0.032711377 2.0541809 0.43998497 5883.2886 - 25000 2.0145711 0.042376354 2.0547091 0.54706192 5715.4423 - 26000 2.00533 0.049986982 2.0530888 0.55453953 5564.0132 - 27000 2.0266398 0.035044901 2.0594329 0.51842026 5431.0259 - 28000 2.0321757 0.029913711 2.0598314 0.49663872 5305.2909 - 29000 1.9964359 0.066498777 2.0607164 0.56461185 5174.9947 - 30000 1.982908 0.082624709 2.0633294 0.65815484 5046.1903 - 31000 2.0141773 0.049027808 2.0609671 0.58512256 4980.1474 - 32000 1.9938427 0.076695158 2.0683225 0.64309333 4844.0907 - 33000 2.012869 0.054851302 2.0654838 0.63073652 4749.9868 - 34000 1.9867827 0.083467738 2.0680429 0.7840696 4656.3038 - 35000 2.0013706 0.067630614 2.0667775 0.72991936 4566.7052 - 36000 2.0106349 0.063148106 2.071549 0.73927159 4495.7351 - 37000 2.0245299 0.053399546 2.07568 0.7189467 4423.018 - 38000 2.0133929 0.062427506 2.0735833 0.74002573 4351.9277 - 39000 1.9874796 0.088021324 2.0732926 0.79349127 4293.1815 - 40000 2.0240342 0.057908137 2.0796935 0.75182186 4235.9306 - 41000 1.9973584 0.077969812 2.0731089 0.83868109 4218.8397 - 42000 2.0034131 0.079826384 2.0810134 0.78010078 4179.2254 - 43000 2.0438594 0.047617472 2.0892059 0.77402823 4089.0577 - 44000 2.021871 0.066506327 2.0861308 0.82593265 3999.9932 - 45000 2.0052391 0.07876379 2.0817748 0.84100298 3958.8163 - 46000 2.0163501 0.073621087 2.0877308 0.8621767 3920.4982 - 47000 2.020619 0.067706551 2.0860804 0.92651509 3885.827 - 48000 2.0168306 0.082111421 2.0967011 0.9214563 3829.1155 - 49000 2.0007804 0.098241181 2.0967985 0.93140657 3755.3901 - 50000 2.0213773 0.071280328 2.0904116 0.9408025 3734.5105 -Loop time of 3.66837 on 4 procs for 50000 steps with 900 atoms - -Performance: 5888181.024 tau/day, 13630.049 timesteps/s -98.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.0038 | 1.0256 | 1.0441 | 1.4 | 27.96 -Neigh | 0.33784 | 0.35406 | 0.36994 | 2.1 | 9.65 -Comm | 0.82073 | 0.85742 | 0.88285 | 2.5 | 23.37 -Output | 0.00096369 | 0.0010209 | 0.0011663 | 0.3 | 0.03 -Modify | 1.178 | 1.1807 | 1.1825 | 0.1 | 32.19 -Other | | 0.2496 | | | 6.80 - -Nlocal: 225 ave 234 max 208 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 305.25 ave 313 max 299 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 1501.75 ave 1627 max 1408 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 6007 -Ave neighs/atom = 6.67444 -Neighbor list builds = 3071 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/comb/ffield.comb b/examples/comb/ffield.comb deleted file mode 100644 index 2e685a9ed460544688c46dbc04dcc4f4d2ffddba..0000000000000000000000000000000000000000 --- a/examples/comb/ffield.comb +++ /dev/null @@ -1,98 +0,0 @@ -# DATE: 2011-02-22 DATE: 2010-12-17 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Shan, Devine, Sinnott and Phillpot, Phys Rev B, 81, 125328 (2010) -# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys) -# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 -# -# Elements currently available: Si, Cu, Hf, Ti -# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O -# Other interactions available: Cu-Ti, Cu-Si, Si-Hf -# -# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) -# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) -# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) -# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) -# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) -# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) -# -# Multiple entries can be added to this file, LAMMPS reads the ones it needs -# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters -# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA -# 27 entries for a system containing three elements A, B and C -# These entries are in LAMMPS "metal" units -# -Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 -Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 -O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 -U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0 -# -Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -7 1 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -# -Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7 1 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -7 1 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7 1 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -# -Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 180.0 2.518789 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 109.47 0.007858 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.30 0.15 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 -# -Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.32 -Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 -# -Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32 -O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32 -Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.32 -O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.32 -Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.30 0.075 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 -# -Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 -O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 -Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 -O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 -Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 -O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.41 0.15 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 -Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7.2 0.8 0.1677645 -0.161007 -7.2 0.8 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -# -Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 -Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7.2 0.8 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 0.00 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 -O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7.2 0.8 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 diff --git a/examples/comb/ffield.comb b/examples/comb/ffield.comb new file mode 120000 index 0000000000000000000000000000000000000000..09ef443f913f3711a388a50d3bc2b8a76dbd47af --- /dev/null +++ b/examples/comb/ffield.comb @@ -0,0 +1 @@ +../../potentials/ffield.comb \ No newline at end of file diff --git a/examples/comb/ffield.comb3 b/examples/comb/ffield.comb3 deleted file mode 100644 index 3c69fe9a2bdf91bc4680ce95a360483c6bc12d9e..0000000000000000000000000000000000000000 --- a/examples/comb/ffield.comb3 +++ /dev/null @@ -1,523 +0,0 @@ - # DATE: 2014-02-01 DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013) - # ffield.comb3 file for LAMMPS/COMB3, converted from COMB3 code parameters O Cu N C H Ti Zn Zr - # Converted on: 2014-01-30 - # - # Please cite the following publication for the use of LAMMPS-COMB3. - # Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zhize Lu, Simon R. Phillpot,and Susan B. Sinnott, "Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials", Materials Science and Engineering: Reports, 74 (2013) 255-279. - # List of Changes since 2013-Sep: - # 1) CH4 has been changed. - # 2) Include ZrO2 force fields - # 3) Change correction terms from Legendre polynomials and bond bending to 6th order polynomials. - # -O O O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O O Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.1823933E+00 0.9323800E-02 -0.1534590E-01 0.1691170E-01 -0.1317600E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Cu Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O N O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O N Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O N N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.1575000E-03 0.3750000E-04 -0.4190000E-03 -0.5357000E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O N C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O N H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O N Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 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0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O H Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 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0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Ti Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Ti N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Ti C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Ti Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Ti Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Ti Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Zn O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 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0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -O Zn N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 -0.1261294E+01 0.1861535E+00 -0.1392390E-01 -0.9679700E-02 0.5166700E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu O 2 2 3 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu Cu 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4356100E-01 0.0000000E+00 0.4919500E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu N 2 2 3 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu C 2 2 1 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu H 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu Ti 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu Zn 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Cu Zr 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C O 2 1 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 -0.1098346E+00 0.4752372E+00 -0.8442600E-02 0.8754500E-02 0.3760100E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C Cu 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C N 2 1 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C C 2 1 1 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C H 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C Ti 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C Zn 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu C Zr 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H O 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H Cu 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H N 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H C 2 2 1 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H H 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H Ti 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H Zn 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu H Zr 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 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0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Cu Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N O Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Cu Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N N Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C O 3 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C Cu 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C N 3 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C C 3 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C H 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C Ti 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C Zn 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N C Zr 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N H Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Ti Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zn Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zr O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zr Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zr N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zr C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 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0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -N Zr Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O O 1 3 3 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O Cu 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 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0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O C 1 3 1 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O H 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O Ti 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O Zn 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C O Zr 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 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0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C N Zn 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 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Ti Cu 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C Ti N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 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0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C Ti Zr 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -C Zn N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 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0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu O 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu Cu 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu N 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu C 2 2 1 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu H 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu Ti 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu Zn 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Cu Zr 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 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0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C O 2 1 3 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C Cu 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C N 2 1 3 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C C 2 1 1 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6366328E+00 -0.1273266E+01 0.6366328E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C H 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5145789E+00 -0.1029158E+01 0.5145789E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C Ti 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C Zn 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H C Zr 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H H O 2 2 3 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H H Cu 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H H Ti 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H H Zn 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H H Zr 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -H Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 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0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Cu Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C Zn 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti C Zr 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti H Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.4356100E-01 0.0000000E+00 0.4919500E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Ti Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Cu Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 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0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn C Zr 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn H Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 -0.6320000E-04 0.0000000E+00 0.1327400E-02 0.0000000E+00 -0.3982300E-02 0.0000000E+00 0.2920300E-02 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zn Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.1739881E+00 0.6254329E+00 -0.1630934E+00 -0.3571056E+01 -0.5984732E+00 0.3540135E+01 0.4969000E-03 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 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0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 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0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Cu Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 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0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 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0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 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0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr C Zr 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 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0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 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0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 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0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 -Zr Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 diff --git a/examples/comb/ffield.comb3 b/examples/comb/ffield.comb3 new file mode 120000 index 0000000000000000000000000000000000000000..5adce311f5a8a696a9f4c8277ecf9678d49f7032 --- /dev/null +++ b/examples/comb/ffield.comb3 @@ -0,0 +1 @@ +../../potentials/ffield.comb3 \ No newline at end of file diff --git a/examples/comb/log.5Oct16.comb.Cu.g++.1 b/examples/comb/log.27Nov18.comb.Cu.g++.1 similarity index 80% rename from examples/comb/log.5Oct16.comb.Cu.g++.1 rename to examples/comb/log.27Nov18.comb.Cu.g++.1 index 0c419fa14210087c2bc4c53e1b366dc86b5095b7..d5a334a1b5619a97bfcec4034a3ccca724c4be7e 100644 --- a/examples/comb/log.5Oct16.comb.Cu.g++.1 +++ b/examples/comb/log.27Nov18.comb.Cu.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pure Cu crystal, structure created by LAMMPS, qeq off units metal @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 256 atoms + Time spent = 0.000869274 secs mass 1 63.54 pair_style comb @@ -42,13 +44,18 @@ thermo 1 run 10 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 6.4805 Mbytes + binsize = 6.25, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.469 | 7.469 | 7.469 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 1 10.099643 -3.5063151 -3.5076155 -3.5076155 0 27.512983 3023.4645 14.46 14.46 14.46 0 @@ -61,20 +68,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 8 10.077179 -3.5063151 -3.5076126 -3.5076126 0 28.578403 3023.4645 14.46 14.46 14.46 0 9 10.071123 -3.5063151 -3.5076118 -3.5076118 0 28.865545 3023.4645 14.46 14.46 14.46 0 10 10.06436 -3.5063151 -3.5076109 -3.5076109 0 29.186292 3023.4645 14.46 14.46 14.46 0 -Loop time of 0.244011 on 1 procs for 10 steps with 256 atoms +Loop time of 0.169334 on 1 procs for 10 steps with 256 atoms -Performance: 0.708 ns/day, 33.890 hours/ns, 40.982 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.020 ns/day, 23.519 hours/ns, 59.055 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.24357 | 0.24357 | 0.24357 | 0.0 | 99.82 +Pair | 0.16875 | 0.16875 | 0.16875 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.09 -Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.05 -Modify | 4.7445e-05 | 4.7445e-05 | 4.7445e-05 | 0.0 | 0.02 -Other | | 5.651e-05 | | | 0.02 +Comm | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.21 +Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.08 +Modify | 4.1485e-05 | 4.1485e-05 | 4.1485e-05 | 0.0 | 0.02 +Other | | 5.889e-05 | | | 0.03 Nlocal: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/comb/log.5Oct16.comb.Cu.g++.4 b/examples/comb/log.27Nov18.comb.Cu.g++.4 similarity index 80% rename from examples/comb/log.5Oct16.comb.Cu.g++.4 rename to examples/comb/log.27Nov18.comb.Cu.g++.4 index d9b3aed9b0fab9c842e63143fdc0edbfd8b9a7ef..bd3737270986499eddc53e22831d44844d18aa70 100644 --- a/examples/comb/log.5Oct16.comb.Cu.g++.4 +++ b/examples/comb/log.27Nov18.comb.Cu.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pure Cu crystal, structure created by LAMMPS, qeq off units metal @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (14.46 14.46 14.46) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 256 atoms + Time spent = 0.000329494 secs mass 1 63.54 pair_style comb @@ -42,13 +44,18 @@ thermo 1 run 10 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 3 3 3 -Memory usage per processor = 6.35565 Mbytes + binsize = 6.25, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.951 | 6.951 | 6.951 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -3.5063151 -3.5076155 -3.5076155 0 27.496055 3023.4645 14.46 14.46 14.46 0 1 10.099638 -3.5063151 -3.5076155 -3.5076155 0 27.513531 3023.4645 14.46 14.46 14.46 0 @@ -61,20 +68,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 8 10.076864 -3.5063151 -3.5076125 -3.5076125 0 28.613454 3023.4645 14.46 14.46 14.46 0 9 10.070725 -3.5063151 -3.5076118 -3.5076118 0 28.909893 3023.4645 14.46 14.46 14.46 0 10 10.063868 -3.5063151 -3.5076109 -3.5076109 0 29.241022 3023.4645 14.46 14.46 14.46 0 -Loop time of 0.0643001 on 4 procs for 10 steps with 256 atoms +Loop time of 0.0479479 on 4 procs for 10 steps with 256 atoms -Performance: 2.687 ns/day, 8.931 hours/ns, 155.521 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.604 ns/day, 6.659 hours/ns, 208.560 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.062855 | 0.063074 | 0.063304 | 0.1 | 98.09 +Pair | 0.043196 | 0.044313 | 0.045375 | 0.4 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00061822 | 0.00085837 | 0.0010862 | 0.6 | 1.33 -Output | 0.00021434 | 0.00023013 | 0.00025868 | 0.1 | 0.36 -Modify | 1.4782e-05 | 1.6153e-05 | 1.7405e-05 | 0.0 | 0.03 -Other | | 0.0001218 | | | 0.19 +Comm | 0.0020213 | 0.0028703 | 0.0042944 | 1.7 | 5.99 +Output | 0.00023198 | 0.00052303 | 0.00077415 | 0.0 | 1.09 +Modify | 1.4782e-05 | 1.657e-05 | 1.812e-05 | 0.0 | 0.03 +Other | | 0.0002254 | | | 0.47 Nlocal: 64 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1 b/examples/comb/log.27Nov18.comb.Cu2O.elastic.g++.1 similarity index 81% rename from examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1 rename to examples/comb/log.27Nov18.comb.Cu2O.elastic.g++.1 index 0a1d16e25f20a28a01c7ce4479f31eafbc7a54b9..3c44febf60cadee4f9dc0a88a9224d0d9143eea9 100644 --- a/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.1 +++ b/examples/comb/log.27Nov18.comb.Cu2O.elastic.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Cu2O crystal, qeq on, minimizes, then calculates elastic constants units metal @@ -44,31 +45,36 @@ fix 2 all qeq/comb 1 0.0001 run 2 Neighbor list info ... - 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 6.39852 Mbytes + binsize = 6.25, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.865 | 9.865 | 9.865 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568 1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568 2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 -Loop time of 0.661607 on 1 procs for 2 steps with 1296 atoms +Loop time of 0.598454 on 1 procs for 2 steps with 1296 atoms -Performance: 0.052 ns/day, 459.449 hours/ns, 3.023 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.058 ns/day, 415.593 hours/ns, 3.342 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.26068 | 0.26068 | 0.26068 | 0.0 | 39.40 +Pair | 0.17797 | 0.17797 | 0.17797 | 0.0 | 29.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 -Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 -Modify | 0.40072 | 0.40072 | 0.40072 | 0.0 | 60.57 -Other | | 4.601e-05 | | | 0.01 +Comm | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 +Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 +Modify | 0.42019 | 0.42019 | 0.42019 | 0.0 | 70.21 +Other | | 3.576e-05 | | | 0.01 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -87,15 +93,8 @@ Dangerous builds not checked unfix 1 fix 1 all box/relax aniso 0.0 vmax 0.001 minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 8.27781 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169 @@ -122,9 +121,9 @@ Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913 25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 -Loop time of 29.3376 on 1 procs for 24 steps with 1296 atoms +Loop time of 28.4763 on 1 procs for 24 steps with 1296 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -138,12 +137,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.5417 | 7.5417 | 7.5417 | 0.0 | 25.71 -Neigh | 0.071155 | 0.071155 | 0.071155 | 0.0 | 0.24 -Comm | 0.0031855 | 0.0031855 | 0.0031855 | 0.0 | 0.01 -Output | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.00 -Modify | 21.709 | 21.709 | 21.709 | 0.0 | 74.00 -Other | | 0.01167 | | | 0.04 +Pair | 5.1932 | 5.1932 | 5.1932 | 0.0 | 18.24 +Neigh | 0.078665 | 0.078665 | 0.078665 | 0.0 | 0.28 +Comm | 0.0045877 | 0.0045877 | 0.0045877 | 0.0 | 0.02 +Output | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.00 +Modify | 23.184 | 23.184 | 23.184 | 0.0 | 81.42 +Other | | 0.0143 | | | 0.05 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -163,31 +162,24 @@ min_modify dmax 0.2 line quadratic unfix 1 fix 1 all nve run 1 -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 6.65281 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.12 | 10.12 | 10.12 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914 -Loop time of 0.273439 on 1 procs for 1 steps with 1296 atoms +Loop time of 0.236144 on 1 procs for 1 steps with 1296 atoms -Performance: 0.063 ns/day, 379.776 hours/ns, 3.657 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.073 ns/day, 327.978 hours/ns, 4.235 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.14151 | 0.14151 | 0.14151 | 0.0 | 51.75 +Pair | 0.097929 | 0.097929 | 0.097929 | 0.0 | 41.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 -Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 -Modify | 0.13185 | 0.13185 | 0.13185 | 0.0 | 48.22 -Other | | 1.192e-05 | | | 0.00 +Comm | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.03 +Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.02 +Modify | 0.13809 | 0.13809 | 0.13809 | 0.0 | 58.48 +Other | | 1.216e-05 | | | 0.01 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -216,9 +208,9 @@ fix 2 all deform 1 x scale 1.0001 remap x compute perfx all stress/atom NULL pair compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) run 10 -Memory usage per processor = 7.02781 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.49 | 10.49 | 10.49 Mbytes Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 @@ -231,20 +223,20 @@ Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27 36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76 37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25 -Loop time of 1.55219 on 1 procs for 10 steps with 1296 atoms +Loop time of 1.09542 on 1 procs for 10 steps with 1296 atoms -Performance: 0.111 ns/day, 215.582 hours/ns, 6.443 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.158 ns/day, 152.141 hours/ns, 9.129 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5493 | 1.5493 | 1.5493 | 0.0 | 99.81 +Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.03 -Output | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.14 -Modify | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 -Other | | 0.0001054 | | | 0.01 +Comm | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 +Output | 0.0030589 | 0.0030589 | 0.0030589 | 0.0 | 0.28 +Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.03 +Other | | 8.798e-05 | | | 0.01 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -267,7 +259,7 @@ compute perfz all stress/atom NULL pair compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] run 10 -Memory usage per processor = 7.77781 Mbytes +Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 @@ -280,20 +272,20 @@ Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23 46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72 47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22 -Loop time of 1.55291 on 1 procs for 10 steps with 1296 atoms +Loop time of 1.09885 on 1 procs for 10 steps with 1296 atoms -Performance: 0.111 ns/day, 215.682 hours/ns, 6.440 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.157 ns/day, 152.618 hours/ns, 9.100 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 99.81 +Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.03 -Output | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.14 -Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 -Other | | 0.0001068 | | | 0.01 +Comm | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 +Output | 0.0030808 | 0.0030808 | 0.0030808 | 0.0 | 0.28 +Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.03 +Other | | 8.869e-05 | | | 0.01 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -316,7 +308,7 @@ compute perfyz all stress/atom NULL pair compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] run 10 -Memory usage per processor = 8.54308 Mbytes +Per MPI rank memory allocation (min/avg/max) = 12.01 | 12.01 | 12.01 Mbytes Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 @@ -329,20 +321,20 @@ Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443 56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203 -Loop time of 1.55278 on 1 procs for 10 steps with 1296 atoms +Loop time of 1.09597 on 1 procs for 10 steps with 1296 atoms -Performance: 0.111 ns/day, 215.664 hours/ns, 6.440 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.158 ns/day, 152.219 hours/ns, 9.124 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5499 | 1.5499 | 1.5499 | 0.0 | 99.81 +Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.03 -Output | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.14 -Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 -Other | | 0.0001001 | | | 0.01 +Comm | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 +Output | 0.0030637 | 0.0030637 | 0.0030637 | 0.0 | 0.28 +Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.03 +Other | | 0.0001802 | | | 0.02 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -365,7 +357,7 @@ compute perfxy all stress/atom NULL pair compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] run 10 -Memory usage per processor = 9.29308 Mbytes +Per MPI rank memory allocation (min/avg/max) = 12.76 | 12.76 | 12.76 Mbytes Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 @@ -378,20 +370,20 @@ Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109 66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113 67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116 -Loop time of 1.55248 on 1 procs for 10 steps with 1296 atoms +Loop time of 1.09696 on 1 procs for 10 steps with 1296 atoms -Performance: 0.111 ns/day, 215.622 hours/ns, 6.441 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.158 ns/day, 152.356 hours/ns, 9.116 timesteps/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5495 | 1.5495 | 1.5495 | 0.0 | 99.81 +Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.03 -Output | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.14 -Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 -Other | | 0.0001054 | | | 0.01 +Comm | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 +Output | 0.0030892 | 0.0030892 | 0.0030892 | 0.0 | 0.28 +Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.03 +Other | | 8.726e-05 | | | 0.01 Nlocal: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -406,4 +398,4 @@ Total # of neighbors = 862272 Ave neighs/atom = 665.333 Neighbor list builds = 0 Dangerous builds not checked -Total wall time: 0:00:43 +Total wall time: 0:00:40 diff --git a/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4 b/examples/comb/log.27Nov18.comb.Cu2O.elastic.g++.4 similarity index 81% rename from examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4 rename to examples/comb/log.27Nov18.comb.Cu2O.elastic.g++.4 index 453a7e0e6cb7cf3cf58b2b27336421eb4cf31328..30c4e79a9e52f902fc575f4baa4aa931568d0b4d 100644 --- a/examples/comb/log.5Oct16.comb.Cu2O.elastic.g++.4 +++ b/examples/comb/log.27Nov18.comb.Cu2O.elastic.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Cu2O crystal, qeq on, minimizes, then calculates elastic constants units metal @@ -44,31 +45,36 @@ fix 2 all qeq/comb 1 0.0001 run 2 Neighbor list info ... - 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 6.28094 Mbytes + binsize = 6.25, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.411 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 0 1 -2.9288959 -2.9290251 -0.23839068 -2.6906344 0.79666672 -1.5933334 25.62 25.62 25.62 16816.568 1 1.0007128 -3.0464056 -3.0465348 0.40404394 -3.4505788 0.79666635 -1.5933327 25.62 25.62 25.62 16816.568 2 1.0028587 -3.0464056 -3.0465351 0.40404056 -3.4505757 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 -Loop time of 0.168944 on 4 procs for 2 steps with 1296 atoms +Loop time of 0.198435 on 4 procs for 2 steps with 1296 atoms -Performance: 0.205 ns/day, 117.322 hours/ns, 11.838 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.174 ns/day, 137.802 hours/ns, 10.079 timesteps/s +92.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.064867 | 0.065282 | 0.065606 | 0.1 | 38.64 +Pair | 0.043778 | 0.049896 | 0.064625 | 3.9 | 25.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00026083 | 0.00059474 | 0.001004 | 1.1 | 0.35 -Output | 7.1049e-05 | 7.3791e-05 | 8.1062e-05 | 0.0 | 0.04 -Modify | 0.10295 | 0.10296 | 0.10297 | 0.0 | 60.94 -Other | | 3.177e-05 | | | 0.02 +Comm | 0.0020771 | 0.016784 | 0.022921 | 6.6 | 8.46 +Output | 7.4863e-05 | 0.00012481 | 0.00026703 | 0.0 | 0.06 +Modify | 0.13153 | 0.13154 | 0.13155 | 0.0 | 66.29 +Other | | 8.988e-05 | | | 0.05 Nlocal: 324 ave 324 max 324 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -87,15 +93,8 @@ Dangerous builds not checked unfix 1 fix 1 all box/relax aniso 0.0 vmax 0.001 minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 8.15594 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 9.286 | 9.286 | 9.286 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 2 1.0028587 -3.0464056 -3.0465351 0.40403069 -3.4505658 0.79666516 -1.5933303 25.62 25.62 25.62 16816.568 3 1.0028587 -3.0917245 -3.091854 0.36260063 -3.4544547 0.79642968 -1.5928594 25.59438 25.59438 25.59438 16766.169 @@ -122,9 +121,9 @@ Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 24 1.0028587 -3.966498 -3.9666275 -0.4616679 -3.5049596 0.79285787 -1.5857157 25.05636 25.05636 25.05636 15730.913 25 1.0028587 -3.9686392 -3.9687687 -0.46014255 -3.5086261 0.79286937 -1.5857387 25.034573 25.034573 25.034573 15689.914 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 -Loop time of 7.60393 on 4 procs for 24 steps with 1296 atoms +Loop time of 7.68847 on 4 procs for 24 steps with 1296 atoms -99.9% CPU use with 4 MPI tasks x no OpenMP threads +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -138,12 +137,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.8378 | 1.8844 | 1.9098 | 2.1 | 24.78 -Neigh | 0.017217 | 0.01784 | 0.018236 | 0.3 | 0.23 -Comm | 0.011872 | 0.03777 | 0.08501 | 14.8 | 0.50 -Output | 0.00087929 | 0.00090992 | 0.00099182 | 0.2 | 0.01 -Modify | 5.6557 | 5.6558 | 5.6559 | 0.0 | 74.38 -Other | | 0.007261 | | | 0.10 +Pair | 1.2491 | 1.3017 | 1.3281 | 2.7 | 16.93 +Neigh | 0.019151 | 0.019765 | 0.020248 | 0.3 | 0.26 +Comm | 0.037999 | 0.064493 | 0.11782 | 12.3 | 0.84 +Output | 0.0011022 | 0.0016249 | 0.0031886 | 2.2 | 0.02 +Modify | 6.2904 | 6.2905 | 6.2907 | 0.0 | 81.82 +Other | | 0.01031 | | | 0.13 Nlocal: 324 ave 328 max 318 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -163,31 +162,24 @@ min_modify dmax 0.2 line quadratic unfix 1 fix 1 all nve run 1 -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 6.53094 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.661 | 7.661 | 7.661 Mbytes Step Temp TotEng PotEng E_vdwl E_coul c_q1 c_q2 Lx Ly Lz Volume 26 1.0028587 -3.9686392 -3.9687687 -0.46018211 -3.5085866 0.79286471 -1.5857294 25.034573 25.034573 25.034573 15689.914 27 0.98924824 -3.9686392 -3.9687669 -0.46018036 -3.5085866 0.79286575 -1.5857315 25.034573 25.034573 25.034573 15689.914 -Loop time of 0.0698364 on 4 procs for 1 steps with 1296 atoms +Loop time of 0.0626205 on 4 procs for 1 steps with 1296 atoms -Performance: 0.247 ns/day, 96.995 hours/ns, 14.319 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.276 ns/day, 86.973 hours/ns, 15.969 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.034876 | 0.035652 | 0.036197 | 0.3 | 51.05 +Pair | 0.024917 | 0.025476 | 0.025981 | 0.2 | 40.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00012708 | 0.00067472 | 0.0014517 | 2.0 | 0.97 -Output | 3.5048e-05 | 3.6299e-05 | 3.9101e-05 | 0.0 | 0.05 -Modify | 0.033457 | 0.033461 | 0.033464 | 0.0 | 47.91 -Other | | 1.24e-05 | | | 0.02 +Comm | 9.3937e-05 | 0.00060064 | 0.0011597 | 0.0 | 0.96 +Output | 4.5061e-05 | 6.8903e-05 | 0.00013781 | 0.0 | 0.11 +Modify | 0.036391 | 0.036391 | 0.036393 | 0.0 | 58.11 +Other | | 8.357e-05 | | | 0.13 Nlocal: 324 ave 328 max 318 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -216,9 +208,9 @@ fix 2 all deform 1 x scale 1.0001 remap x compute perfx all stress/atom NULL pair compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) run 10 -Memory usage per processor = 6.90594 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.036 | 8.036 | 8.036 Mbytes Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 27 25.034573 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 28 25.034823 25.034573 25.034573 0 0 0 -1.0598299e+08 -1.0598276e+08 -1.0598269e+08 -126504.69 -147668.13 -107881.81 @@ -231,20 +223,20 @@ Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 35 25.036576 25.034573 25.034573 0 0 0 26482035 -39227675 -39227600 -126479.96 -147632.87 -107857.27 36 25.036826 25.034573 25.034573 0 0 0 45406330 -29692031 -29691956 -126476.43 -147627.84 -107853.76 37 25.037076 25.034573 25.034573 0 0 0 64330788 -20156596 -20156520 -126472.9 -147622.8 -107850.25 -Loop time of 0.395692 on 4 procs for 10 steps with 1296 atoms +Loop time of 0.296792 on 4 procs for 10 steps with 1296 atoms -Performance: 0.437 ns/day, 54.957 hours/ns, 25.272 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.582 ns/day, 41.221 hours/ns, 33.694 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.37577 | 0.38538 | 0.39123 | 1.0 | 97.39 +Pair | 0.26413 | 0.27686 | 0.29205 | 2.0 | 93.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016012 | 0.0074702 | 0.017095 | 7.0 | 1.89 -Output | 0.0026791 | 0.0027133 | 0.0027606 | 0.1 | 0.69 -Modify | 5.6028e-05 | 5.8174e-05 | 6.1035e-05 | 0.0 | 0.01 -Other | | 7.373e-05 | | | 0.02 +Comm | 0.00092983 | 0.016655 | 0.029568 | 8.3 | 5.61 +Output | 0.0028515 | 0.003047 | 0.0036252 | 0.6 | 1.03 +Modify | 0.00010395 | 0.00011069 | 0.00011992 | 0.0 | 0.04 +Other | | 0.0001195 | | | 0.04 Nlocal: 324 ave 328 max 318 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -267,7 +259,7 @@ compute perfz all stress/atom NULL pair compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] run 10 -Memory usage per processor = 7.65594 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.786 | 8.786 | 8.786 Mbytes Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 37 25.037076 25.034573 25.034573 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 38 25.037076 25.034573 25.034823 0 0 0 83255401 -10621373 -10621296 -126469.36 -147617.76 -107846.74 @@ -280,20 +272,20 @@ Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 45 25.037076 25.034573 25.036576 0 0 0 1.5000248e+08 56152550 1.2183572e+08 -126437.47 -147579.98 -107829.23 46 25.037076 25.034573 25.036826 0 0 0 1.5953685e+08 65690906 1.4075876e+08 -126432.91 -147574.58 -107826.72 47 25.037076 25.034573 25.037076 0 0 0 1.69071e+08 75229058 1.5968192e+08 -126428.35 -147569.18 -107824.22 -Loop time of 0.395265 on 4 procs for 10 steps with 1296 atoms +Loop time of 0.298517 on 4 procs for 10 steps with 1296 atoms -Performance: 0.437 ns/day, 54.898 hours/ns, 25.300 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.579 ns/day, 41.461 hours/ns, 33.499 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.37558 | 0.38392 | 0.39002 | 1.0 | 97.13 +Pair | 0.26417 | 0.27784 | 0.29233 | 1.9 | 93.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0023744 | 0.0084905 | 0.016869 | 6.7 | 2.15 -Output | 0.0026851 | 0.0027224 | 0.0027671 | 0.1 | 0.69 -Modify | 5.3167e-05 | 5.6148e-05 | 5.8651e-05 | 0.0 | 0.01 -Other | | 7.594e-05 | | | 0.02 +Comm | 0.0020907 | 0.017109 | 0.030962 | 7.9 | 5.73 +Output | 0.0031412 | 0.003336 | 0.003916 | 0.6 | 1.12 +Modify | 0.00010443 | 0.00010878 | 0.00011301 | 0.0 | 0.04 +Other | | 0.0001191 | | | 0.04 Nlocal: 324 ave 328 max 318 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -316,7 +308,7 @@ compute perfyz all stress/atom NULL pair compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] run 10 -Memory usage per processor = 8.42123 Mbytes +Per MPI rank memory allocation (min/avg/max) = 9.552 | 9.552 | 9.552 Mbytes Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 47 25.037076 25.034573 25.037076 0 0 0 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 48 25.037076 25.034573 25.037076 0 0 5.0074153e-07 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.79 -107821.72 @@ -329,20 +321,20 @@ Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 55 25.037076 25.034573 25.037076 0 0 4.0059322e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.75 25114.443 56 25.037076 25.034573 25.037076 0 0 4.5066738e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 44105.323 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.74 63096.203 -Loop time of 0.395982 on 4 procs for 10 steps with 1296 atoms +Loop time of 0.313155 on 4 procs for 10 steps with 1296 atoms -Performance: 0.436 ns/day, 54.997 hours/ns, 25.254 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.552 ns/day, 43.494 hours/ns, 31.933 timesteps/s +95.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.37606 | 0.38505 | 0.39068 | 1.0 | 97.24 +Pair | 0.26394 | 0.28147 | 0.29254 | 2.1 | 89.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0021853 | 0.0078424 | 0.016867 | 6.7 | 1.98 -Output | 0.0029173 | 0.0029593 | 0.0030072 | 0.1 | 0.75 -Modify | 5.3167e-05 | 5.4538e-05 | 5.722e-05 | 0.0 | 0.01 -Other | | 7.403e-05 | | | 0.02 +Comm | 0.01504 | 0.027947 | 0.046101 | 7.0 | 8.92 +Output | 0.0028515 | 0.0034934 | 0.0053933 | 1.9 | 1.12 +Modify | 0.0001061 | 0.00010973 | 0.00011516 | 0.0 | 0.04 +Other | | 0.0001362 | | | 0.04 Nlocal: 324 ave 328 max 318 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -365,7 +357,7 @@ compute perfxy all stress/atom NULL pair compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] run 10 -Memory usage per processor = 9.17123 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 57 25.037076 25.034573 25.037076 0 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 58 25.037076 25.034573 25.037076 5.0069146e-07 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 -126423.79 -147563.73 82087.083 @@ -378,20 +370,20 @@ Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 65 25.037076 25.034573 25.037076 4.0055317e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 6499.2334 -147563.69 82087.109 66 25.037076 25.034573 25.037076 4.5062231e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 25488.236 -147563.69 82087.113 67 25.037076 25.034573 25.037076 5.0069146e-06 0 5.0074153e-06 1.7860489e+08 84767004 1.7860521e+08 44477.239 -147563.68 82087.116 -Loop time of 0.393499 on 4 procs for 10 steps with 1296 atoms +Loop time of 0.298849 on 4 procs for 10 steps with 1296 atoms -Performance: 0.439 ns/day, 54.653 hours/ns, 25.413 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.578 ns/day, 41.507 hours/ns, 33.462 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.37563 | 0.38304 | 0.38942 | 1.0 | 97.34 +Pair | 0.26403 | 0.27705 | 0.29235 | 2.0 | 92.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013115 | 0.0077351 | 0.015176 | 6.8 | 1.97 -Output | 0.002558 | 0.0025953 | 0.0026426 | 0.1 | 0.66 -Modify | 5.1975e-05 | 5.4598e-05 | 5.8174e-05 | 0.0 | 0.01 -Other | | 7.737e-05 | | | 0.02 +Comm | 0.00092888 | 0.017273 | 0.030558 | 8.4 | 5.78 +Output | 0.0032196 | 0.0042848 | 0.0053816 | 1.2 | 1.43 +Modify | 0.00010204 | 0.00010765 | 0.0001123 | 0.0 | 0.04 +Other | | 0.0001339 | | | 0.04 Nlocal: 324 ave 328 max 318 min Histogram: 1 0 0 0 1 0 0 0 0 2 diff --git a/examples/comb/log.5Oct16.comb.HfO2.g++.1 b/examples/comb/log.27Nov18.comb.HfO2.g++.1 similarity index 76% rename from examples/comb/log.5Oct16.comb.HfO2.g++.1 rename to examples/comb/log.27Nov18.comb.HfO2.g++.1 index 2db94329dd5ebe58fe1cbef20f94c95b99cf5b9c..2844a91523ad870d15eab94069e7698dac737314 100644 --- a/examples/comb/log.5Oct16.comb.HfO2.g++.1 +++ b/examples/comb/log.27Nov18.comb.HfO2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task units metal atom_style charge dimension 3 @@ -39,30 +40,35 @@ fix 1 all nvt temp 300.0 300.0 0.1 thermo 1 run 1 Neighbor list info ... - 1 neighbor list requests update every 10 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 6.5933 Mbytes + binsize = 6.25, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.84 | 10.84 | 10.84 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 -Loop time of 0.165626 on 1 procs for 1 steps with 1500 atoms +Loop time of 0.128487 on 1 procs for 1 steps with 1500 atoms -Performance: 0.104 ns/day, 230.036 hours/ns, 6.038 timesteps/s -100.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.134 ns/day, 178.455 hours/ns, 7.783 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.16548 | 0.16548 | 0.16548 | 0.0 | 99.91 +Pair | 0.12826 | 0.12826 | 0.12826 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.04 -Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.02 -Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 -Other | | 1.597e-05 | | | 0.01 +Comm | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.07 +Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.04 +Modify | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.06 +Other | | 1.192e-05 | | | 0.01 Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -79,7 +85,7 @@ Neighbor list builds = 0 Dangerous builds = 0 fix 2 all qeq/comb 1 0.003 file fq.out run 5 -Memory usage per processor = 7.2183 Mbytes +Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 @@ -87,20 +93,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 -Loop time of 1.12494 on 1 procs for 5 steps with 1500 atoms +Loop time of 0.95807 on 1 procs for 5 steps with 1500 atoms -Performance: 0.077 ns/day, 312.485 hours/ns, 4.445 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.090 ns/day, 266.130 hours/ns, 5.219 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.82774 | 0.82774 | 0.82774 | 0.0 | 73.58 +Pair | 0.64289 | 0.64289 | 0.64289 | 0.0 | 67.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.03 -Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 -Modify | 0.29665 | 0.29665 | 0.29665 | 0.0 | 26.37 -Other | | 8.941e-05 | | | 0.01 +Comm | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.04 +Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 +Modify | 0.31447 | 0.31447 | 0.31447 | 0.0 | 32.82 +Other | | 5.698e-05 | | | 0.01 Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -123,21 +129,14 @@ fix 1 all box/relax aniso 0.0 vmax 0.0002 #minimize 1.0e-12 1.0e-18 1000 10000 minimize 1.0e-4 1.0e-6 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 8.3433 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 12.59 | 12.59 | 12.59 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 -Loop time of 0.628066 on 1 procs for 1 steps with 1500 atoms +Loop time of 0.57271 on 1 procs for 1 steps with 1500 atoms -100.0% CPU use with 1 MPI tasks x no OpenMP threads +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -151,12 +150,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.33072 | 0.33072 | 0.33072 | 0.0 | 52.66 +Pair | 0.25711 | 0.25711 | 0.25711 | 0.0 | 44.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 +Comm | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.29688 | 0.29688 | 0.29688 | 0.0 | 47.27 -Other | | 0.0003412 | | | 0.05 +Modify | 0.31493 | 0.31493 | 0.31493 | 0.0 | 54.99 +Other | | 0.0005131 | | | 0.09 Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -184,14 +183,7 @@ min_modify dmax 0.005 line quadratic velocity all create 300.1 2398378 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 10 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 7.2183 Mbytes +Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 @@ -204,20 +196,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 -Loop time of 2.25256 on 1 procs for 10 steps with 1500 atoms +Loop time of 1.93286 on 1 procs for 10 steps with 1500 atoms -Performance: 0.077 ns/day, 312.855 hours/ns, 4.439 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.089 ns/day, 268.453 hours/ns, 5.174 timesteps/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6582 | 1.6582 | 1.6582 | 0.0 | 73.62 +Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 67.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.03 -Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.01 -Modify | 0.59326 | 0.59326 | 0.59326 | 0.0 | 26.34 -Other | | 0.0001378 | | | 0.01 +Comm | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.04 +Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.03 +Modify | 0.63389 | 0.63389 | 0.63389 | 0.0 | 32.80 +Other | | 0.0001204 | | | 0.01 Nlocal: 1500 ave 1500 max 1500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -232,4 +224,4 @@ Total # of neighbors = 1037500 Ave neighs/atom = 691.667 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:10 +Total wall time: 0:00:09 diff --git a/examples/comb/log.5Oct16.comb.HfO2.g++.4 b/examples/comb/log.27Nov18.comb.HfO2.g++.4 similarity index 76% rename from examples/comb/log.5Oct16.comb.HfO2.g++.4 rename to examples/comb/log.27Nov18.comb.HfO2.g++.4 index 370982c81eedb8ff065c31f43a080ea9f30dcbce..07f8f005212efcfab46cba5626692b3b933bfbc2 100644 --- a/examples/comb/log.5Oct16.comb.HfO2.g++.4 +++ b/examples/comb/log.27Nov18.comb.HfO2.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task units metal atom_style charge dimension 3 @@ -39,30 +40,35 @@ fix 1 all nvt temp 300.0 300.0 0.1 thermo 1 run 1 Neighbor list info ... - 1 neighbor list requests update every 10 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 6.45428 Mbytes + binsize = 6.25, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.596 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 0 0 -9.3995049 -9.3995049 5.256221 -14.655726 60985.254 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 -Loop time of 0.0431705 on 4 procs for 1 steps with 1500 atoms +Loop time of 0.0343346 on 4 procs for 1 steps with 1500 atoms -Performance: 0.400 ns/day, 59.959 hours/ns, 23.164 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.503 ns/day, 47.687 hours/ns, 29.125 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.041113 | 0.041747 | 0.04291 | 0.3 | 96.70 +Pair | 0.032358 | 0.033033 | 0.034117 | 0.4 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00016999 | 0.0013372 | 0.001966 | 1.9 | 3.10 -Output | 4.2915e-05 | 4.4703e-05 | 4.7922e-05 | 0.0 | 0.10 -Modify | 1.502e-05 | 2.3365e-05 | 2.9087e-05 | 0.1 | 0.05 -Other | | 1.83e-05 | | | 0.04 +Comm | 0.00012684 | 0.0012044 | 0.0018878 | 2.0 | 3.51 +Output | 4.3392e-05 | 4.6432e-05 | 5.1737e-05 | 0.0 | 0.14 +Modify | 2.1935e-05 | 2.3842e-05 | 2.5511e-05 | 0.0 | 0.07 +Other | | 2.718e-05 | | | 0.08 Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -79,7 +85,7 @@ Neighbor list builds = 0 Dangerous builds = 0 fix 2 all qeq/comb 1 0.003 file fq.out run 5 -Memory usage per processor = 7.07928 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.22 | 8.22 | 8.221 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 1 0.039315732 -9.3995035 -9.3995086 5.2562201 -14.655729 60983.797 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 2 0.13734003 -10.041396 -10.041413 2.7214902 -12.762903 -130794.11 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 @@ -87,20 +93,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 4 0.44445358 -10.041379 -10.041436 2.7214924 -12.762929 -130808.63 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 5 0.66458606 -10.041367 -10.041453 2.7214941 -12.762947 -130818.84 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 -Loop time of 0.282798 on 4 procs for 5 steps with 1500 atoms +Loop time of 0.264002 on 4 procs for 5 steps with 1500 atoms -Performance: 0.306 ns/day, 78.555 hours/ns, 17.680 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.327 ns/day, 73.334 hours/ns, 18.939 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.20467 | 0.20595 | 0.20674 | 0.2 | 72.83 +Pair | 0.16374 | 0.17099 | 0.17738 | 1.2 | 64.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016997 | 0.0024779 | 0.003768 | 1.7 | 0.88 -Output | 0.00022483 | 0.00023055 | 0.00024247 | 0.0 | 0.08 -Modify | 0.074072 | 0.074082 | 0.074091 | 0.0 | 26.20 -Other | | 5.567e-05 | | | 0.02 +Comm | 0.0030768 | 0.0093628 | 0.016711 | 5.1 | 3.55 +Output | 0.00022531 | 0.00034034 | 0.00068116 | 0.0 | 0.13 +Modify | 0.083183 | 0.083188 | 0.083197 | 0.0 | 31.51 +Other | | 0.0001165 | | | 0.04 Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -123,21 +129,14 @@ fix 1 all box/relax aniso 0.0 vmax 0.0002 #minimize 1.0e-12 1.0e-18 1000 10000 minimize 1.0e-4 1.0e-6 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 8.20428 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 9.345 | 9.345 | 9.346 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 6 0.92875014 -10.041353 -10.041473 2.721496 -12.762969 -130831 17627.802 25.642 25.957 26.4845 -4.46691 3.3579959 -1.678998 7 0.92875014 -10.041833 -10.041953 2.7196698 -12.761623 -130754.01 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 -Loop time of 0.159283 on 4 procs for 1 steps with 1500 atoms +Loop time of 0.15331 on 4 procs for 1 steps with 1500 atoms -99.8% CPU use with 4 MPI tasks x no OpenMP threads +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -151,12 +150,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.082013 | 0.082956 | 0.083975 | 0.3 | 52.08 +Pair | 0.065077 | 0.066851 | 0.06825 | 0.5 | 43.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0003221 | 0.0013521 | 0.0022871 | 2.2 | 0.85 +Comm | 0.0013995 | 0.0027977 | 0.0045724 | 2.4 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.074703 | 0.074712 | 0.074719 | 0.0 | 46.91 -Other | | 0.000263 | | | 0.17 +Modify | 0.083279 | 0.083284 | 0.083293 | 0.0 | 54.32 +Other | | 0.0003769 | | | 0.25 Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -184,14 +183,7 @@ min_modify dmax 0.005 line quadratic velocity all create 300.1 2398378 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 10 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 5 5 5 -Memory usage per processor = 7.07928 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.22 | 8.22 | 8.221 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 7 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 8 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 @@ -204,20 +196,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz c_q1 c_q2 15 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 16 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 17 300.1 -10.003188 -10.041953 2.7196698 -12.761623 -127240 17619.854 25.636872 25.952628 26.482314 -4.4665414 3.3577845 -1.6788923 -Loop time of 0.572819 on 4 procs for 10 steps with 1500 atoms +Loop time of 0.555816 on 4 procs for 10 steps with 1500 atoms -Performance: 0.302 ns/day, 79.558 hours/ns, 17.458 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.311 ns/day, 77.197 hours/ns, 17.992 timesteps/s +92.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.41014 | 0.41529 | 0.42112 | 0.6 | 72.50 +Pair | 0.33358 | 0.35381 | 0.36898 | 2.2 | 63.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0017653 | 0.0076357 | 0.012777 | 4.8 | 1.33 -Output | 0.00045943 | 0.00046003 | 0.00046039 | 0.0 | 0.08 -Modify | 0.1493 | 0.14933 | 0.14935 | 0.0 | 26.07 -Other | | 0.0001076 | | | 0.02 +Comm | 0.005245 | 0.02059 | 0.041362 | 9.1 | 3.70 +Output | 0.00058889 | 0.00082082 | 0.0015032 | 0.0 | 0.15 +Modify | 0.1798 | 0.18018 | 0.18053 | 0.1 | 32.42 +Other | | 0.0004114 | | | 0.07 Nlocal: 375 ave 375 max 375 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/comb/log.5Oct16.comb.Si.elastic.g++.1 b/examples/comb/log.27Nov18.comb.Si.elastic.g++.1 similarity index 80% rename from examples/comb/log.5Oct16.comb.Si.elastic.g++.1 rename to examples/comb/log.27Nov18.comb.Si.elastic.g++.1 index 939210b353f4fbdf0d7aad65dce7cdabb481c1dc..47d1f5f03d6d87a44f183de85331f12f52d3329c 100644 --- a/examples/comb/log.5Oct16.comb.Si.elastic.g++.1 +++ b/examples/comb/log.27Nov18.comb.Si.elastic.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg units metal @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 512 atoms + Time spent = 0.000361919 secs mass 1 29.0 change_box all triclinic triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0) @@ -34,15 +36,20 @@ thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz thermo_modify norm yes thermo 1 minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 4 4 4 -Memory usage per processor = 7.60455 Mbytes + binsize = 6.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.98 | 8.98 | 8.98 Mbytes Step Temp TotEng PotEng E_vdwl E_coul 0 1 -4.6295947 -4.6297237 -4.6297237 0 1 1 -4.6295965 -4.6297255 -4.6297255 0 @@ -50,9 +57,9 @@ Step Temp TotEng PotEng E_vdwl E_coul 3 1 -4.6295965 -4.6297255 -4.6297255 0 4 1 -4.6295965 -4.6297255 -4.6297255 0 5 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.201077 on 1 procs for 5 steps with 512 atoms +Loop time of 0.150557 on 1 procs for 5 steps with 512 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -66,12 +73,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.1996 | 0.1996 | 0.1996 | 0.0 | 99.27 +Pair | 0.14823 | 0.14823 | 0.14823 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.15 -Output | 2.861e-05 | 2.861e-05 | 2.861e-05 | 0.0 | 0.01 +Comm | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.41 +Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.001153 | | | 0.57 +Other | | 0.001645 | | | 1.09 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -90,32 +97,25 @@ min_modify dmax 0.2 line quadratic unfix 1 run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 4 4 4 -Memory usage per processor = 5.97955 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.355 | 7.355 | 7.355 Mbytes Step Temp TotEng PotEng E_vdwl E_coul 5 1 -4.6295965 -4.6297255 -4.6297255 0 6 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.018162 on 1 procs for 1 steps with 512 atoms +Loop time of 0.0137405 on 1 procs for 1 steps with 512 atoms -Performance: 0.951 ns/day, 25.225 hours/ns, 55.060 timesteps/s -99.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.258 ns/day, 19.084 hours/ns, 72.777 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.018118 | 0.018118 | 0.018118 | 0.0 | 99.76 +Pair | 0.013664 | 0.013664 | 0.013664 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.15 -Output | 8.1062e-06 | 8.1062e-06 | 8.1062e-06 | 0.0 | 0.04 -Modify | 2.1458e-06 | 2.1458e-06 | 2.1458e-06 | 0.0 | 0.01 -Other | | 6.914e-06 | | | 0.04 +Comm | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.31 +Output | 2.4319e-05 | 2.4319e-05 | 2.4319e-05 | 0.0 | 0.18 +Modify | 2.3842e-07 | 2.3842e-07 | 2.3842e-07 | 0.0 | 0.00 +Other | | 8.821e-06 | | | 0.06 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -140,9 +140,9 @@ fix 2 all deform 1 x scale 1.0001 remap x compute perfx all stress/atom NULL pair compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) run 10 -Memory usage per processor = 6.72955 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.105 | 8.105 | 8.105 Mbytes Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 6 21.727916 21.727916 21.727916 0 0 0 -4.5569391e-06 -9.3041736e-06 -3.863262e-06 5.3686749e-06 -1.5078216e-06 5.1674734e-06 7 21.728133 21.727916 21.727916 0 0 0 -2.4800435e-06 -9.5067314e-06 -2.1562734e-06 5.5972954e-06 -2.3715124e-06 3.9555507e-06 @@ -155,20 +155,20 @@ Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 14 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.18 541206.18 5.6537455e-06 -1.9222461e-06 4.3649131e-06 15 21.729871 21.727916 21.727916 0 0 0 1169613.3 618507.19 618507.19 5.5850663e-06 -2.204341e-06 6.1719985e-06 16 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.66 695804.66 -1.3406996e-05 2.5348334e-06 6.2581356e-06 -Loop time of 0.199118 on 1 procs for 10 steps with 512 atoms +Loop time of 0.15253 on 1 procs for 10 steps with 512 atoms -Performance: 0.868 ns/day, 27.655 hours/ns, 50.221 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.133 ns/day, 21.185 hours/ns, 65.561 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.19755 | 0.19755 | 0.19755 | 0.0 | 99.21 +Pair | 0.15014 | 0.15014 | 0.15014 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.14 -Output | 0.0011551 | 0.0011551 | 0.0011551 | 0.0 | 0.58 -Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.04 -Other | | 5.865e-05 | | | 0.03 +Comm | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.27 +Output | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 1.17 +Modify | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.09 +Other | | 5.341e-05 | | | 0.04 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -191,7 +191,7 @@ compute perfz all stress/atom NULL pair compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] run 10 -Memory usage per processor = 7.47955 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.855 | 8.855 | 8.855 Mbytes Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 16 21.730089 21.727916 21.727916 0 0 0 1462009.5 773098.59 773098.59 4.2549849e-06 -8.3746497e-07 7.0310015e-06 17 21.730089 21.727916 21.728133 0 0 0 1462009.5 773098.59 773098.59 5.1784721e-06 -2.3038152e-06 5.7172699e-06 @@ -204,20 +204,20 @@ Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 24 21.730089 21.727916 21.729654 0 0 0 2003022 1314132.4 1796319.1 2.3497113e-06 -2.3680104e-06 4.7932602e-06 25 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 6.941166e-06 -1.1601937e-06 4.9355658e-06 26 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 5.7633476e-06 -8.4264935e-07 4.0350137e-06 -Loop time of 0.199616 on 1 procs for 10 steps with 512 atoms +Loop time of 0.152854 on 1 procs for 10 steps with 512 atoms -Performance: 0.866 ns/day, 27.724 hours/ns, 50.096 timesteps/s -100.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.130 ns/day, 21.230 hours/ns, 65.422 timesteps/s +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.19798 | 0.19798 | 0.19798 | 0.0 | 99.18 +Pair | 0.15047 | 0.15047 | 0.15047 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.14 -Output | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.61 -Modify | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.04 -Other | | 5.698e-05 | | | 0.03 +Comm | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.28 +Output | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 1.13 +Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.10 +Other | | 7.296e-05 | | | 0.05 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -240,7 +240,7 @@ compute perfyz all stress/atom NULL pair compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] run 10 -Memory usage per processor = 8.24482 Mbytes +Per MPI rank memory allocation (min/avg/max) = 9.621 | 9.621 | 9.621 Mbytes Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 26 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 4.8476018e-06 4.2828413e-07 5.75372e-06 27 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 5.088922e-06 -2.3012471e-06 5.6950612e-06 @@ -253,20 +253,20 @@ Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 34 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 4.8447261e-06 -1.9614792e-06 1705.6275 35 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 5.1297449e-06 -2.114135e-06 1949.2885 36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 4.5571577e-06 -1.8415232e-06 2192.9496 -Loop time of 0.199427 on 1 procs for 10 steps with 512 atoms +Loop time of 0.149663 on 1 procs for 10 steps with 512 atoms -Performance: 0.866 ns/day, 27.698 hours/ns, 50.144 timesteps/s -100.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.155 ns/day, 20.787 hours/ns, 66.817 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.19785 | 0.19785 | 0.19785 | 0.0 | 99.21 +Pair | 0.14745 | 0.14745 | 0.14745 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.14 -Output | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.58 -Modify | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.04 -Other | | 6.199e-05 | | | 0.03 +Comm | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.26 +Output | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 1.11 +Modify | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.09 +Other | | 4.387e-05 | | | 0.03 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -289,7 +289,7 @@ compute perfxy all stress/atom NULL pair compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] run 10 -Memory usage per processor = 8.99482 Mbytes +Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 36 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1293854e-06 -1.6748595e-06 2436.6106 37 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 5.1236563e-06 -3.3624188e-06 2436.6106 @@ -302,20 +302,20 @@ Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 44 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00091806693 2436.6106 45 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.001049945 2436.6106 46 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011787861 2436.6106 -Loop time of 0.200513 on 1 procs for 10 steps with 512 atoms +Loop time of 0.150095 on 1 procs for 10 steps with 512 atoms -Performance: 0.862 ns/day, 27.849 hours/ns, 49.872 timesteps/s -100.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.151 ns/day, 20.847 hours/ns, 66.624 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.19893 | 0.19893 | 0.19893 | 0.0 | 99.21 +Pair | 0.14786 | 0.14786 | 0.14786 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.14 -Output | 0.0011744 | 0.0011744 | 0.0011744 | 0.0 | 0.59 -Modify | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.04 -Other | | 6.08e-05 | | | 0.03 +Comm | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.26 +Output | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 1.12 +Modify | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.08 +Other | | 4.101e-05 | | | 0.03 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -330,4 +330,4 @@ Total # of neighbors = 212992 Ave neighs/atom = 416 Neighbor list builds = 0 Dangerous builds not checked -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/comb/log.5Oct16.comb.Si.elastic.g++.4 b/examples/comb/log.27Nov18.comb.Si.elastic.g++.4 similarity index 79% rename from examples/comb/log.5Oct16.comb.Si.elastic.g++.4 rename to examples/comb/log.27Nov18.comb.Si.elastic.g++.4 index b539f2ec1798c2c405e9ea170918801a6910d0f2..96e7a86615ebc4f41191819ed483b1534bad392d 100644 --- a/examples/comb/log.5Oct16.comb.Si.elastic.g++.4 +++ b/examples/comb/log.27Nov18.comb.Si.elastic.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pure Si crystal, qeq off, calculates stress-strain, no out.*.cfg units metal @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 512 atoms + Time spent = 0.000349045 secs mass 1 29.0 change_box all triclinic triclinic box = (0 0 0) to (21.724 21.724 21.724) with tilt (0 0 0) @@ -34,23 +36,28 @@ thermo_style custom step temp etotal pe evdwl ecoul #lx ly lz vol pxx pyy pzz thermo_modify norm yes thermo 1 minimize 1.0e-14 1.0e-20 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 4 4 4 -Memory usage per processor = 7.52233 Mbytes + binsize = 6.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.115 | 8.117 | 8.119 Mbytes Step Temp TotEng PotEng E_vdwl E_coul 0 1 -4.6295947 -4.6297237 -4.6297237 0 1 1 -4.6295965 -4.6297255 -4.6297255 0 2 1 -4.6295965 -4.6297255 -4.6297255 0 3 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.0423422 on 4 procs for 3 steps with 512 atoms +Loop time of 0.0321558 on 4 procs for 3 steps with 512 atoms -97.4% CPU use with 4 MPI tasks x no OpenMP threads +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -64,12 +71,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.026049 | 0.03263 | 0.041219 | 3.0 | 77.06 +Pair | 0.018856 | 0.024412 | 0.030752 | 2.7 | 75.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00049615 | 0.0090721 | 0.015641 | 5.7 | 21.43 -Output | 3.314e-05 | 3.5107e-05 | 4.1008e-05 | 0.1 | 0.08 +Comm | 0.00067329 | 0.0070035 | 0.012553 | 5.0 | 21.78 +Output | 2.9802e-05 | 3.8147e-05 | 6.2227e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0006052 | | | 1.43 +Other | | 0.0007022 | | | 2.18 Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 @@ -88,32 +95,25 @@ min_modify dmax 0.2 line quadratic unfix 1 run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - 1 neighbor list requests - update every 20 steps, delay 0 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12.5 - ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 4 4 4 -Memory usage per processor = 5.89733 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 6.49 | 6.492 | 6.494 Mbytes Step Temp TotEng PotEng E_vdwl E_coul 3 1 -4.6295965 -4.6297255 -4.6297255 0 4 1 -4.6295965 -4.6297255 -4.6297255 0 -Loop time of 0.00589204 on 4 procs for 1 steps with 512 atoms +Loop time of 0.00449681 on 4 procs for 1 steps with 512 atoms -Performance: 2.933 ns/day, 8.183 hours/ns, 169.721 timesteps/s -101.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.843 ns/day, 6.246 hours/ns, 222.380 timesteps/s +86.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.003751 | 0.0046486 | 0.0057852 | 1.1 | 78.90 +Pair | 0.0026906 | 0.003392 | 0.0043435 | 1.0 | 75.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 7.391e-05 | 0.001206 | 0.0021 | 2.1 | 20.47 -Output | 1.9073e-05 | 2.0742e-05 | 2.1935e-05 | 0.0 | 0.35 -Modify | 0 | 7.1526e-07 | 1.9073e-06 | 0.1 | 0.01 -Other | | 1.597e-05 | | | 0.27 +Comm | 0.00013089 | 0.0010685 | 0.0017493 | 1.8 | 23.76 +Output | 1.6212e-05 | 1.9789e-05 | 2.7895e-05 | 0.0 | 0.44 +Modify | 0 | 2.9802e-07 | 4.7684e-07 | 0.0 | 0.01 +Other | | 1.621e-05 | | | 0.36 Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 @@ -138,9 +138,9 @@ fix 2 all deform 1 x scale 1.0001 remap x compute perfx all stress/atom NULL pair compute fx all reduce sum c_perfx[1] c_perfx[2] c_perfx[3] c_perfx[4] c_perfx[5] c_perfx[6] thermo_style custom step lx ly lz xy xz yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) run 10 -Memory usage per processor = 6.64733 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.24 | 7.242 | 7.244 Mbytes Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 4 21.727916 21.727916 21.727916 0 0 0 0.036618297 0.036625051 0.036618342 -1.7136998e-07 -3.2302114e-06 -1.7543151e-06 5 21.728133 21.727916 21.727916 0 0 0 0.036618988 0.036625612 0.036619564 -1.1309366e-06 -2.412817e-06 -2.6316468e-06 @@ -153,20 +153,20 @@ Step Lx Ly Lz Xy Xz Yz c_fx[1] c_fx[2] c_fx[3] c_fx[4] c_fx[5] c_fx[6] 12 21.729654 21.727916 21.727916 0 0 0 1023414.2 541206.21 541206.21 -9.1665744e-07 -1.59238e-06 -7.7617215e-06 13 21.729871 21.727916 21.727916 0 0 0 1169613.4 618507.22 618507.22 -1.1565806e-06 -2.0309366e-06 -6.6873647e-06 14 21.730089 21.727916 21.727916 0 0 0 1315811.8 695804.69 695804.69 1.8915845e-06 7.7289624e-06 -6.2492306e-06 -Loop time of 0.0653707 on 4 procs for 10 steps with 512 atoms +Loop time of 0.0540967 on 4 procs for 10 steps with 512 atoms -Performance: 2.643 ns/day, 9.079 hours/ns, 152.974 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.194 ns/day, 7.513 hours/ns, 184.854 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.041152 | 0.050811 | 0.063103 | 3.5 | 77.73 +Pair | 0.03044 | 0.038641 | 0.049502 | 3.5 | 71.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00078726 | 0.013075 | 0.02272 | 6.9 | 20.00 -Output | 0.0013869 | 0.0014045 | 0.0014176 | 0.0 | 2.15 -Modify | 2.9087e-05 | 3.32e-05 | 3.5048e-05 | 0.0 | 0.05 -Other | | 4.774e-05 | | | 0.07 +Comm | 0.0010123 | 0.011967 | 0.020209 | 6.4 | 22.12 +Output | 0.0033484 | 0.0033884 | 0.0034938 | 0.1 | 6.26 +Modify | 3.7432e-05 | 4.5538e-05 | 5.2452e-05 | 0.0 | 0.08 +Other | | 5.442e-05 | | | 0.10 Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 @@ -189,7 +189,7 @@ compute perfz all stress/atom NULL pair compute fz all reduce sum c_perfz[1] c_perfz[2] c_perfz[3] c_perfz[4] c_perfz[5] c_perfz[6] thermo_style custom step lx ly lz xy xz yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] run 10 -Memory usage per processor = 7.39733 Mbytes +Per MPI rank memory allocation (min/avg/max) = 7.99 | 7.992 | 7.994 Mbytes Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 14 21.730089 21.727916 21.727916 0 0 0 1462009.6 773098.62 773098.62 -6.2271887e-07 -3.134065e-06 -1.4448086e-06 15 21.730089 21.727916 21.728133 0 0 0 1462009.6 773098.62 773098.62 -1.4749588e-06 -2.1972704e-06 -2.7974026e-06 @@ -202,20 +202,20 @@ Step Lx Ly Lz Xy Xz Yz c_fz[1] c_fz[2] c_fz[3] c_fz[4] c_fz[5] c_fz[6] 22 21.730089 21.727916 21.729654 0 0 0 2003022.1 1314132.4 1796319.1 -2.1981227e-06 -2.7285159e-06 -2.0486576e-06 23 21.730089 21.727916 21.729871 0 0 0 2080295.4 1391408.8 1942490.6 -3.6986662e-06 -2.430512e-06 -2.6914988e-06 24 21.730089 21.727916 21.730089 0 0 0 2157565.2 1468681.6 2088661.4 -7.1345705e-06 -2.6113355e-06 -1.261254e-06 -Loop time of 0.065423 on 4 procs for 10 steps with 512 atoms +Loop time of 0.0533404 on 4 procs for 10 steps with 512 atoms -Performance: 2.641 ns/day, 9.087 hours/ns, 152.851 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.240 ns/day, 7.408 hours/ns, 187.475 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.041187 | 0.050801 | 0.063128 | 3.5 | 77.65 +Pair | 0.030974 | 0.038825 | 0.04982 | 3.5 | 72.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00077367 | 0.013104 | 0.022709 | 6.9 | 20.03 -Output | 0.0014305 | 0.0014462 | 0.0014589 | 0.0 | 2.21 -Modify | 2.0504e-05 | 2.7299e-05 | 3.1233e-05 | 0.1 | 0.04 -Other | | 4.494e-05 | | | 0.07 +Comm | 0.0017583 | 0.012849 | 0.020708 | 6.1 | 24.09 +Output | 0.0015182 | 0.0015638 | 0.0016725 | 0.2 | 2.93 +Modify | 4.1723e-05 | 4.7386e-05 | 5.3883e-05 | 0.0 | 0.09 +Other | | 5.519e-05 | | | 0.10 Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 @@ -238,7 +238,7 @@ compute perfyz all stress/atom NULL pair compute fyz all reduce sum c_perfyz[1] c_perfyz[2] c_perfyz[3] c_perfyz[4] c_perfyz[5] c_perfyz[6] thermo_style custom step lx ly lz xy xz yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] run 10 -Memory usage per processor = 8.16262 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.755 | 8.757 | 8.759 Mbytes Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 24 21.730089 21.727916 21.730089 0 0 0 2234831.5 1545950.9 2234831.5 -3.9610575e-06 -3.188829e-06 -5.7973926e-07 25 21.730089 21.727916 21.730089 0 0 4.3460177e-07 2234831.5 1545950.9 2234831.5 -4.4960939e-06 -2.549801e-06 -1.5603844e-06 @@ -251,20 +251,20 @@ Step Lx Ly Lz Xy Xz Yz c_fyz[1] c_fyz[2] c_fyz[3] c_fyz[4] c_fyz[5] c_fyz[6] 32 21.730089 21.727916 21.730089 0 0 3.4768142e-06 2234831.5 1545950.9 2234831.5 -6.62009e-06 -8.621625e-06 1705.6275 33 21.730089 21.727916 21.730089 0 0 3.911416e-06 2234831.5 1545950.9 2234831.5 -6.712501e-06 -8.7315457e-06 1949.2885 34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.3958831e-06 -7.1670331e-06 2192.9496 -Loop time of 0.0656388 on 4 procs for 10 steps with 512 atoms +Loop time of 0.0527849 on 4 procs for 10 steps with 512 atoms -Performance: 2.633 ns/day, 9.116 hours/ns, 152.349 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.274 ns/day, 7.331 hours/ns, 189.448 timesteps/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.040685 | 0.050668 | 0.063339 | 3.6 | 77.19 +Pair | 0.031353 | 0.038631 | 0.04922 | 3.3 | 73.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00077748 | 0.013466 | 0.023423 | 7.0 | 20.52 -Output | 0.0013893 | 0.0014307 | 0.001461 | 0.1 | 2.18 -Modify | 2.1935e-05 | 2.6524e-05 | 3.0994e-05 | 0.1 | 0.04 -Other | | 4.733e-05 | | | 0.07 +Comm | 0.0018575 | 0.012532 | 0.019807 | 5.9 | 23.74 +Output | 0.0014849 | 0.0015269 | 0.0016224 | 0.1 | 2.89 +Modify | 3.624e-05 | 4.2975e-05 | 5.0306e-05 | 0.0 | 0.08 +Other | | 5.269e-05 | | | 0.10 Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 @@ -287,7 +287,7 @@ compute perfxy all stress/atom NULL pair compute fxy all reduce sum c_perfxy[1] c_perfxy[2] c_perfxy[3] c_perfxy[4] c_perfxy[5] c_perfxy[6] thermo_style custom step lx ly lz xy xz yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] run 10 -Memory usage per processor = 8.91262 Mbytes +Per MPI rank memory allocation (min/avg/max) = 9.505 | 9.507 | 9.509 Mbytes Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 34 21.730089 21.727916 21.730089 0 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.1581426e-06 -1.1350015e-05 2436.6106 35 21.730089 21.727916 21.730089 4.3455832e-07 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 -6.7014652e-06 -1.1032048e-05 2436.6106 @@ -300,20 +300,20 @@ Step Lx Ly Lz Xy Xz Yz c_fxy[1] c_fxy[2] c_fxy[3] c_fxy[4] c_fxy[5] c_fxy[6] 42 21.730089 21.727916 21.730089 3.4764665e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1705.531 -0.00093156087 2436.6106 43 21.730089 21.727916 21.730089 3.9110248e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 1949.1783 -0.0010618138 2436.6106 44 21.730089 21.727916 21.730089 4.3455832e-06 0 4.3460177e-06 2234831.5 1545950.9 2234831.5 2192.8256 -0.0011926577 2436.6106 -Loop time of 0.0657181 on 4 procs for 10 steps with 512 atoms +Loop time of 0.0532025 on 4 procs for 10 steps with 512 atoms -Performance: 2.629 ns/day, 9.128 hours/ns, 152.165 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3.248 ns/day, 7.389 hours/ns, 187.961 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.040015 | 0.050405 | 0.063468 | 3.7 | 76.70 +Pair | 0.031092 | 0.039043 | 0.049599 | 3.4 | 73.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00079203 | 0.013852 | 0.024224 | 7.1 | 21.08 -Output | 0.0013652 | 0.001386 | 0.0014119 | 0.1 | 2.11 -Modify | 2.0981e-05 | 2.5392e-05 | 3.2902e-05 | 0.1 | 0.04 -Other | | 4.965e-05 | | | 0.08 +Comm | 0.0009048 | 0.012022 | 0.020445 | 6.4 | 22.60 +Output | 0.0015302 | 0.0020386 | 0.0026102 | 1.1 | 3.83 +Modify | 3.8862e-05 | 4.4942e-05 | 5.1498e-05 | 0.0 | 0.08 +Other | | 5.406e-05 | | | 0.10 Nlocal: 128 ave 164 max 100 min Histogram: 1 0 0 2 0 0 0 0 0 1 diff --git a/examples/comb/log.5Oct16.comb.Si.g++.1 b/examples/comb/log.27Nov18.comb.Si.g++.1 similarity index 80% rename from examples/comb/log.5Oct16.comb.Si.g++.1 rename to examples/comb/log.27Nov18.comb.Si.g++.1 index 517c7ba3061e152f4c9a9de966dc403fdd91efef..1a37d41a9a5d41a12f3a1c8aaf33cdd323d13262 100644 --- a/examples/comb/log.5Oct16.comb.Si.g++.1 +++ b/examples/comb/log.27Nov18.comb.Si.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pure Si crystal, structure created by LAMMPS, qeq off units metal @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 512 atoms + Time spent = 0.000380754 secs mass 1 29.0 pair_style comb @@ -42,13 +44,18 @@ thermo 1 run 10 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 4 4 4 -Memory usage per processor = 6.47955 Mbytes + binsize = 6.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.855 | 7.855 | 7.855 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 1 10.097843 -4.6284152 -4.6297179 -4.6297179 0 1140.8131 10246.592 21.72 21.72 21.72 0 @@ -61,20 +68,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 8 9.9628496 -4.6284152 -4.6297005 -4.6297005 0 1142.5666 10246.592 21.72 21.72 21.72 0 9 9.9267173 -4.6284152 -4.6296958 -4.6296958 0 1143.0353 10246.592 21.72 21.72 21.72 0 10 9.8864817 -4.6284152 -4.6296906 -4.6296906 0 1143.5568 10246.592 21.72 21.72 21.72 0 -Loop time of 0.187379 on 1 procs for 10 steps with 512 atoms +Loop time of 0.135568 on 1 procs for 10 steps with 512 atoms -Performance: 0.922 ns/day, 26.025 hours/ns, 53.368 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1.275 ns/day, 18.829 hours/ns, 73.764 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.18685 | 0.18685 | 0.18685 | 0.0 | 99.72 +Pair | 0.13472 | 0.13472 | 0.13472 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.14 -Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.06 -Modify | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.04 -Other | | 7.2e-05 | | | 0.04 +Comm | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.33 +Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.17 +Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.06 +Other | | 8.512e-05 | | | 0.06 Nlocal: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/comb/log.5Oct16.comb.Si.g++.4 b/examples/comb/log.27Nov18.comb.Si.g++.4 similarity index 80% rename from examples/comb/log.5Oct16.comb.Si.g++.4 rename to examples/comb/log.27Nov18.comb.Si.g++.4 index 0c91786f20e9fd2d0bebdb1cd9da08cad4a6169c..2cbe145f8543942acb1e8781c13bf16b56631cca 100644 --- a/examples/comb/log.5Oct16.comb.Si.g++.4 +++ b/examples/comb/log.27Nov18.comb.Si.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pure Si crystal, structure created by LAMMPS, qeq off units metal @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 0) to (21.72 21.72 21.72) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 512 atoms + Time spent = 0.000349522 secs mass 1 29.0 pair_style comb @@ -42,13 +44,18 @@ thermo 1 run 10 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 1 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.5 ghost atom cutoff = 12.5 - binsize = 6.25 -> bins = 4 4 4 -Memory usage per processor = 6.39352 Mbytes + binsize = 6.25, bins = 4 4 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.99 | 6.99 | 6.99 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 0 10.1 -4.6284152 -4.6297182 -4.6297182 0 1140.7851 10246.592 21.72 21.72 21.72 0 1 10.097841 -4.6284152 -4.6297179 -4.6297179 0 1140.8134 10246.592 21.72 21.72 21.72 0 @@ -61,20 +68,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz 8 9.9627224 -4.6284152 -4.6297005 -4.6297005 0 1142.5835 10246.592 21.72 21.72 21.72 0 9 9.9265602 -4.6284152 -4.6296958 -4.6296958 0 1143.0565 10246.592 21.72 21.72 21.72 0 10 9.8862927 -4.6284152 -4.6296906 -4.6296906 0 1143.5829 10246.592 21.72 21.72 21.72 0 -Loop time of 0.0527902 on 4 procs for 10 steps with 512 atoms +Loop time of 0.0424338 on 4 procs for 10 steps with 512 atoms -Performance: 3.273 ns/day, 7.332 hours/ns, 189.429 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 4.072 ns/day, 5.894 hours/ns, 235.661 timesteps/s +93.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.045993 | 0.047917 | 0.051259 | 0.9 | 90.77 +Pair | 0.034115 | 0.035889 | 0.040149 | 1.3 | 84.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0010545 | 0.0044153 | 0.0063219 | 3.0 | 8.36 -Output | 0.00030351 | 0.00033081 | 0.00036931 | 0.1 | 0.63 -Modify | 2.3365e-05 | 2.6286e-05 | 2.8372e-05 | 0.0 | 0.05 -Other | | 0.0001011 | | | 0.19 +Comm | 0.0015998 | 0.0058764 | 0.0076761 | 3.2 | 13.85 +Output | 0.00023532 | 0.00029427 | 0.00042939 | 0.0 | 0.69 +Modify | 2.7418e-05 | 2.9385e-05 | 3.1948e-05 | 0.0 | 0.07 +Other | | 0.0003446 | | | 0.81 Nlocal: 128 ave 128 max 128 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/comb/log.5Oct16.comb3.g++.1 b/examples/comb/log.27Nov18.comb3.g++.1 similarity index 77% rename from examples/comb/log.5Oct16.comb3.g++.1 rename to examples/comb/log.27Nov18.comb3.g++.1 index d6342dbf5467ebae9abc8ff81d7acae677e557e4..10120130d18e8756d4d3ed0c91d19c4eb9d46556 100644 --- a/examples/comb/log.5Oct16.comb3.g++.1 +++ b/examples/comb/log.27Nov18.comb3.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Graphene-OH on Cu2O (110) surface units metal @@ -40,18 +41,23 @@ velocity all create 300.0 2398378 thermo 10 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 4 4 6 -Memory usage per processor = 4.95036 Mbytes + binsize = 6.5, bins = 4 4 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb3, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.04 | 12.04 | 12.04 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162 10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162 20 732.82159 -4.5169309 -4.6115167 -4.0435338 -0.56798291 -12197.607 17719.012 21.3 24.6 33.8162 - 30 906.42366 -4.517088 -4.6340807 -4.0657272 -0.56835345 -8825.2434 17719.012 21.3 24.6 33.8162 + 30 906.42367 -4.517088 -4.6340807 -4.0657272 -0.56835345 -8825.2434 17719.012 21.3 24.6 33.8162 40 957.57065 -4.5172533 -4.6408475 -4.0717295 -0.56911807 -12551.812 17719.012 21.3 24.6 33.8162 50 920.31413 -4.517436 -4.6362215 -4.0660108 -0.57021068 -11911.093 17719.012 21.3 24.6 33.8162 60 1003.2 -4.5176403 -4.647124 -4.0757679 -0.57135607 1337.5658 17719.012 21.3 24.6 33.8162 @@ -59,20 +65,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162 90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162 100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162 -Loop time of 44.821 on 1 procs for 100 steps with 682 atoms +Loop time of 32.3303 on 1 procs for 100 steps with 682 atoms -Performance: 0.039 ns/day, 622.513 hours/ns, 2.231 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.053 ns/day, 449.032 hours/ns, 3.093 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.702 | 10.702 | 10.702 | 0.0 | 23.88 +Pair | 8.3833 | 8.3833 | 8.3833 | 0.0 | 25.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0028968 | 0.0028968 | 0.0028968 | 0.0 | 0.01 -Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 -Modify | 34.115 | 34.115 | 34.115 | 0.0 | 76.11 -Other | | 0.001503 | | | 0.00 +Comm | 0.003716 | 0.003716 | 0.003716 | 0.0 | 0.01 +Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 +Modify | 23.942 | 23.942 | 23.942 | 0.0 | 74.05 +Other | | 0.001301 | | | 0.00 Nlocal: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -87,4 +93,4 @@ Total # of neighbors = 355216 Ave neighs/atom = 520.845 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:47 +Total wall time: 0:00:34 diff --git a/examples/comb/log.5Oct16.comb3.g++.4 b/examples/comb/log.27Nov18.comb3.g++.4 similarity index 79% rename from examples/comb/log.5Oct16.comb3.g++.4 rename to examples/comb/log.27Nov18.comb3.g++.4 index 39c032b9c5d1cb1d1dee86994c864574aa4ab7f5..2e87771f1f586165159af479e1f4c15c75e29c06 100644 --- a/examples/comb/log.5Oct16.comb3.g++.4 +++ b/examples/comb/log.27Nov18.comb3.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Graphene-OH on Cu2O (110) surface units metal @@ -40,13 +41,18 @@ velocity all create 300.0 2398378 thermo 10 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 4 4 6 -Memory usage per processor = 4.95436 Mbytes + binsize = 6.5, bins = 4 4 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair comb3, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.978 | 9.688 | 10.4 Mbytes Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 0 300 -4.5167776 -4.5554988 -3.9875717 -0.56792713 -19801.669 17719.012 21.3 24.6 33.8162 10 467.10265 -4.5167723 -4.5770615 -4.0093169 -0.56774462 -15438.86 17719.012 21.3 24.6 33.8162 @@ -59,20 +65,20 @@ Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz 80 1188.3196 -4.518095 -4.6714721 -4.0978283 -0.57364387 12411.934 17719.012 21.3 24.6 33.8162 90 1193.9207 -4.5183329 -4.672433 -4.0976379 -0.57479504 15405.848 17719.012 21.3 24.6 33.8162 100 1197.343 -4.5185478 -4.6730896 -4.0971431 -0.57594648 17853.038 17719.012 21.3 24.6 33.8162 -Loop time of 20.2521 on 4 procs for 100 steps with 682 atoms +Loop time of 15.9617 on 4 procs for 100 steps with 682 atoms -Performance: 0.085 ns/day, 281.279 hours/ns, 4.938 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.108 ns/day, 221.691 hours/ns, 6.265 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.1898 | 3.3988 | 4.7081 | 65.6 | 16.78 +Pair | 2.2602 | 3.3385 | 4.4367 | 57.4 | 20.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013637 | 1.3219 | 2.5298 | 105.1 | 6.53 -Output | 0.00034475 | 0.00035816 | 0.00038099 | 0.1 | 0.00 -Modify | 15.528 | 15.528 | 15.529 | 0.0 | 76.68 -Other | | 0.002504 | | | 0.01 +Comm | 0.09019 | 1.1876 | 2.265 | 96.2 | 7.44 +Output | 0.00035334 | 0.0005967 | 0.0013168 | 0.0 | 0.00 +Modify | 11.432 | 11.432 | 11.432 | 0.0 | 71.62 +Other | | 0.002874 | | | 0.02 Nlocal: 170.5 ave 245 max 100 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -87,4 +93,4 @@ Total # of neighbors = 355216 Ave neighs/atom = 520.845 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:21 +Total wall time: 0:00:16 diff --git a/examples/controller/in.controller b/examples/controller/in.controller old mode 100755 new mode 100644 diff --git a/examples/controller/log.5Oct16.controller.g++.1 b/examples/controller/log.27Nov18.controller.g++.1 similarity index 81% rename from examples/controller/log.5Oct16.controller.g++.1 rename to examples/controller/log.27Nov18.controller.g++.1 index 5b30a14007d018aaf9ccae9011734d5a3d305d1e..64b9beda3b1f858f7eb76634673006a7f7c4c988 100644 --- a/examples/controller/log.5Oct16.controller.g++.1 +++ b/examples/controller/log.27Nov18.controller.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt, thermostatted by fix controller units lj @@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.00062418 secs mass 1 1.0 velocity all create 1.44 87287 loop geom @@ -32,13 +34,18 @@ fix tstat all langevin v_tcontrol 0.5 0.5 2938940 thermo 50 run 500 Neighbor list info ... - 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 12 -Memory usage per processor = 2.19271 Mbytes + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 50 0.61784238 -5.9328913 0 -5.0063594 -0.8309723 @@ -51,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press 400 0.49885979 -6.157314 0 -5.4092114 -2.1544075 450 0.50261633 -6.1458076 0 -5.3920716 -2.1080502 500 0.51198903 -6.1441158 0 -5.3763242 -2.0677941 -Loop time of 1.51804 on 1 procs for 500 steps with 4000 atoms +Loop time of 1.55006 on 1 procs for 500 steps with 4000 atoms -Performance: 142288.277 tau/day, 329.371 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 139349.249 tau/day, 322.568 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 80.05 -Neigh | 0.16464 | 0.16464 | 0.16464 | 0.0 | 10.85 -Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 1.47 -Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 -Modify | 0.10936 | 0.10936 | 0.10936 | 0.0 | 7.20 -Other | | 0.006292 | | | 0.41 +Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 78.16 +Neigh | 0.18784 | 0.18784 | 0.18784 | 0.0 | 12.12 +Comm | 0.027217 | 0.027217 | 0.027217 | 0.0 | 1.76 +Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.02 +Modify | 0.1171 | 0.1171 | 0.1171 | 0.0 | 7.55 +Other | | 0.006078 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -90,7 +97,7 @@ fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_t # run with controller run 2500 -Memory usage per processor = 2.19271 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.51198903 -6.1441158 0 -5.3763242 -2.0677941 550 0.50342035 -6.1446822 0 -5.3897404 -2.0872641 @@ -143,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press 2900 1.5287303 -4.8393493 0 -2.546827 5.3276564 2950 1.5175567 -4.8779763 0 -2.6022104 5.1592321 3000 1.5038518 -4.8714664 0 -2.6162526 5.1494048 -Loop time of 7.82673 on 1 procs for 2500 steps with 4000 atoms +Loop time of 7.9877 on 1 procs for 2500 steps with 4000 atoms -Performance: 137988.733 tau/day, 319.418 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 135207.915 tau/day, 312.981 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.2774 | 6.2774 | 6.2774 | 0.0 | 80.21 -Neigh | 0.85491 | 0.85491 | 0.85491 | 0.0 | 10.92 -Comm | 0.11304 | 0.11304 | 0.11304 | 0.0 | 1.44 -Output | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.01 -Modify | 0.55013 | 0.55013 | 0.55013 | 0.0 | 7.03 -Other | | 0.0303 | | | 0.39 +Pair | 6.2628 | 6.2628 | 6.2628 | 0.0 | 78.41 +Neigh | 0.97669 | 0.97669 | 0.97669 | 0.0 | 12.23 +Comm | 0.13389 | 0.13389 | 0.13389 | 0.0 | 1.68 +Output | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.02 +Modify | 0.58344 | 0.58344 | 0.58344 | 0.0 | 7.30 +Other | | 0.02927 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/controller/log.5Oct16.controller.g++.4 b/examples/controller/log.27Nov18.controller.g++.4 similarity index 81% rename from examples/controller/log.5Oct16.controller.g++.4 rename to examples/controller/log.27Nov18.controller.g++.4 index 21e1f58f36f76e340684cebcb949154195115f3b..9584c0a8a0e78135f6760718436fc6737e25c3b0 100644 --- a/examples/controller/log.5Oct16.controller.g++.4 +++ b/examples/controller/log.27Nov18.controller.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt, thermostatted by fix controller units lj @@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000405788 secs mass 1 1.0 velocity all create 1.44 87287 loop geom @@ -32,13 +34,18 @@ fix tstat all langevin v_tcontrol 0.5 0.5 2938940 thermo 50 run 500 Neighbor list info ... - 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 12 -Memory usage per processor = 2.10344 Mbytes + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 50 0.61546984 -5.9273631 0 -5.0043892 -0.80234884 @@ -51,20 +58,20 @@ Step Temp E_pair E_mol TotEng Press 400 0.50869337 -6.1435002 0 -5.3806509 -2.0654599 450 0.50821435 -6.1436659 0 -5.381535 -2.0660991 500 0.51057155 -6.138733 0 -5.3730671 -2.0305015 -Loop time of 0.474689 on 4 procs for 500 steps with 4000 atoms +Loop time of 0.469437 on 4 procs for 500 steps with 4000 atoms -Performance: 455034.992 tau/day, 1053.322 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 460125.812 tau/day, 1065.106 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.31692 | 0.32816 | 0.35039 | 2.3 | 69.13 -Neigh | 0.042872 | 0.044288 | 0.046693 | 0.7 | 9.33 -Comm | 0.043676 | 0.070658 | 0.084897 | 6.0 | 14.89 -Output | 0.00025439 | 0.0002867 | 0.00030446 | 0.1 | 0.06 -Modify | 0.02728 | 0.028604 | 0.030571 | 0.8 | 6.03 -Other | | 0.002697 | | | 0.57 +Pair | 0.31917 | 0.32582 | 0.32979 | 0.7 | 69.41 +Neigh | 0.048915 | 0.051251 | 0.053828 | 0.8 | 10.92 +Comm | 0.054731 | 0.059151 | 0.069726 | 2.5 | 12.60 +Output | 0.00028014 | 0.00033808 | 0.00048709 | 0.0 | 0.07 +Modify | 0.02967 | 0.031206 | 0.033305 | 0.8 | 6.65 +Other | | 0.00167 | | | 0.36 Nlocal: 1000 ave 1027 max 969 min Histogram: 1 0 0 1 0 0 0 0 1 1 @@ -90,7 +97,7 @@ fix 10 all controller 100 1.0 0.5 0.0 0.0 c_thermo_t # run with controller run 2500 -Memory usage per processor = 2.10344 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.51057155 -6.138733 0 -5.3730671 -2.0305015 550 0.50420106 -6.1501845 0 -5.394072 -2.095219 @@ -143,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press 2900 1.4994026 -4.8400966 0 -2.591555 5.3231654 2950 1.5057915 -4.8842358 0 -2.6261131 5.1645778 3000 1.5038806 -4.8661399 0 -2.610883 5.2228747 -Loop time of 2.33203 on 4 procs for 2500 steps with 4000 atoms +Loop time of 2.39888 on 4 procs for 2500 steps with 4000 atoms -Performance: 463116.726 tau/day, 1072.029 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 450209.527 tau/day, 1042.152 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.6173 | 1.6621 | 1.7135 | 3.2 | 71.27 -Neigh | 0.2201 | 0.22394 | 0.23011 | 0.9 | 9.60 -Comm | 0.22619 | 0.29012 | 0.33801 | 8.8 | 12.44 -Output | 0.001302 | 0.0013426 | 0.0013707 | 0.1 | 0.06 -Modify | 0.13805 | 0.14195 | 0.14664 | 0.9 | 6.09 -Other | | 0.01257 | | | 0.54 +Pair | 1.6469 | 1.6659 | 1.7027 | 1.7 | 69.45 +Neigh | 0.25338 | 0.26008 | 0.26833 | 1.2 | 10.84 +Comm | 0.24458 | 0.30644 | 0.33939 | 6.6 | 12.77 +Output | 0.0012605 | 0.0020466 | 0.0043511 | 2.9 | 0.09 +Modify | 0.15009 | 0.15611 | 0.16933 | 2.0 | 6.51 +Other | | 0.008278 | | | 0.35 Nlocal: 1000 ave 1014 max 988 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/examples/coreshell/log.9Nov16.coreshell.dsf.g++.1 b/examples/coreshell/log.27Nov18.coreshell.dsf.g++.1 similarity index 84% rename from examples/coreshell/log.9Nov16.coreshell.dsf.g++.1 rename to examples/coreshell/log.27Nov18.coreshell.dsf.g++.1 index f58970fff0bbc28d6b8b5c4fee7f256473529024..12fd548f024ecf88a8380245a20f6c3bb4da62df 100644 --- a/examples/coreshell/log.9Nov16.coreshell.dsf.g++.1 +++ b/examples/coreshell/log.27Nov18.coreshell.dsf.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (27 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Testsystem for core-shell model compared to Mitchel and Finchham # Hendrik Heenen, June 2014 @@ -68,12 +69,17 @@ thermo_modify temp CSequ velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 - binsize = 11 -> bins = 3 3 3 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/dsf/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard velocity all scale 1427 temp CSequ fix thermoberendsen all temp/berendsen 1427 1427 0.4 @@ -84,7 +90,7 @@ fix_modify thermoberendsen temp CSequ timestep 0.002 run 500 -Memory usage per processor = 7.04355 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -635.80596 -675.46362 39.657659 1427 -21302.622 -675.46362 1.6320365 -677.09565 0 0 1.3517686e-14 2.942091e-15 13990.5 50 -633.9898 -666.02679 32.03699 1152.7858 -4578.5681 -668.50431 37.800204 -706.30452 0 2.4775226 14.568073 4.3012389 13990.5 @@ -97,21 +103,21 @@ Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fm 400 -625.02586 -661.46042 36.434568 1311.0236 -868.2031 -664.40231 43.21398 -707.61629 0 2.9418875 14.945389 2.7493413 13990.5 450 -624.3278 -660.50844 36.180639 1301.8865 -2203.3944 -663.49896 40.008669 -703.50763 0 2.9905179 14.158866 1.7299899 13990.5 500 -623.56254 -661.33839 37.775849 1359.2869 -810.50736 -664.11652 42.993999 -707.11052 0 2.7781274 13.68709 2.9115277 13990.5 -Loop time of 10.7162 on 1 procs for 500 steps with 432 atoms +Loop time of 8.43387 on 1 procs for 500 steps with 432 atoms -Performance: 8.063 ns/day, 2.977 hours/ns, 46.658 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 10.244 ns/day, 2.343 hours/ns, 59.285 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.478 | 10.478 | 10.478 | 0.0 | 97.78 -Bond | 0.0029511 | 0.0029511 | 0.0029511 | 0.0 | 0.03 -Neigh | 0.14159 | 0.14159 | 0.14159 | 0.0 | 1.32 -Comm | 0.074382 | 0.074382 | 0.074382 | 0.0 | 0.69 -Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.01 -Modify | 0.010588 | 0.010588 | 0.010588 | 0.0 | 0.10 -Other | | 0.007748 | | | 0.07 +Pair | 8.1175 | 8.1175 | 8.1175 | 0.0 | 96.25 +Bond | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.02 +Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 2.52 +Comm | 0.085533 | 0.085533 | 0.085533 | 0.0 | 1.01 +Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 +Modify | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.14 +Other | | 0.003863 | | | 0.05 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -131,7 +137,7 @@ unfix thermoberendsen # ------------------------ Dynamic Run ------------------------------- run 1000 -Memory usage per processor = 7.04355 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 500 -623.56254 -661.33839 37.775849 1359.2869 -810.50736 -664.11652 42.993999 -707.11052 0 2.7781274 13.68709 2.9115277 13990.5 550 -623.5004 -660.74472 37.244326 1340.1611 -1413.4326 -663.99669 41.875014 -705.8717 0 3.2519651 15.097948 2.278405 13990.5 @@ -154,21 +160,21 @@ Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fm 1400 -623.50803 -660.03912 36.53109 1314.4968 362.97431 -663.24909 45.772904 -709.02199 0 3.2099708 14.566488 1.9170714 13990.5 1450 -623.51243 -659.65548 36.143052 1300.534 2853.0755 -663.0534 51.355353 -714.40875 0 3.3979157 15.890282 2.5251359 13990.5 1500 -623.51621 -661.87741 38.361201 1380.3496 740.04973 -665.00896 46.208742 -711.2177 0 3.1315492 15.168927 2.4710846 13990.5 -Loop time of 22.2766 on 1 procs for 1000 steps with 432 atoms +Loop time of 16.907 on 1 procs for 1000 steps with 432 atoms -Performance: 7.757 ns/day, 3.094 hours/ns, 44.890 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 10.221 ns/day, 2.348 hours/ns, 59.147 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.8 | 21.8 | 21.8 | 0.0 | 97.86 -Bond | 0.005852 | 0.005852 | 0.005852 | 0.0 | 0.03 -Neigh | 0.30423 | 0.30423 | 0.30423 | 0.0 | 1.37 -Comm | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.65 -Output | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.00 -Modify | 0.0064189 | 0.0064189 | 0.0064189 | 0.0 | 0.03 -Other | | 0.01527 | | | 0.07 +Pair | 16.247 | 16.247 | 16.247 | 0.0 | 96.09 +Bond | 0.0039518 | 0.0039518 | 0.0039518 | 0.0 | 0.02 +Neigh | 0.46795 | 0.46795 | 0.46795 | 0.0 | 2.77 +Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 1.01 +Output | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.00 +Modify | 0.0065799 | 0.0065799 | 0.0065799 | 0.0 | 0.04 +Other | | 0.009467 | | | 0.06 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -182,4 +188,4 @@ Ave neighs/atom = 687.803 Ave special neighs/atom = 1 Neighbor list builds = 44 Dangerous builds = 0 -Total wall time: 0:00:33 +Total wall time: 0:00:25 diff --git a/examples/coreshell/log.9Nov16.coreshell.dsf.g++.4 b/examples/coreshell/log.27Nov18.coreshell.dsf.g++.4 similarity index 85% rename from examples/coreshell/log.9Nov16.coreshell.dsf.g++.4 rename to examples/coreshell/log.27Nov18.coreshell.dsf.g++.4 index ccf1b4b0359221d2f8a5343dd0b80f8c26cd6e18..fddddee49bb198f5f2fa34c2780ec4765584efc9 100644 --- a/examples/coreshell/log.9Nov16.coreshell.dsf.g++.4 +++ b/examples/coreshell/log.27Nov18.coreshell.dsf.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (26 Jan 2017) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Testsystem for core-shell model compared to Mitchel and Finchham # Hendrik Heenen, June 2014 @@ -74,7 +75,8 @@ Neighbor list info ... ghost atom cutoff = 22 binsize = 11, bins = 3 3 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair born/coul/dsf/cs, half, perpetual + (1) pair born/coul/dsf/cs, perpetual + attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard @@ -88,7 +90,7 @@ fix_modify thermoberendsen temp CSequ timestep 0.002 run 500 -Memory usage per processor = 6.8559 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.881 | 6.881 | 6.881 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -635.80596 -675.46362 39.657659 1427 -21302.622 -675.46362 1.6320365 -677.09565 0 0 1.5814015e-14 3.2317898e-15 13990.5 50 -634.07021 -666.11867 32.048452 1153.1982 -4560.945 -668.28236 37.756542 -706.0389 0 2.163691 13.802484 3.022372 13990.5 @@ -101,21 +103,21 @@ Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fm 400 -625.09344 -661.26404 36.1706 1301.5253 -729.96729 -664.10334 43.468765 -707.57211 0 2.8392963 13.663555 1.9067551 13990.5 450 -624.46214 -660.01362 35.551477 1279.2474 -1617.7158 -663.06571 41.644856 -704.71057 0 3.0520921 14.527005 1.7280213 13990.5 500 -623.49246 -659.2527 35.76024 1286.7593 -935.99238 -662.32953 43.038808 -705.36834 0 3.0768302 14.099593 1.9831106 13990.5 -Loop time of 4.09864 on 4 procs for 500 steps with 432 atoms +Loop time of 2.44013 on 4 procs for 500 steps with 432 atoms -Performance: 21.080 ns/day, 1.139 hours/ns, 121.992 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 35.408 ns/day, 0.678 hours/ns, 204.907 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3804 | 3.568 | 3.8354 | 8.9 | 87.05 -Bond | 0.00074339 | 0.00079519 | 0.00087976 | 0.0 | 0.02 -Neigh | 0.045851 | 0.046084 | 0.046361 | 0.1 | 1.12 -Comm | 0.20413 | 0.47123 | 0.65875 | 24.3 | 11.50 -Output | 0.00044298 | 0.00046057 | 0.00051165 | 0.0 | 0.01 -Modify | 0.0064909 | 0.0067219 | 0.0069766 | 0.2 | 0.16 -Other | | 0.005345 | | | 0.13 +Pair | 2.0321 | 2.1124 | 2.1759 | 3.6 | 86.57 +Bond | 0.00069523 | 0.00071579 | 0.00074148 | 0.0 | 0.03 +Neigh | 0.060491 | 0.060606 | 0.060709 | 0.0 | 2.48 +Comm | 0.19263 | 0.25562 | 0.33556 | 10.4 | 10.48 +Output | 0.00041246 | 0.00057316 | 0.0010512 | 0.0 | 0.02 +Modify | 0.0059495 | 0.0062472 | 0.006577 | 0.4 | 0.26 +Other | | 0.00394 | | | 0.16 Nlocal: 108 ave 114 max 105 min Histogram: 1 1 1 0 0 0 0 0 0 1 @@ -135,7 +137,7 @@ unfix thermoberendsen # ------------------------ Dynamic Run ------------------------------- run 1000 -Memory usage per processor = 6.85787 Mbytes +Per MPI rank memory allocation (min/avg/max) = 6.883 | 6.948 | 7.138 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 500 -623.49319 -659.2527 35.759511 1286.7331 -936.04802 -662.32953 43.038808 -705.36834 0 3.0768302 14.099593 1.9831106 13990.5 550 -623.44059 -663.57938 40.138795 1444.3127 -935.73484 -666.2789 42.563337 -708.84224 0 2.6995167 13.918509 2.3189805 13990.5 @@ -158,21 +160,21 @@ Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fm 1400 -623.47124 -661.45375 37.982513 1366.7233 -379.56023 -664.6321 43.788306 -708.42041 0 3.1783497 14.251126 1.7415409 13990.5 1450 -623.46671 -660.17518 36.708464 1320.8792 -374.37056 -662.92706 44.083648 -707.01071 0 2.7518803 15.210167 1.9984277 13990.5 1500 -623.50515 -659.06488 35.559725 1279.5442 260.37822 -662.39548 45.779764 -708.17524 0 3.3306005 14.682396 2.4201107 13990.5 -Loop time of 8.26746 on 4 procs for 1000 steps with 432 atoms +Loop time of 5.16152 on 4 procs for 1000 steps with 432 atoms -Performance: 20.901 ns/day, 1.148 hours/ns, 120.956 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 33.478 ns/day, 0.717 hours/ns, 193.741 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.706 | 7.1568 | 7.6597 | 12.7 | 86.57 -Bond | 0.0014617 | 0.0015531 | 0.0016506 | 0.2 | 0.02 -Neigh | 0.10511 | 0.10522 | 0.10532 | 0.0 | 1.27 -Comm | 0.48547 | 0.98841 | 1.4393 | 34.0 | 11.96 -Output | 0.0012085 | 0.0012462 | 0.0013196 | 0.1 | 0.02 -Modify | 0.0021446 | 0.0021989 | 0.0022545 | 0.1 | 0.03 -Other | | 0.01204 | | | 0.15 +Pair | 4.0761 | 4.2795 | 4.6259 | 10.9 | 82.91 +Bond | 0.0013907 | 0.0014481 | 0.0015037 | 0.1 | 0.03 +Neigh | 0.13612 | 0.13618 | 0.13624 | 0.0 | 2.64 +Comm | 0.38391 | 0.73074 | 0.93346 | 26.3 | 14.16 +Output | 0.00096703 | 0.0014517 | 0.0028937 | 2.2 | 0.03 +Modify | 0.0022988 | 0.0024452 | 0.0025537 | 0.2 | 0.05 +Other | | 0.009786 | | | 0.19 Nlocal: 108 ave 114 max 94 min Histogram: 1 0 0 0 0 0 0 0 1 2 @@ -186,4 +188,4 @@ Ave neighs/atom = 687.484 Ave special neighs/atom = 1 Neighbor list builds = 46 Dangerous builds = 0 -Total wall time: 0:00:12 +Total wall time: 0:00:07 diff --git a/examples/coreshell/log.27Nov18.coreshell.g++.1 b/examples/coreshell/log.27Nov18.coreshell.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..ac37069a1d6dc7633f1372318fb629a6f75d070f --- /dev/null +++ b/examples/coreshell/log.27Nov18.coreshell.g++.1 @@ -0,0 +1,218 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Testsystem for core-shell model compared to Mitchel and Finchham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CStemp all temp/cs cores shells +compute thermo_press_lmp all pressure thermo_temp # press for correct kinetic scalar + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CStemp press thermo_press_lmp + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CStemp +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/long/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CStemp + +# thermostating using the core/shell decoupling + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CStemp + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 17.29 | 17.29 | 17.29 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5 + 50 -634.17327 -666.17818 32.004909 1151.6314 -4029.8418 -667.9562 37.809071 989.23283 -1694.9981 1.7780231 9.7133792 2.191797 13990.5 + 100 -631.93507 -661.91226 29.977186 1078.6679 -3171.7799 -664.06719 39.33341 991.36934 -1694.7699 2.1549313 11.091423 2.1704389 13990.5 + 150 -630.16811 -663.12417 32.956056 1185.8565 143.26508 -665.48036 46.253769 982.97454 -1694.7087 2.3561935 11.467913 2.1652595 13990.5 + 200 -628.62323 -663.64922 35.025998 1260.3391 -1622.4126 -665.96878 41.661879 986.81675 -1694.4474 2.3195587 10.597709 2.9538262 13990.5 + 250 -627.31045 -662.01825 34.7078 1248.8894 -1509.6621 -664.50312 42.101718 987.90197 -1694.5068 2.4848739 10.392757 1.6933711 13990.5 + 300 -626.57622 -660.97494 34.39872 1237.7678 -1637.8094 -663.48087 41.653234 989.53228 -1694.6664 2.5059303 11.204361 2.2809738 13990.5 + 350 -625.91962 -665.35837 39.438749 1419.123 -1351.4779 -667.6167 41.582456 985.53382 -1694.733 2.2583289 10.83106 1.8963347 13990.5 + 400 -625.24849 -660.77642 35.527934 1278.4003 -424.45104 -663.12602 43.890331 987.75201 -1694.7684 2.3495966 11.521966 2.175931 13990.5 + 450 -624.67743 -662.88678 38.209353 1374.8857 1109.0155 -665.43212 46.964803 982.35208 -1694.749 2.5453383 11.002405 2.0014356 13990.5 + 500 -624.30215 -661.97859 37.676437 1355.7098 -998.57286 -664.60382 42.373117 987.59021 -1694.5671 2.625227 11.153883 2.8270306 13990.5 +Loop time of 6.53907 on 1 procs for 500 steps with 432 atoms + +Performance: 13.213 ns/day, 1.816 hours/ns, 76.463 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.6198 | 5.6198 | 5.6198 | 0.0 | 85.94 +Bond | 0.0020258 | 0.0020258 | 0.0020258 | 0.0 | 0.03 +Kspace | 0.57813 | 0.57813 | 0.57813 | 0.0 | 8.84 +Neigh | 0.23532 | 0.23532 | 0.23532 | 0.0 | 3.60 +Comm | 0.086898 | 0.086898 | 0.086898 | 0.0 | 1.33 +Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.01 +Modify | 0.012434 | 0.012434 | 0.012434 | 0.0 | 0.19 +Other | | 0.004004 | | | 0.06 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9338 ave 9338 max 9338 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297354 ave 297354 max 297354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297354 +Ave neighs/atom = 688.319 +Ave special neighs/atom = 1 +Neighbor list builds = 22 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 17.29 | 17.29 | 17.29 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -624.30215 -661.97859 37.676437 1355.7098 -998.57286 -664.60382 42.373117 987.59021 -1694.5671 2.625227 11.153883 2.8270306 13990.5 + 550 -624.30709 -662.13368 37.826594 1361.1129 327.40639 -664.76823 45.306662 984.72847 -1694.8034 2.6345475 10.879928 1.9751611 13990.5 + 600 -624.30993 -661.84513 37.535201 1350.6277 -983.48045 -664.36158 42.366067 987.87918 -1694.6068 2.5164439 10.210733 1.7891188 13990.5 + 650 -624.30501 -659.20528 34.90027 1255.8151 556.10903 -661.96404 46.567866 986.0511 -1694.583 2.7587602 13.154392 2.1649995 13990.5 + 700 -624.30909 -661.85126 37.54217 1350.8784 -134.38128 -664.38499 44.382232 985.80624 -1694.5735 2.5337309 10.991718 2.0394718 13990.5 + 750 -624.30994 -660.52853 36.218591 1303.2522 1197.4475 -663.29728 47.437035 984.08807 -1694.8224 2.7687507 11.683138 2.075797 13990.5 + 800 -624.30475 -659.88119 35.576433 1280.1454 358.11619 -662.81702 45.487454 986.41325 -1694.7177 2.9358301 11.519677 3.7837385 13990.5 + 850 -624.3061 -663.63946 39.333359 1415.3307 -33.011248 -666.10531 44.296094 984.32445 -1694.7258 2.4658499 11.039607 1.9232237 13990.5 + 900 -624.3004 -659.038 34.737607 1249.962 373.33796 -662.10263 45.838541 986.93651 -1694.8777 3.0646238 12.13843 2.4692874 13990.5 + 950 -624.30802 -663.36014 39.052124 1405.2111 290.61832 -665.78004 45.269372 983.76386 -1694.8133 2.4198995 11.723515 2.0708786 13990.5 + 1000 -624.30213 -659.49404 35.191918 1266.3094 -920.00206 -662.25664 42.950066 989.20183 -1694.4085 2.7625985 11.442653 1.8492839 13990.5 + 1050 -624.30371 -659.3839 35.080191 1262.2891 284.04674 -662.15204 45.828093 986.77381 -1694.7539 2.7681351 12.123317 1.8741591 13990.5 + 1100 -624.3052 -660.69507 36.389872 1309.4153 -282.65356 -663.18011 44.45192 987.28618 -1694.9182 2.4850386 11.032596 1.9763392 13990.5 + 1150 -624.30478 -657.75327 33.448496 1203.5759 1331.9067 -660.51356 48.445972 985.91346 -1694.873 2.7602894 13.583395 2.4702797 13990.5 + 1200 -624.30892 -664.76096 40.452036 1455.5841 -1970.8297 -666.85506 39.983487 988.02113 -1694.8597 2.0941031 9.5654747 1.9888352 13990.5 + 1250 -624.30486 -661.48101 37.176152 1337.708 1864.8469 -664.22952 48.84895 981.57501 -1694.6535 2.7485121 11.090466 1.9610957 13990.5 + 1300 -624.3122 -662.74179 38.429588 1382.8104 1775.1061 -665.4945 48.300257 980.84489 -1694.6396 2.7527096 11.276872 1.7562916 13990.5 + 1350 -624.30198 -659.95211 35.65013 1282.7973 -154.85356 -662.68735 44.54654 987.24605 -1694.4799 2.7352371 11.229424 2.4657127 13990.5 + 1400 -624.30362 -659.14451 34.840882 1253.6781 -159.66669 -662.01516 44.455993 988.18506 -1694.6562 2.87065 11.536771 1.6678 13990.5 + 1450 -624.30238 -661.91803 37.615642 1353.5222 993.97328 -664.55469 46.579213 983.57987 -1694.7138 2.6366597 11.343434 2.3751981 13990.5 + 1500 -624.31198 -659.70757 35.395599 1273.6385 2948.584 -662.67607 51.30697 980.45677 -1694.4398 2.9684904 11.953269 2.2096873 13990.5 +Loop time of 13.2154 on 1 procs for 1000 steps with 432 atoms + +Performance: 13.076 ns/day, 1.835 hours/ns, 75.669 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 11.363 | 11.363 | 11.363 | 0.0 | 85.98 +Bond | 0.0040638 | 0.0040638 | 0.0040638 | 0.0 | 0.03 +Kspace | 1.1573 | 1.1573 | 1.1573 | 0.0 | 8.76 +Neigh | 0.50039 | 0.50039 | 0.50039 | 0.0 | 3.79 +Comm | 0.17365 | 0.17365 | 0.17365 | 0.0 | 1.31 +Output | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.01 +Modify | 0.0068541 | 0.0068541 | 0.0068541 | 0.0 | 0.05 +Other | | 0.009295 | | | 0.07 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9380 ave 9380 max 9380 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 296922 ave 296922 max 296922 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 296922 +Ave neighs/atom = 687.319 +Ave special neighs/atom = 1 +Neighbor list builds = 47 +Dangerous builds = 0 +Total wall time: 0:00:19 diff --git a/examples/coreshell/log.27Nov18.coreshell.g++.4 b/examples/coreshell/log.27Nov18.coreshell.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..597ffc2660a9626711c0d8b675812b77088202d7 --- /dev/null +++ b/examples/coreshell/log.27Nov18.coreshell.g++.4 @@ -0,0 +1,218 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Testsystem for core-shell model compared to Mitchel and Finchham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CStemp all temp/cs cores shells +compute thermo_press_lmp all pressure thermo_temp # press for correct kinetic scalar + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CStemp press thermo_press_lmp + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CStemp +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/long/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CStemp + +# thermostating using the core/shell decoupling + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CStemp + +# 2 fmsec timestep + +timestep 0.002 +run 500 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 15.58 | 15.58 | 15.58 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5 + 50 -634.17349 -666.17817 32.004686 1151.6234 -4029.8405 -667.9562 37.809075 989.23283 -1694.9981 1.778024 9.7133822 2.1917966 13990.5 + 100 -631.93517 -661.91227 29.977104 1078.665 -3171.8044 -664.0672 39.333371 991.36937 -1694.7699 2.1549315 11.091441 2.1704346 13990.5 + 150 -630.16822 -663.12423 32.956001 1185.8545 143.24615 -665.48041 46.253736 982.97453 -1694.7087 2.3561828 11.467862 2.1651517 13990.5 + 200 -628.6223 -663.6493 35.026994 1260.375 -1622.4428 -665.96885 41.661825 986.81675 -1694.4474 2.3195537 10.597709 2.9538132 13990.5 + 250 -627.31146 -662.01843 34.706968 1248.8595 -1509.7149 -664.50329 42.10159 987.90193 -1694.5068 2.4848612 10.392642 1.693337 13990.5 + 300 -626.57661 -660.97479 34.398178 1237.7483 -1637.8266 -663.48071 41.653258 989.53241 -1694.6664 2.5059269 11.20455 2.2814851 13990.5 + 350 -625.91971 -665.3583 39.438589 1419.1172 -1351.5076 -667.61665 41.582479 985.53388 -1694.733 2.2583457 10.831559 1.8963688 13990.5 + 400 -625.24855 -660.7758 35.527253 1278.3758 -423.70384 -663.1256 43.89223 987.7506 -1694.7684 2.349799 11.523597 2.1775994 13990.5 + 450 -624.6774 -662.88749 38.210092 1374.9123 1108.7784 -665.43272 46.964156 982.35233 -1694.7492 2.5452316 11.002239 2.001871 13990.5 + 500 -624.30227 -661.97992 37.677648 1355.7533 -998.38049 -664.60501 42.373269 987.58935 -1694.5676 2.6250971 11.151918 2.8270144 13990.5 +Loop time of 1.9801 on 4 procs for 500 steps with 432 atoms + +Performance: 43.634 ns/day, 0.550 hours/ns, 252.513 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3316 | 1.4349 | 1.5717 | 7.8 | 72.46 +Bond | 0.00071955 | 0.00073642 | 0.00075316 | 0.0 | 0.04 +Kspace | 0.20621 | 0.33644 | 0.43824 | 15.7 | 16.99 +Neigh | 0.065812 | 0.065825 | 0.065829 | 0.0 | 3.32 +Comm | 0.11763 | 0.12492 | 0.12828 | 1.2 | 6.31 +Output | 0.0004766 | 0.0020956 | 0.0069461 | 6.1 | 0.11 +Modify | 0.0063045 | 0.0071256 | 0.0079646 | 1.0 | 0.36 +Other | | 0.008101 | | | 0.41 + +Nlocal: 108 ave 119 max 102 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Nghost: 6516 ave 6545 max 6491 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 74337.8 ave 81248 max 69989 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 297351 +Ave neighs/atom = 688.312 +Ave special neighs/atom = 1 +Neighbor list builds = 22 +Dangerous builds = 0 + +unfix thermoberendsen + +# ------------------------ Dynamic Run ------------------------------- + +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 15.59 | 15.65 | 15.84 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -624.30215 -661.97992 37.677763 1355.7575 -998.38049 -664.60501 42.373269 987.58935 -1694.5676 2.6250971 11.151918 2.8270144 13990.5 + 550 -624.307 -662.13312 37.826117 1361.0957 331.61441 -664.76755 45.316291 984.7202 -1694.804 2.6344363 10.876847 1.9725627 13990.5 + 600 -624.30999 -661.82604 37.516052 1349.9386 -977.02006 -664.34278 42.382897 987.88146 -1694.6071 2.5167365 10.214195 1.7874159 13990.5 + 650 -624.30519 -659.19917 34.89398 1255.5887 549.29026 -661.95827 46.555452 986.06834 -1694.5821 2.7590968 13.15971 2.150802 13990.5 + 700 -624.30925 -661.91134 37.60209 1353.0346 -173.75617 -664.45296 44.284848 985.83333 -1694.5711 2.5416162 10.971743 1.9844905 13990.5 + 750 -624.30957 -660.4111 36.101528 1299.0399 1224.7615 -663.20844 47.513495 984.09149 -1694.8134 2.7973427 11.760288 2.1436426 13990.5 + 800 -624.30443 -660.29859 35.994159 1295.1764 274.44426 -663.2484 45.216978 986.25498 -1694.7204 2.9498134 11.512509 4.0054687 13990.5 + 850 -624.30771 -663.64907 39.341363 1415.6187 339.0107 -666.13161 45.126833 983.39086 -1694.6493 2.4825413 11.020953 2.1719529 13990.5 + 900 -624.30318 -658.79061 34.487426 1240.9597 326.93573 -661.83606 45.870868 987.13858 -1694.8455 3.0454534 12.639272 1.9516031 13990.5 + 950 -624.30275 -663.63565 39.332892 1415.3139 -668.82258 -665.98818 43.090661 985.63359 -1694.7124 2.3525337 11.014784 2.0742438 13990.5 + 1000 -624.30302 -660.58037 36.27735 1305.3665 -725.43356 -663.2066 42.991534 988.36047 -1694.5586 2.6262239 10.521127 1.8763991 13990.5 + 1050 -624.30291 -660.75751 36.454601 1311.7445 834.87442 -663.66586 46.551242 984.37581 -1694.5929 2.908347 11.20897 2.1312758 13990.5 + 1100 -624.30709 -663.05705 38.749955 1394.3381 -709.57897 -665.5853 42.840927 986.33077 -1694.757 2.5282501 10.630015 2.6077838 13990.5 + 1150 -624.31167 -663.16861 38.856933 1398.1875 -202.93169 -665.68694 43.83137 985.37199 -1694.8903 2.5183367 10.924515 2.9847813 13990.5 + 1200 -624.30447 -660.45656 36.152088 1300.8592 -490.40029 -663.44614 43.512278 987.25887 -1694.2173 2.9895748 11.017505 2.1685389 13990.5 + 1250 -624.3046 -661.95895 37.654347 1354.9149 -1405.9374 -664.49438 41.407094 988.59571 -1694.4972 2.5354305 11.05786 2.0138426 13990.5 + 1300 -624.30002 -659.01152 34.711493 1249.0223 414.13124 -661.65532 45.873988 986.98863 -1694.5179 2.6438076 11.612439 2.2823703 13990.5 + 1350 -624.31114 -659.05277 34.741631 1250.1068 795.03396 -661.48604 46.584896 986.7784 -1694.8493 2.43327 10.382832 1.616191 13990.5 + 1400 -624.30512 -661.30058 36.995459 1331.2062 -1144.6328 -663.78961 41.970109 989.12976 -1694.8895 2.4890256 9.9264597 2.1371617 13990.5 + 1450 -624.30479 -657.8718 33.567014 1207.8406 980.42716 -660.87614 47.207833 986.87048 -1694.9545 3.004339 11.783025 2.7986076 13990.5 + 1500 -624.30058 -658.54923 34.248643 1232.3676 -728.22612 -661.1865 43.605107 989.73327 -1694.5249 2.6372721 11.688084 2.5466244 13990.5 +Loop time of 4.08004 on 4 procs for 1000 steps with 432 atoms + +Performance: 42.353 ns/day, 0.567 hours/ns, 245.096 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.7379 | 2.8952 | 3.2162 | 11.5 | 70.96 +Bond | 0.0014176 | 0.0015033 | 0.0016136 | 0.2 | 0.04 +Kspace | 0.47825 | 0.7808 | 0.93251 | 20.9 | 19.14 +Neigh | 0.13731 | 0.13815 | 0.13904 | 0.2 | 3.39 +Comm | 0.23139 | 0.25066 | 0.2586 | 2.2 | 6.14 +Output | 0.0010233 | 0.0015535 | 0.0031006 | 2.3 | 0.04 +Modify | 0.0025311 | 0.0026742 | 0.0028279 | 0.2 | 0.07 +Other | | 0.00951 | | | 0.23 + +Nlocal: 108 ave 116 max 98 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 6461.75 ave 6504 max 6437 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Neighs: 74412.8 ave 81159 max 68634 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 297651 +Ave neighs/atom = 689.007 +Ave special neighs/atom = 1 +Neighbor list builds = 46 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/coreshell/log.27Nov18.coreshell.thermostats.g++.1 b/examples/coreshell/log.27Nov18.coreshell.thermostats.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..109e556b7a6abd80b90231bbd764a67e0a87a4b4 --- /dev/null +++ b/examples/coreshell/log.27Nov18.coreshell.thermostats.g++.1 @@ -0,0 +1,278 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Testsystem for core-shell model compared to Mitchell and Fincham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CStemp all temp/cs cores shells +compute thermo_press_lmp all pressure thermo_temp # press for correct kinetic scalar + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CStemp press thermo_press_lmp + +# 2 fmsec timestep + +timestep 0.002 + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CStemp +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/long/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CStemp + +# thermostating using the core/shell decoupling + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CStemp + +run 500 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 17.29 | 17.29 | 17.29 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5 + 50 -634.17327 -666.17818 32.004909 1151.6314 -4029.8418 -667.9562 37.809071 989.23283 -1694.9981 1.7780231 9.7133792 2.191797 13990.5 + 100 -631.93507 -661.91226 29.977186 1078.6679 -3171.7799 -664.06719 39.33341 991.36934 -1694.7699 2.1549313 11.091423 2.1704389 13990.5 + 150 -630.16811 -663.12417 32.956056 1185.8565 143.26508 -665.48036 46.253769 982.97454 -1694.7087 2.3561935 11.467913 2.1652595 13990.5 + 200 -628.62323 -663.64922 35.025998 1260.3391 -1622.4126 -665.96878 41.661879 986.81675 -1694.4474 2.3195587 10.597709 2.9538262 13990.5 + 250 -627.31045 -662.01825 34.7078 1248.8894 -1509.6621 -664.50312 42.101718 987.90197 -1694.5068 2.4848739 10.392757 1.6933711 13990.5 + 300 -626.57622 -660.97494 34.39872 1237.7678 -1637.8094 -663.48087 41.653234 989.53228 -1694.6664 2.5059303 11.204361 2.2809738 13990.5 + 350 -625.91962 -665.35837 39.438749 1419.123 -1351.4779 -667.6167 41.582456 985.53382 -1694.733 2.2583289 10.83106 1.8963347 13990.5 + 400 -625.24849 -660.77642 35.527934 1278.4003 -424.45104 -663.12602 43.890331 987.75201 -1694.7684 2.3495966 11.521966 2.175931 13990.5 + 450 -624.67743 -662.88678 38.209353 1374.8857 1109.0155 -665.43212 46.964803 982.35208 -1694.749 2.5453383 11.002405 2.0014356 13990.5 + 500 -624.30215 -661.97859 37.676437 1355.7098 -998.57286 -664.60382 42.373117 987.59021 -1694.5671 2.625227 11.153883 2.8270306 13990.5 +Loop time of 6.42035 on 1 procs for 500 steps with 432 atoms + +Performance: 13.457 ns/day, 1.783 hours/ns, 77.877 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5082 | 5.5082 | 5.5082 | 0.0 | 85.79 +Bond | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.03 +Kspace | 0.57472 | 0.57472 | 0.57472 | 0.0 | 8.95 +Neigh | 0.23256 | 0.23256 | 0.23256 | 0.0 | 3.62 +Comm | 0.086275 | 0.086275 | 0.086275 | 0.0 | 1.34 +Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.01 +Modify | 0.012263 | 0.012263 | 0.012263 | 0.0 | 0.19 +Other | | 0.003893 | | | 0.06 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9338 ave 9338 max 9338 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 297354 ave 297354 max 297354 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 297354 +Ave neighs/atom = 688.319 +Ave special neighs/atom = 1 +Neighbor list builds = 22 +Dangerous builds = 0 + +unfix thermoberendsen +unfix nve + +fix npt_equ all npt temp 1427 1427 0.04 iso 0 0 0.4 +fix_modify npt_equ temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar + +run 500 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 17.29 | 17.29 | 17.29 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -624.30215 -661.97859 37.676437 1355.7098 -998.57286 -664.60382 42.373117 987.59021 -1694.5671 2.625227 11.153883 2.8270306 13990.5 + 550 -615.79469 -659.53309 43.738406 1573.8374 1470.2728 -662.39233 46.796275 985.55051 -1694.7391 2.8592421 11.816222 2.0435827 13959.536 + 600 -620.1583 -658.0606 37.902298 1363.8369 -1976.0423 -660.62151 39.901722 994.0484 -1694.5716 2.5609098 10.333069 1.7024274 14344.949 + 650 -614.79177 -655.16909 40.377318 1452.8955 1369.3632 -658.06385 47.296696 989.25356 -1694.6141 2.8947623 12.7805 2.1488232 14305.838 + 700 -619.96986 -659.64497 39.675118 1427.6282 455.78012 -662.19977 45.29754 986.93209 -1694.4294 2.554791 10.780261 2.0068563 14432.96 + 750 -616.0691 -654.36205 38.29295 1377.8937 -241.86552 -657.41633 43.727007 993.62088 -1694.7642 3.0542755 11.706048 3.3689413 14829.924 + 800 -614.16673 -652.57617 38.409441 1382.0854 -552.93403 -655.00904 42.769389 996.79939 -1694.5778 2.4328709 11.05387 1.3686986 15324.864 + 850 -611.92307 -653.97912 42.056053 1513.3013 -685.21581 -656.44468 42.244804 996.03742 -1694.7269 2.4655655 11.681335 1.9879277 15467.594 + 900 -615.2753 -658.9358 43.660499 1571.034 -243.69139 -661.50959 43.098716 989.8049 -1694.4132 2.573788 10.674681 1.6541594 14964.747 + 950 -617.05845 -655.42907 38.370623 1380.6886 607.78657 -658.13583 45.497112 991.02201 -1694.6549 2.7067567 12.70332 2.4561886 14472.808 + 1000 -618.16527 -657.57073 39.405466 1417.9254 416.69904 -660.62844 45.155689 988.77163 -1694.5558 3.0577092 11.730529 1.8247965 14362.255 +Loop time of 6.22988 on 1 procs for 500 steps with 432 atoms + +Performance: 13.869 ns/day, 1.731 hours/ns, 80.258 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.2759 | 5.2759 | 5.2759 | 0.0 | 84.69 +Bond | 0.0028615 | 0.0028615 | 0.0028615 | 0.0 | 0.05 +Kspace | 0.57661 | 0.57661 | 0.57661 | 0.0 | 9.26 +Neigh | 0.24735 | 0.24735 | 0.24735 | 0.0 | 3.97 +Comm | 0.083591 | 0.083591 | 0.083591 | 0.0 | 1.34 +Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.01 +Modify | 0.03937 | 0.03937 | 0.03937 | 0.0 | 0.63 +Other | | 0.003794 | | | 0.06 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9025 ave 9025 max 9025 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 290026 ave 290026 max 290026 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 290026 +Ave neighs/atom = 671.356 +Ave special neighs/atom = 1 +Neighbor list builds = 24 +Dangerous builds = 0 + +unfix npt_equ + +# ------------------------ Dynamic Run ------------------------------- + +fix npt_dyn all npt temp 1427 1427 0.04 iso 0 0 0.4 +fix_modify npt_dyn temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175163 + estimated absolute RMS force accuracy = 1.51081e-05 + estimated relative force accuracy = 1.0492e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 17.29 | 17.29 | 17.29 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 1000 -618.16527 -657.57073 39.405466 1417.9254 428.20902 -660.62844 45.155689 987.86858 -1693.6527 3.0577092 11.730529 1.8247964 14362.255 + 1050 -624.47216 -659.74932 35.277161 1269.3767 1023.4005 -662.65642 47.132969 983.86865 -1693.658 2.9071018 11.128238 2.4855361 14240.043 + 1100 -617.14258 -658.07887 40.936282 1473.0087 -664.49152 -660.92582 42.224469 990.57675 -1693.727 2.8469569 11.75658 2.4149634 14408.926 + 1150 -619.61978 -657.61169 37.991909 1367.0614 -465.46433 -660.31084 43.105221 989.99318 -1693.4092 2.699159 10.782062 2.1690057 14554.158 + 1200 -615.99237 -657.2408 41.248432 1484.2407 -813.35983 -660.07564 41.678196 991.8399 -1693.5937 2.8348373 10.545446 2.1121233 14555.425 + 1250 -626.68392 -658.41883 31.734906 1141.9159 -539.79478 -660.84299 44.20365 988.80199 -1693.8486 2.4241661 11.395962 2.135851 14575.926 + 1300 -617.50678 -657.21802 39.711239 1428.928 1685.6002 -659.90723 48.138182 985.72575 -1693.7712 2.6892077 12.721388 1.8776177 14369.009 + 1350 -622.21239 -658.79581 36.583414 1316.3796 -799.75314 -661.51494 42.733724 989.2771 -1693.5258 2.7191347 11.211319 2.3809801 14613.392 + 1400 -614.34638 -654.89562 40.549232 1459.0815 1192.2924 -657.82292 46.886633 988.93592 -1693.6455 2.927306 11.818277 2.0357932 15050.984 + 1450 -614.74459 -651.08463 36.340044 1307.6224 -941.42354 -653.80733 42.373988 997.48406 -1693.6654 2.7226961 11.57117 1.9107106 15667.952 + 1500 -608.59499 -648.39988 39.804894 1432.2979 -1036.978 -651.42193 41.284322 1000.5742 -1693.2804 3.0220531 10.965804 1.9225015 15657.799 + 1550 -616.75971 -653.701 36.941282 1329.2567 956.80287 -656.37213 46.958724 990.63147 -1693.9623 2.6711387 11.270035 2.1646421 15283.769 + 1600 -614.00249 -655.22129 41.218796 1483.1743 162.86851 -658.03388 44.578553 990.97117 -1693.5836 2.8125894 12.001595 2.1613558 15014.979 + 1650 -620.21853 -658.7696 38.551071 1387.1817 -15.994219 -661.3575 44.417732 988.12137 -1693.8966 2.5879024 11.60402 2.2188998 14421.685 + 1700 -621.65896 -660.14043 38.481472 1384.6773 374.01196 -662.88364 45.046442 985.61668 -1693.5468 2.7432107 11.020422 2.0354876 13843.115 + 1750 -626.52363 -662.7125 36.188873 1302.1828 246.87832 -665.23873 45.613954 983.17191 -1694.0246 2.5262291 12.801515 2.4291407 13584.377 + 1800 -620.84342 -658.64915 37.805737 1360.3624 1419.6927 -661.54346 47.476679 984.72199 -1693.7421 2.8943029 13.331926 2.1690676 13249.778 + 1850 -618.96345 -661.03809 42.074638 1513.9701 1692.1613 -663.74409 47.099139 982.71413 -1693.5574 2.7060076 11.521214 1.6552929 13269.978 + 1900 -622.60007 -658.68592 36.085857 1298.476 -1580.4079 -661.4614 41.163528 991.0778 -1693.7027 2.7754739 10.427911 1.946547 14057.045 + 1950 -613.97975 -656.9327 42.952955 1545.5745 -1163.9497 -659.48701 40.688202 993.61603 -1693.7912 2.5543044 10.621596 2.2183688 14489.331 + 2000 -613.52562 -654.78948 41.263864 1484.796 646.07695 -657.76756 45.489785 990.40525 -1693.6626 2.978081 12.135455 2.3293 14760.827 +Loop time of 12.672 on 1 procs for 1000 steps with 432 atoms + +Performance: 13.636 ns/day, 1.760 hours/ns, 78.914 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.73 | 10.73 | 10.73 | 0.0 | 84.67 +Bond | 0.0057325 | 0.0057325 | 0.0057325 | 0.0 | 0.05 +Kspace | 1.1532 | 1.1532 | 1.1532 | 0.0 | 9.10 +Neigh | 0.52571 | 0.52571 | 0.52571 | 0.0 | 4.15 +Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 1.35 +Output | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 +Modify | 0.078469 | 0.078469 | 0.078469 | 0.0 | 0.62 +Other | | 0.007788 | | | 0.06 + +Nlocal: 432 ave 432 max 432 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8927 ave 8927 max 8927 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 281696 ave 281696 max 281696 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 281696 +Ave neighs/atom = 652.074 +Ave special neighs/atom = 1 +Neighbor list builds = 50 +Dangerous builds = 0 +Total wall time: 0:00:25 diff --git a/examples/coreshell/log.27Nov18.coreshell.thermostats.g++.4 b/examples/coreshell/log.27Nov18.coreshell.thermostats.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..679ee19a39eff1cd407f498d7ee010702ca3377d --- /dev/null +++ b/examples/coreshell/log.27Nov18.coreshell.thermostats.g++.4 @@ -0,0 +1,278 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Testsystem for core-shell model compared to Mitchell and Fincham +# Hendrik Heenen, June 2014 + +# ------------------------ INITIALIZATION ---------------------------- + +units metal +dimension 3 +boundary p p p +atom_style full + +# ----------------------- ATOM DEFINITION ---------------------------- + +fix csinfo all property/atom i_CSID +read_data data.coreshell fix csinfo NULL CS-Info + orthogonal box = (0 0 0) to (24.096 24.096 24.096) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 432 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 216 bonds + 1 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +group cores type 1 2 +216 atoms in group cores +group shells type 3 4 +216 atoms in group shells + +neighbor 2.0 bin +comm_modify vel yes + +# ------------------------ FORCE FIELDS ------------------------------ + +kspace_style ewald 1.0e-6 +pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D +pair_coeff * * 0.0 1.000 0.00 0.00 0.00 +pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na +pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl +pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl + +bond_style harmonic +bond_coeff 1 63.014 0.0 +bond_coeff 2 25.724 0.0 + +# ------------------------ Equilibration Run ------------------------------- + +reset_timestep 0 + +thermo 50 +thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol + +compute CStemp all temp/cs cores shells +compute thermo_press_lmp all pressure thermo_temp # press for correct kinetic scalar + +# output via chunk method + +#compute prop all property/atom i_CSID +#compute cs_chunk all chunk/atom c_prop +#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 +#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector + +thermo_modify temp CStemp press thermo_press_lmp + +# 2 fmsec timestep + +timestep 0.002 + +# velocity bias option + +velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CStemp +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 22 + ghost atom cutoff = 22 + binsize = 11, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair born/coul/long/cs, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +velocity all scale 1427 temp CStemp + +# thermostating using the core/shell decoupling + +fix thermoberendsen all temp/berendsen 1427 1427 0.4 +fix nve all nve +fix_modify thermoberendsen temp CStemp + +run 500 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 15.58 | 15.58 | 15.58 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5 + 50 -634.17349 -666.17817 32.004686 1151.6234 -4029.8405 -667.9562 37.809075 989.23283 -1694.9981 1.778024 9.7133822 2.1917966 13990.5 + 100 -631.93517 -661.91227 29.977104 1078.665 -3171.8044 -664.0672 39.333371 991.36937 -1694.7699 2.1549315 11.091441 2.1704346 13990.5 + 150 -630.16822 -663.12423 32.956001 1185.8545 143.24615 -665.48041 46.253736 982.97453 -1694.7087 2.3561828 11.467862 2.1651517 13990.5 + 200 -628.6223 -663.6493 35.026994 1260.375 -1622.4428 -665.96885 41.661825 986.81675 -1694.4474 2.3195537 10.597709 2.9538132 13990.5 + 250 -627.31146 -662.01843 34.706968 1248.8595 -1509.7149 -664.50329 42.10159 987.90193 -1694.5068 2.4848612 10.392642 1.693337 13990.5 + 300 -626.57661 -660.97479 34.398178 1237.7483 -1637.8266 -663.48071 41.653258 989.53241 -1694.6664 2.5059269 11.20455 2.2814851 13990.5 + 350 -625.91971 -665.3583 39.438589 1419.1172 -1351.5076 -667.61665 41.582479 985.53388 -1694.733 2.2583457 10.831559 1.8963688 13990.5 + 400 -625.24855 -660.7758 35.527253 1278.3758 -423.70384 -663.1256 43.89223 987.7506 -1694.7684 2.349799 11.523597 2.1775994 13990.5 + 450 -624.6774 -662.88749 38.210092 1374.9123 1108.7784 -665.43272 46.964156 982.35233 -1694.7492 2.5452316 11.002239 2.001871 13990.5 + 500 -624.30227 -661.97992 37.677648 1355.7533 -998.38049 -664.60501 42.373269 987.58935 -1694.5676 2.6250971 11.151918 2.8270144 13990.5 +Loop time of 1.9161 on 4 procs for 500 steps with 432 atoms + +Performance: 45.092 ns/day, 0.532 hours/ns, 260.946 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3101 | 1.4046 | 1.5088 | 5.9 | 73.31 +Bond | 0.00073409 | 0.00074953 | 0.00076699 | 0.0 | 0.04 +Kspace | 0.20996 | 0.30779 | 0.39708 | 12.0 | 16.06 +Neigh | 0.065428 | 0.065516 | 0.065591 | 0.0 | 3.42 +Comm | 0.12002 | 0.12628 | 0.13124 | 1.2 | 6.59 +Output | 0.00047278 | 0.00062203 | 0.0010662 | 0.0 | 0.03 +Modify | 0.0061893 | 0.0064721 | 0.0066924 | 0.2 | 0.34 +Other | | 0.004042 | | | 0.21 + +Nlocal: 108 ave 119 max 102 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Nghost: 6516 ave 6545 max 6491 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 74337.8 ave 81248 max 69989 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 297351 +Ave neighs/atom = 688.312 +Ave special neighs/atom = 1 +Neighbor list builds = 22 +Dangerous builds = 0 + +unfix thermoberendsen +unfix nve + +fix npt_equ all npt temp 1427 1427 0.04 iso 0 0 0.4 +fix_modify npt_equ temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar + +run 500 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.175257 + estimated absolute RMS force accuracy = 1.49563e-05 + estimated relative force accuracy = 1.03866e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 15.59 | 15.65 | 15.84 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 500 -624.30215 -661.97992 37.677763 1355.7575 -998.38049 -664.60501 42.373269 987.58935 -1694.5676 2.6250971 11.151918 2.8270144 13990.5 + 550 -615.79609 -659.53283 43.736746 1573.7776 1474.8922 -662.39181 46.806896 985.54114 -1694.7399 2.858983 11.812288 2.0388938 13959.445 + 600 -620.14312 -658.02816 37.88504 1363.2159 -1969.137 -660.59055 39.918958 994.06227 -1694.5718 2.5623852 10.344301 1.7265857 14345.491 + 650 -614.8194 -655.14772 40.328319 1451.1323 1362.2165 -658.04338 47.289196 989.28021 -1694.6128 2.8956629 12.77476 2.1533941 14308.181 + 700 -620.02982 -659.67169 39.641877 1426.4321 437.18253 -662.22416 45.260412 986.94645 -1694.431 2.5524634 10.78512 2.0136405 14434.476 + 750 -616.07569 -654.50017 38.424477 1382.6265 -256.57498 -657.55133 43.657506 993.54515 -1694.754 3.0511562 11.572553 3.3391993 14823.696 + 800 -614.14966 -652.72914 38.579477 1388.2038 -584.44437 -655.14057 42.618194 996.80921 -1694.568 2.4114337 10.916418 1.4113651 15315.148 + 850 -612.16455 -653.84169 41.677135 1499.6667 -441.98725 -656.42973 42.922374 995.29998 -1694.6521 2.5880353 11.829353 2.135168 15445.115 + 900 -615.1092 -656.96201 41.85281 1505.988 374.2354 -659.60969 44.82627 989.96538 -1694.4013 2.6476821 11.074704 1.5105804 14959.613 + 950 -620.11829 -657.30032 37.18203 1337.9196 237.21273 -659.92487 44.925824 990.04501 -1694.8957 2.6245445 11.636019 2.6504684 14536.194 + 1000 -614.74144 -660.36077 45.619322 1641.5183 890.12037 -663.18359 45.139971 986.56616 -1694.8897 2.8228194 11.867666 2.4545613 14093.503 +Loop time of 1.93169 on 4 procs for 500 steps with 432 atoms + +Performance: 44.728 ns/day, 0.537 hours/ns, 258.841 timesteps/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.239 | 1.3639 | 1.4951 | 8.2 | 70.61 +Bond | 0.0009706 | 0.0010555 | 0.0010962 | 0.2 | 0.05 +Kspace | 0.22414 | 0.34623 | 0.46491 | 15.4 | 17.92 +Neigh | 0.069416 | 0.069507 | 0.06959 | 0.0 | 3.60 +Comm | 0.11461 | 0.12363 | 0.13004 | 1.6 | 6.40 +Output | 0.00040793 | 0.0006547 | 0.001394 | 0.0 | 0.03 +Modify | 0.022097 | 0.022964 | 0.023674 | 0.4 | 1.19 +Other | | 0.003751 | | | 0.19 + +Nlocal: 108 ave 130 max 94 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 6344.5 ave 6406 max 6272 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 72679.5 ave 88315 max 61830 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 290718 +Ave neighs/atom = 672.958 +Ave special neighs/atom = 1 +Neighbor list builds = 24 +Dangerous builds = 0 + +unfix npt_equ + +# ------------------------ Dynamic Run ------------------------------- + +fix npt_dyn all npt temp 1427 1427 0.04 iso 0 0 0.4 +fix_modify npt_dyn temp CStemp press thermo_press_lmp # pressure for correct kinetic scalar +run 1000 +Ewald initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.17523 + estimated absolute RMS force accuracy = 1.49925e-05 + estimated relative force accuracy = 1.04117e-06 + KSpace vectors: actual max1d max3d = 257 5 665 + kxmax kymax kzmax = 5 5 5 +Per MPI rank memory allocation (min/avg/max) = 15.59 | 15.71 | 15.84 Mbytes +Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume + 1000 -614.74144 -660.36077 45.619322 1641.5183 897.55556 -663.18359 45.139971 986.31352 -1694.6371 2.8228194 11.867665 2.4545613 14093.503 + 1050 -618.94984 -658.03173 39.081888 1406.2821 5.4174147 -660.68647 43.84377 989.81944 -1694.3497 2.6547475 10.009866 1.6559553 14124.735 + 1100 -616.115 -652.50083 36.385826 1309.2698 246.27221 -655.60386 44.678646 993.96562 -1694.2481 3.1030335 12.845497 2.1365385 14269.044 + 1150 -612.77698 -655.40444 42.627458 1533.8622 -394.23637 -658.16511 42.232098 993.95417 -1694.3514 2.7606635 10.588799 2.0797438 14526.576 + 1200 -614.12785 -652.61572 38.487865 1384.9074 -1232.5709 -655.35877 40.844849 997.88225 -1694.0859 2.7430549 11.246738 2.4837618 14939.435 + 1250 -612.01665 -651.53067 39.514016 1421.8313 -532.88057 -654.28679 42.767165 997.1403 -1694.1943 2.7561288 12.258706 3.8726564 15369.672 + 1300 -616.56459 -654.91454 38.349957 1379.945 -41.331568 -657.57515 44.211159 992.57496 -1694.3613 2.6606091 11.147615 2.3545887 15492.237 + 1350 -609.61162 -652.77366 43.162036 1553.0979 672.33089 -655.82423 44.690532 993.39227 -1693.907 3.0505702 11.680426 1.9918324 15294.141 + 1400 -616.08355 -652.13969 36.056138 1297.4066 -1202.7428 -654.77053 41.470863 998.3537 -1694.5951 2.6308398 10.12054 1.9139605 15206.436 + 1450 -613.53416 -655.92542 42.391264 1525.3632 -225.70273 -658.53945 42.800387 993.30095 -1694.6408 2.61403 10.475263 1.5543043 14786.088 + 1500 -618.90281 -658.01769 39.114877 1407.4691 1689.1895 -660.56762 47.983304 985.87237 -1694.4233 2.5499298 12.160031 2.121879 14225.24 + 1550 -619.95625 -660.95261 40.996357 1475.1703 162.48311 -663.63715 44.435076 986.14893 -1694.2212 2.6845396 11.400162 2.1028833 14097.469 + 1600 -621.01142 -658.90113 37.889708 1363.3839 -1426.7573 -661.45407 41.336331 991.32904 -1694.1194 2.5529431 10.96667 1.8785672 14124.398 + 1650 -616.93204 -657.21145 40.27941 1449.3725 1600.8152 -659.95623 47.433021 987.26391 -1694.6532 2.7447834 12.068379 2.0232824 13868.26 + 1700 -613.94971 -656.25711 42.307399 1522.3455 -17.243012 -658.67143 43.416284 992.19931 -1694.287 2.4143179 10.33501 1.9231274 14268.199 + 1750 -614.52671 -652.83727 38.310551 1378.5271 -1505.7623 -655.2978 40.639683 998.21477 -1694.1523 2.4605373 10.777496 1.8915025 14892.754 + 1800 -608.85779 -650.27052 41.412727 1490.1526 -426.82921 -653.21627 42.824093 998.13559 -1694.176 2.9457492 12.624136 2.1758155 15177.014 + 1850 -614.3254 -653.44307 39.117675 1407.5698 -10.449183 -656.43604 44.1397 993.33969 -1693.9154 2.992966 11.306721 2.0406266 14987.262 + 1900 -617.0898 -655.8162 38.726395 1393.4904 -810.27608 -658.56819 42.357417 993.51569 -1694.4413 2.751989 11.117505 1.8829772 14850.207 + 1950 -615.58194 -657.41631 41.834372 1505.3246 1466.9904 -660.21529 47.446402 986.51421 -1694.1759 2.7989828 12.408148 2.0449602 14609.998 + 2000 -617.98223 -655.26933 37.287095 1341.7001 -728.80528 -658.12982 42.660772 993.38817 -1694.1788 2.8604933 11.117049 2.0691895 14608.511 +Loop time of 4.08624 on 4 procs for 1000 steps with 432 atoms + +Performance: 42.288 ns/day, 0.568 hours/ns, 244.724 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.5272 | 2.7629 | 3.169 | 14.9 | 67.62 +Bond | 0.001961 | 0.0021452 | 0.0023017 | 0.3 | 0.05 +Kspace | 0.48303 | 0.85591 | 1.0735 | 24.7 | 20.95 +Neigh | 0.14933 | 0.14943 | 0.14956 | 0.0 | 3.66 +Comm | 0.22499 | 0.25699 | 0.27433 | 3.8 | 6.29 +Output | 0.00085068 | 0.001357 | 0.0028689 | 2.4 | 0.03 +Modify | 0.048769 | 0.049731 | 0.051893 | 0.6 | 1.22 +Other | | 0.00775 | | | 0.19 + +Nlocal: 108 ave 118 max 100 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 6291.25 ave 6323 max 6256 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 71221.2 ave 77896 max 66643 min +Histogram: 1 1 0 0 1 0 0 0 0 1 + +Total # of neighbors = 284885 +Ave neighs/atom = 659.456 +Ave special neighs/atom = 1 +Neighbor list builds = 50 +Dangerous builds = 0 +Total wall time: 0:00:07 diff --git a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 b/examples/coreshell/log.27Nov18.coreshell.wolf.g++.1 similarity index 51% rename from examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 rename to examples/coreshell/log.27Nov18.coreshell.wolf.g++.1 index 35c30913fcb46b65294dfcc6f1ae4955420dcfa7..de23733acac55db6780b74e04b22eef9bfdc7881 100644 --- a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.1 +++ b/examples/coreshell/log.27Nov18.coreshell.wolf.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (22 Sep 2017) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Testsystem for core-shell model compared to Mitchel and Finchham # Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. @@ -92,31 +93,31 @@ run 500 Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume 0 -637.41039 -677.06805 39.657659 1427 -21302.622 -677.06805 1.6320365 -678.70009 0 0 1.2935454e-14 3.3306691e-15 13990.5 - 50 -635.62711 -667.67134 32.044236 1153.0465 -4533.0717 -669.45724 37.76997 -707.22721 0 1.7858939 9.6844521 2.2001656 13990.5 + 50 -635.62711 -667.67134 32.044236 1153.0465 -4533.0717 -669.45724 37.76997 -707.22721 0 1.7858938 9.684452 2.2001656 13990.5 100 -632.76337 -662.83035 30.066977 1081.8989 -3492.8736 -664.98454 39.197093 -704.18164 0 2.1541967 11.063962 2.1543406 13990.5 - 150 -630.82538 -663.70056 32.875182 1182.9464 -74.330324 -666.12202 46.263665 -712.38569 0 2.4214607 11.739683 2.7558416 13990.5 + 150 -630.82538 -663.70056 32.875182 1182.9464 -74.33032 -666.12202 46.263665 -712.38569 0 2.4214607 11.739683 2.7558416 13990.5 200 -629.1541 -664.54637 35.39227 1273.5187 -1707.5508 -666.87772 41.796197 -708.67391 0 2.3313445 10.594804 3.0025376 13990.5 - 250 -627.86587 -662.60879 34.742918 1250.1531 -1258.7537 -665.21416 43.017024 -708.23118 0 2.6053655 10.576999 1.8400986 13990.5 + 250 -627.86587 -662.60879 34.742918 1250.1531 -1258.7537 -665.21416 43.017024 -708.23118 0 2.6053655 10.576999 1.8400987 13990.5 300 -627.10755 -664.12897 37.021419 1332.1403 -1891.3466 -666.39618 40.769593 -707.16577 0 2.2672094 9.412943 1.2434258 13990.5 - 350 -626.27558 -665.04303 38.767448 1394.9676 -1436.8514 -667.47081 41.854746 -709.32556 0 2.4277827 10.304721 1.977594 13990.5 + 350 -626.27558 -665.04303 38.767449 1394.9676 -1436.8514 -667.47081 41.854746 -709.32556 0 2.4277827 10.304721 1.977594 13990.5 400 -625.55098 -661.86388 36.312896 1306.6455 -331.92076 -664.4632 44.426542 -708.88975 0 2.599325 11.081635 2.1734468 13990.5 - 450 -624.88626 -661.07359 36.187328 1302.1272 -2325.834 -663.6031 39.662697 -703.26579 0 2.5295037 9.9810051 1.3068929 13990.5 - 500 -623.87093 -660.24145 36.370525 1308.7192 410.85324 -662.86944 45.869201 -708.73864 0 2.6279856 10.592785 1.8162326 13990.5 -Loop time of 11.7065 on 1 procs for 500 steps with 432 atoms + 450 -624.88626 -661.07359 36.187328 1302.1272 -2325.834 -663.6031 39.662697 -703.26579 0 2.5295037 9.9810051 1.3068928 13990.5 + 500 -623.87093 -660.24145 36.370525 1308.7192 410.85327 -662.86944 45.869201 -708.73864 0 2.6279857 10.592786 1.8162328 13990.5 +Loop time of 9.56959 on 1 procs for 500 steps with 432 atoms -Performance: 7.381 ns/day, 3.252 hours/ns, 42.711 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 9.029 ns/day, 2.658 hours/ns, 52.249 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 11.535 | 11.535 | 11.535 | 0.0 | 98.54 -Bond | 0.001443 | 0.001443 | 0.001443 | 0.0 | 0.01 -Neigh | 0.10952 | 0.10952 | 0.10952 | 0.0 | 0.94 -Comm | 0.048796 | 0.048796 | 0.048796 | 0.0 | 0.42 -Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 -Modify | 0.0067511 | 0.0067511 | 0.0067511 | 0.0 | 0.06 -Other | | 0.004243 | | | 0.04 +Pair | 9.2366 | 9.2366 | 9.2366 | 0.0 | 96.52 +Bond | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 0.02 +Neigh | 0.22581 | 0.22581 | 0.22581 | 0.0 | 2.36 +Comm | 0.087387 | 0.087387 | 0.087387 | 0.0 | 0.91 +Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 +Modify | 0.013176 | 0.013176 | 0.013176 | 0.0 | 0.14 +Other | | 0.004087 | | | 0.04 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -138,53 +139,53 @@ unfix thermoberendsen run 1000 Per MPI rank memory allocation (min/avg/max) = 8.59 | 8.59 | 8.59 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume - 500 -623.87093 -660.24145 36.370525 1308.7192 410.85324 -662.86944 45.869201 -708.73864 0 2.6279856 10.592785 1.8162326 13990.5 - 550 -623.95762 -659.99899 36.041371 1296.8752 -442.62446 -662.68699 44.004419 -706.69141 0 2.6879934 10.936057 1.7358509 13990.5 - 600 -624.04214 -661.21748 37.175332 1337.6785 47.615854 -663.76133 45.009742 -708.77107 0 2.5438549 11.431366 2.1185464 13990.5 - 650 -623.98279 -661.85255 37.86976 1362.6661 -1708.3823 -664.31138 40.933446 -705.24482 0 2.4588298 9.7960191 1.4159904 13990.5 - 700 -624.02941 -661.57484 37.54543 1350.9958 -124.09512 -663.95322 44.666402 -708.61962 0 2.3783801 10.518712 2.0854584 13990.5 - 750 -624.03935 -661.11619 37.076837 1334.1344 -1163.2721 -663.82553 42.1219 -705.94743 0 2.7093404 10.634859 1.9381654 13990.5 - 800 -623.98709 -659.43647 35.44938 1275.5737 -285.65702 -662.23782 44.650233 -706.88805 0 2.8013482 11.83459 3.4506407 13990.5 - 850 -623.96081 -661.77923 37.818422 1360.8188 -814.33212 -664.38161 42.860208 -707.24181 0 2.6023728 10.766451 2.9211132 13990.5 - 900 -623.96136 -662.98419 39.022831 1404.157 308.13105 -665.65877 45.053188 -710.71195 0 2.6745786 11.028799 1.8494322 13990.5 - 950 -623.91048 -660.63828 36.7278 1321.575 -445.31526 -663.79806 43.94833 -707.74639 0 3.1597729 11.852051 1.8238458 13990.5 - 1000 -623.90541 -661.03474 37.129332 1336.0233 522.57958 -663.50212 45.863261 -709.36538 0 2.4673781 10.949291 1.8614095 13990.5 - 1050 -624.01134 -660.99076 36.979422 1330.6291 -1710.2829 -663.67762 41.056102 -704.73372 0 2.6868521 10.86533 2.2154165 13990.5 - 1100 -624.02639 -660.86661 36.840225 1325.6204 1151.0236 -663.5066 47.207185 -710.71378 0 2.6399847 11.298044 1.8900703 13990.5 - 1150 -624.04418 -661.29819 37.254006 1340.5094 161.09847 -663.73735 45.222561 -708.95991 0 2.4391651 11.261119 2.2245673 13990.5 - 1200 -624.08628 -662.39932 38.313043 1378.6168 -1405.0927 -664.93121 41.728112 -706.65933 0 2.5318927 10.458041 2.1153159 13990.5 - 1250 -624.03036 -661.25661 37.226248 1339.5106 63.407721 -663.72719 45.086961 -708.81415 0 2.4705832 11.766021 2.2297809 13990.5 - 1300 -623.97475 -661.55998 37.585229 1352.4278 -763.66781 -663.80645 42.870244 -706.6767 0 2.2464703 10.098322 1.7614596 13990.5 - 1350 -623.93123 -660.30786 36.376631 1308.9389 -2389.8052 -663.04725 39.749029 -702.79628 0 2.7393936 10.879364 2.6622521 13990.5 - 1400 -623.86468 -658.44644 34.581765 1244.3543 2262.7586 -660.95368 50.10608 -711.05976 0 2.5072434 11.528291 1.7861906 13990.5 - 1450 -623.85494 -661.47216 37.617217 1353.5789 -1435.0174 -664.13587 41.701767 -705.83764 0 2.6637191 11.297444 2.0038345 13990.5 - 1500 -623.79928 -659.70124 35.901959 1291.8588 -198.39562 -662.57415 44.358482 -706.93263 0 2.872907 11.075746 2.2821286 13990.5 -Loop time of 23.4119 on 1 procs for 1000 steps with 432 atoms - -Performance: 7.381 ns/day, 3.252 hours/ns, 42.713 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads + 500 -623.87093 -660.24145 36.370525 1308.7192 410.85327 -662.86944 45.869201 -708.73864 0 2.6279857 10.592786 1.8162328 13990.5 + 550 -623.95762 -659.99899 36.041371 1296.8752 -442.62441 -662.68699 44.004419 -706.69141 0 2.6879934 10.936057 1.7358509 13990.5 + 600 -624.04214 -661.21748 37.175332 1337.6785 47.61587 -663.76133 45.009742 -708.77107 0 2.5438549 11.431366 2.1185465 13990.5 + 650 -623.98279 -661.85255 37.86976 1362.6661 -1708.3824 -664.31138 40.933446 -705.24482 0 2.4588297 9.7960192 1.4159906 13990.5 + 700 -624.02941 -661.57484 37.545431 1350.9958 -124.09619 -663.95322 44.666399 -708.61962 0 2.3783802 10.518712 2.0854583 13990.5 + 750 -624.03935 -661.11619 37.076842 1334.1346 -1163.274 -663.82553 42.121895 -705.94743 0 2.70934 10.634855 1.9381646 13990.5 + 800 -623.98709 -659.43647 35.449379 1275.5736 -285.65541 -662.23781 44.650237 -706.88805 0 2.8013481 11.83459 3.4506393 13990.5 + 850 -623.96081 -661.77923 37.81842 1360.8187 -814.33165 -664.3816 42.860208 -707.24181 0 2.6023716 10.766441 2.9211138 13990.5 + 900 -623.96136 -662.9842 39.02284 1404.1573 308.1419 -665.65877 45.053211 -710.71198 0 2.674576 11.028802 1.8494293 13990.5 + 950 -623.91049 -660.63827 36.727782 1321.5743 -445.29549 -663.79804 43.948376 -707.74641 0 3.1597692 11.852029 1.8238312 13990.5 + 1000 -623.90541 -661.03472 37.129304 1336.0223 522.59285 -663.50211 45.8633 -709.36541 0 2.4673901 10.949322 1.8613502 13990.5 + 1050 -624.01134 -660.99086 36.979522 1330.6327 -1710.3266 -663.6777 41.055997 -704.7337 0 2.6868396 10.865335 2.2154562 13990.5 + 1100 -624.02639 -660.86653 36.840144 1325.6175 1151.2194 -663.50657 47.207655 -710.71423 0 2.6400422 11.298226 1.8901962 13990.5 + 1150 -624.04418 -661.29792 37.253732 1340.4996 161.18555 -663.7371 45.222823 -708.95992 0 2.4391845 11.26132 2.2249572 13990.5 + 1200 -624.08629 -662.39857 38.312276 1378.5891 -1404.3216 -664.93056 41.729944 -706.6605 0 2.5319943 10.45796 2.1150356 13990.5 + 1250 -624.03031 -661.25639 37.226081 1339.5046 61.673399 -663.72681 45.083327 -708.81014 0 2.4704185 11.764377 2.2300033 13990.5 + 1300 -623.97477 -661.56221 37.587436 1352.5072 -766.14948 -663.8091 42.864064 -706.67316 0 2.2468911 10.098925 1.7609776 13990.5 + 1350 -623.93106 -660.2936 36.362535 1308.4317 -2387.7331 -663.03485 39.756427 -702.79127 0 2.7412491 10.88663 2.66284 13990.5 + 1400 -623.86405 -658.43845 34.574407 1244.0896 2274.8627 -660.9465 50.133006 -711.0795 0 2.5080438 11.530504 1.7943496 13990.5 + 1450 -623.85491 -661.52972 37.674807 1355.6511 -1417.2183 -664.20085 41.731022 -705.93187 0 2.6711331 11.299254 1.9911762 13990.5 + 1500 -623.80036 -659.86071 36.060348 1297.5581 -193.90288 -662.71759 44.340486 -707.05807 0 2.8568759 11.042693 2.2234298 13990.5 +Loop time of 19.4477 on 1 procs for 1000 steps with 432 atoms + +Performance: 8.885 ns/day, 2.701 hours/ns, 51.420 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 23.069 | 23.069 | 23.069 | 0.0 | 98.54 -Bond | 0.0029275 | 0.0029275 | 0.0029275 | 0.0 | 0.01 -Neigh | 0.22821 | 0.22821 | 0.22821 | 0.0 | 0.97 -Comm | 0.097941 | 0.097941 | 0.097941 | 0.0 | 0.42 -Output | 0.00074033 | 0.00074033 | 0.00074033 | 0.0 | 0.00 -Modify | 0.0042015 | 0.0042015 | 0.0042015 | 0.0 | 0.02 -Other | | 0.00865 | | | 0.04 +Pair | 18.754 | 18.754 | 18.754 | 0.0 | 96.43 +Bond | 0.0046136 | 0.0046136 | 0.0046136 | 0.0 | 0.02 +Neigh | 0.49116 | 0.49116 | 0.49116 | 0.0 | 2.53 +Comm | 0.17734 | 0.17734 | 0.17734 | 0.0 | 0.91 +Output | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.00 +Modify | 0.007426 | 0.007426 | 0.007426 | 0.0 | 0.04 +Other | | 0.0122 | | | 0.06 Nlocal: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9388 ave 9388 max 9388 min +Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 297212 ave 297212 max 297212 min +Neighs: 297191 ave 297191 max 297191 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 297212 -Ave neighs/atom = 687.991 +Total # of neighbors = 297191 +Ave neighs/atom = 687.942 Ave special neighs/atom = 1 Neighbor list builds = 45 Dangerous builds = 0 -Total wall time: 0:00:35 +Total wall time: 0:00:29 diff --git a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 b/examples/coreshell/log.27Nov18.coreshell.wolf.g++.4 similarity index 54% rename from examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 rename to examples/coreshell/log.27Nov18.coreshell.wolf.g++.4 index 84f854cf6797e74dc2c4ab25f75796b0baa9c9aa..e099e7ca4e78c36980c57385a8ff7ff7dd98abb3 100644 --- a/examples/coreshell/log.22Sep17.coreshell.wolf.g++.4 +++ b/examples/coreshell/log.27Nov18.coreshell.wolf.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (22 Sep 2017) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Testsystem for core-shell model compared to Mitchel and Finchham # Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation. @@ -94,29 +95,29 @@ Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fm 0 -637.41039 -677.06805 39.657659 1427 -21302.622 -677.06805 1.6320365 -678.70009 0 0 1.3530839e-14 3.6429193e-15 13990.5 50 -635.62704 -667.67108 32.044047 1153.0397 -4532.6842 -669.45828 37.771018 -707.2293 0 1.787201 9.6848095 2.2028349 13990.5 100 -632.76343 -662.83014 30.066711 1081.8893 -3493.0827 -664.98212 39.195967 -704.17809 0 2.151977 11.060773 2.1578583 13990.5 - 150 -630.82533 -663.70172 32.876385 1182.9897 -75.706974 -666.12608 46.261038 -712.38712 0 2.4243598 11.746728 2.7663319 13990.5 + 150 -630.82533 -663.70172 32.876385 1182.9897 -75.706966 -666.12608 46.261038 -712.38712 0 2.4243598 11.746728 2.7663319 13990.5 200 -629.15463 -664.55009 35.395466 1273.6337 -1707.9185 -666.88117 41.794868 -708.67604 0 2.331082 10.596229 3.0031523 13990.5 - 250 -627.86625 -662.60876 34.742511 1250.1384 -1263.5726 -665.214 43.005742 -708.21974 0 2.6052329 10.572641 1.841604 13990.5 - 300 -627.10829 -664.12159 37.013298 1331.8481 -1884.8587 -666.39136 40.786141 -707.1775 0 2.2697693 9.4160685 1.2472271 13990.5 + 250 -627.86625 -662.60876 34.742511 1250.1384 -1263.5726 -665.214 43.005742 -708.21974 0 2.6052329 10.572641 1.8416041 13990.5 + 300 -627.10829 -664.12159 37.013298 1331.8481 -1884.8587 -666.39136 40.786141 -707.1775 0 2.2697693 9.4160684 1.2472271 13990.5 350 -626.2729 -665.01858 38.745682 1394.1844 -1433.1302 -667.44315 41.864785 -709.30793 0 2.4245625 10.312641 1.9815612 13990.5 - 400 -625.54274 -661.84438 36.301638 1306.2404 -355.45544 -664.4483 44.370671 -708.81897 0 2.6039276 11.076154 2.1819703 13990.5 - 450 -624.88802 -661.12299 36.234964 1303.8413 -2356.6101 -663.6463 39.57847 -703.22477 0 2.523314 9.8995886 1.3113549 13990.5 - 500 -623.86344 -660.20235 36.338906 1307.5814 462.72862 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 -Loop time of 4.63313 on 4 procs for 500 steps with 432 atoms + 400 -625.54274 -661.84438 36.301638 1306.2404 -355.45544 -664.4483 44.370671 -708.81897 0 2.6039277 11.076154 2.1819702 13990.5 + 450 -624.88802 -661.12299 36.234964 1303.8413 -2356.6102 -663.6463 39.57847 -703.22477 0 2.523314 9.8995886 1.3113549 13990.5 + 500 -623.86344 -660.20235 36.338906 1307.5814 462.72863 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 +Loop time of 3.06159 on 4 procs for 500 steps with 432 atoms -Performance: 18.648 ns/day, 1.287 hours/ns, 107.919 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 28.221 ns/day, 0.850 hours/ns, 163.314 timesteps/s +95.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.8133 | 3.5934 | 4.4255 | 36.3 | 77.56 -Bond | 0.00042245 | 0.00050305 | 0.00059825 | 0.0 | 0.01 -Neigh | 0.0411 | 0.041561 | 0.04202 | 0.2 | 0.90 -Comm | 0.15622 | 0.9884 | 1.7686 | 69.2 | 21.33 -Output | 0.00028311 | 0.00031345 | 0.00040011 | 0.0 | 0.01 -Modify | 0.0039899 | 0.00403 | 0.0040654 | 0.0 | 0.09 -Other | | 0.004911 | | | 0.11 +Pair | 2.3967 | 2.4786 | 2.5323 | 3.3 | 80.96 +Bond | 0.00078011 | 0.00080734 | 0.00087595 | 0.0 | 0.03 +Neigh | 0.065675 | 0.065807 | 0.06593 | 0.0 | 2.15 +Comm | 0.43311 | 0.49538 | 0.58587 | 8.0 | 16.18 +Output | 0.00041747 | 0.00060827 | 0.0011797 | 0.0 | 0.02 +Modify | 0.0073676 | 0.016077 | 0.024872 | 6.9 | 0.53 +Other | | 0.004283 | | | 0.14 Nlocal: 108 ave 112 max 106 min Histogram: 2 0 0 1 0 0 0 0 0 1 @@ -138,53 +139,53 @@ unfix thermoberendsen run 1000 Per MPI rank memory allocation (min/avg/max) = 6.884 | 7.01 | 7.138 Mbytes Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume - 500 -623.86344 -660.20235 36.338906 1307.5814 462.72862 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 - 550 -623.95339 -660.07946 36.126069 1299.9229 -362.67288 -662.8047 44.180832 -706.98553 0 2.725239 11.07199 2.0461377 13990.5 - 600 -624.04508 -661.27298 37.227902 1339.5701 110.39823 -663.90927 45.166569 -709.07584 0 2.6362911 11.747923 2.1846828 13990.5 + 500 -623.86344 -660.20235 36.338906 1307.5814 462.72863 -662.8515 45.983055 -708.83455 0 2.6491489 10.523732 1.6709561 13990.5 + 550 -623.95339 -660.07946 36.126069 1299.9229 -362.67285 -662.8047 44.180832 -706.98553 0 2.725239 11.07199 2.0461376 13990.5 + 600 -624.04508 -661.27298 37.227902 1339.5701 110.39822 -663.90927 45.166569 -709.07584 0 2.6362911 11.747923 2.1846828 13990.5 650 -623.9608 -661.50573 37.544934 1350.9779 -1594.4701 -663.91531 41.226571 -705.14188 0 2.4095736 10.022027 1.6264014 13990.5 - 700 -624.00658 -663.55636 39.549777 1423.1181 -588.9804 -665.88666 43.124023 -709.01068 0 2.3302979 9.924587 2.1027837 13990.5 - 750 -623.99813 -659.97695 35.978816 1294.6243 -364.1415 -662.75959 43.973556 -706.73315 0 2.782646 11.487832 1.8799695 13990.5 - 800 -624.01235 -661.04908 37.036728 1332.6911 -85.655852 -663.49204 44.570117 -708.06215 0 2.4429547 11.213149 1.6792926 13990.5 - 850 -624.02581 -659.39933 35.373519 1272.844 -1090.9179 -662.11969 42.375064 -704.49476 0 2.7203673 11.214629 2.2907474 13990.5 - 900 -624.09244 -663.33386 39.241421 1412.0225 303.76207 -666.00593 45.332458 -711.33839 0 2.6720667 11.897188 2.0599033 13990.5 - 950 -624.04544 -661.11578 37.070341 1333.9007 1637.6438 -663.61305 48.65892 -712.27197 0 2.49727 12.343774 2.429225 13990.5 - 1000 -623.95457 -661.51816 37.563586 1351.6491 -851.77182 -663.83594 42.813468 -706.64941 0 2.317782 10.251422 1.6922864 13990.5 - 1050 -623.98731 -662.01988 38.032562 1368.5242 -2123.9075 -664.72609 39.917382 -704.64348 0 2.706218 9.600838 1.7365559 13990.5 - 1100 -623.9653 -659.32023 35.354929 1272.1751 -436.90576 -662.14454 44.057776 -706.20232 0 2.8243167 11.267546 2.6807602 13990.5 - 1150 -624.02273 -665.13902 41.116293 1479.486 -128.13268 -667.4769 44.013761 -711.49066 0 2.3378768 10.406604 1.5102324 13990.5 - 1200 -623.97328 -663.08042 39.107135 1407.1905 -539.63284 -665.67946 43.319308 -708.99877 0 2.599042 10.632657 1.4608707 13990.5 - 1250 -623.92529 -661.81902 37.893723 1363.5284 1708.0621 -664.63624 48.396874 -713.03311 0 2.8172251 11.369352 1.8836979 13990.5 - 1300 -623.99283 -662.19734 38.204509 1374.7114 -820.77291 -664.34556 42.656202 -707.00176 0 2.1482151 10.186898 1.7081329 13990.5 - 1350 -623.99798 -658.70752 34.709535 1248.9519 776.28486 -662.01647 46.925412 -708.94188 0 3.3089536 12.457581 2.5027978 13990.5 - 1400 -623.96941 -662.15959 38.190183 1374.1959 880.21756 -664.90452 46.628183 -711.5327 0 2.7449282 11.918894 3.0466188 13990.5 - 1450 -623.95068 -662.25435 38.303671 1378.2795 -391.56711 -664.7631 43.644066 -708.40716 0 2.5087493 10.465803 1.8744864 13990.5 - 1500 -624.00637 -661.48756 37.481185 1348.684 430.69453 -664.32151 45.704366 -710.02587 0 2.8339501 11.650821 2.0752813 13990.5 -Loop time of 6.7003 on 4 procs for 1000 steps with 432 atoms - -Performance: 25.790 ns/day, 0.931 hours/ns, 149.247 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads + 700 -624.00658 -663.55636 39.549777 1423.1181 -588.98052 -665.88666 43.124023 -709.01068 0 2.3302979 9.9245872 2.1027837 13990.5 + 750 -623.99813 -659.97694 35.978814 1294.6243 -364.14087 -662.75959 43.973558 -706.73315 0 2.782646 11.487833 1.8799696 13990.5 + 800 -624.01235 -661.04908 37.03673 1332.6912 -85.65751 -663.49204 44.570113 -708.06215 0 2.4429544 11.213146 1.6792935 13990.5 + 850 -624.02581 -659.39932 35.373517 1272.8439 -1090.9176 -662.11969 42.375065 -704.49476 0 2.7203674 11.21463 2.2907477 13990.5 + 900 -624.09244 -663.33388 39.241435 1412.0231 303.76293 -666.00594 45.332457 -711.3384 0 2.6720661 11.89718 2.0599025 13990.5 + 950 -624.04544 -661.11578 37.070343 1333.9007 1637.6353 -663.61305 48.6589 -712.27195 0 2.4972693 12.343765 2.4292305 13990.5 + 1000 -623.95457 -661.51817 37.563599 1351.6495 -851.76774 -663.83595 42.813476 -706.64943 0 2.3177804 10.251415 1.6922809 13990.5 + 1050 -623.98731 -662.01986 38.032541 1368.5235 -2123.915 -664.72608 39.917367 -704.64345 0 2.7062234 9.6008351 1.7364324 13990.5 + 1100 -623.9653 -659.3203 35.355002 1272.1777 -436.97572 -662.14462 44.05761 -706.20223 0 2.8243234 11.267511 2.6807914 13990.5 + 1150 -624.02272 -665.13875 41.116028 1479.4764 -128.02349 -667.47666 44.014064 -711.49073 0 2.337912 10.406786 1.5105446 13990.5 + 1200 -623.97327 -663.08066 39.107391 1407.1997 -539.90459 -665.67972 43.318696 -708.99842 0 2.5990577 10.632743 1.4609102 13990.5 + 1250 -623.92529 -661.81994 37.894649 1363.5617 1707.6307 -664.63708 48.39571 -713.03279 0 2.8171362 11.368475 1.8834293 13990.5 + 1300 -623.99279 -662.19655 38.203765 1374.6846 -820.5362 -664.34485 42.656892 -707.00174 0 2.1482931 10.187738 1.7086422 13990.5 + 1350 -623.99805 -658.70847 34.710418 1248.9836 775.25351 -662.01721 46.922474 -708.93969 0 3.3087449 12.454651 2.5036539 13990.5 + 1400 -623.96952 -662.16086 38.191338 1374.2374 880.29949 -664.90588 46.628569 -711.53444 0 2.7450171 11.920421 3.0464811 13990.5 + 1450 -623.9503 -662.26105 38.310754 1378.5344 -394.54404 -664.76894 43.635444 -708.40439 0 2.5078923 10.460115 1.8699789 13990.5 + 1500 -624.00558 -661.4861 37.480516 1348.66 438.34419 -664.32045 45.721579 -710.04203 0 2.8343497 11.655942 2.0688262 13990.5 +Loop time of 6.53617 on 4 procs for 1000 steps with 432 atoms + +Performance: 26.438 ns/day, 0.908 hours/ns, 152.995 timesteps/s +93.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.9613 | 6.0752 | 6.2064 | 4.1 | 90.67 -Bond | 0.00087095 | 0.00088993 | 0.00091671 | 0.0 | 0.01 -Neigh | 0.06494 | 0.064964 | 0.064987 | 0.0 | 0.97 -Comm | 0.41743 | 0.54863 | 0.6626 | 13.8 | 8.19 -Output | 0.00053867 | 0.00059268 | 0.00074867 | 0.0 | 0.01 -Modify | 0.0013288 | 0.0013592 | 0.0013841 | 0.1 | 0.02 -Other | | 0.008613 | | | 0.13 +Pair | 4.8738 | 5.0908 | 5.4162 | 10.1 | 77.89 +Bond | 0.0016415 | 0.0017839 | 0.0019331 | 0.3 | 0.03 +Neigh | 0.15882 | 0.15886 | 0.15894 | 0.0 | 2.43 +Comm | 0.93524 | 1.2478 | 1.4524 | 19.3 | 19.09 +Output | 0.00097799 | 0.0018684 | 0.0036883 | 2.5 | 0.03 +Modify | 0.0027459 | 0.0028836 | 0.0030859 | 0.2 | 0.04 +Other | | 0.03211 | | | 0.49 Nlocal: 108 ave 116 max 102 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 6504.5 ave 6624 max 6380 min Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 74267 ave 79230 max 70993 min +Neighs: 74267.8 ave 79232 max 70988 min Histogram: 2 0 0 0 0 1 0 0 0 1 -Total # of neighbors = 297068 -Ave neighs/atom = 687.657 +Total # of neighbors = 297071 +Ave neighs/atom = 687.664 Ave special neighs/atom = 1 Neighbor list builds = 45 Dangerous builds = 0 -Total wall time: 0:00:11 +Total wall time: 0:00:09 diff --git a/examples/coreshell/log.5Oct16.coreshell.g++.1 b/examples/coreshell/log.5Oct16.coreshell.g++.1 deleted file mode 100644 index e1caf994b98993596aad673fd6375257c650e9ea..0000000000000000000000000000000000000000 --- a/examples/coreshell/log.5Oct16.coreshell.g++.1 +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS (5 Oct 2016) -# Testsystem for core-shell model compared to Mitchel and Finchham -# Hendrik Heenen, June 2014 - -# ------------------------ INITIALIZATION ---------------------------- - -units metal -dimension 3 -boundary p p p -atom_style full - -# ----------------------- ATOM DEFINITION ---------------------------- - -fix csinfo all property/atom i_CSID -read_data data.coreshell fix csinfo NULL CS-Info - orthogonal box = (0 0 0) to (24.096 24.096 24.096) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 432 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 216 bonds - 1 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - -group cores type 1 2 -216 atoms in group cores -group shells type 3 4 -216 atoms in group shells - -neighbor 2.0 bin -comm_modify vel yes - -# ------------------------ FORCE FIELDS ------------------------------ - -kspace_style ewald 1.0e-6 -pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D -pair_coeff * * 0.0 1.000 0.00 0.00 0.00 -pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na -pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl -pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl - -bond_style harmonic -bond_coeff 1 63.014 0.0 -bond_coeff 2 25.724 0.0 - -# ------------------------ Equilibration Run ------------------------------- - -reset_timestep 0 - -thermo 50 -thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol - -compute CSequ all temp/cs cores shells - -# output via chunk method - -#compute prop all property/atom i_CSID -#compute cs_chunk all chunk/atom c_prop -#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 -#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector - -thermo_modify temp CSequ - -# velocity bias option - -velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.175257 - estimated absolute RMS force accuracy = 1.49563e-05 - estimated relative force accuracy = 1.03866e-06 - KSpace vectors: actual max1d max3d = 257 5 665 - kxmax kymax kzmax = 5 5 5 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 22 - ghost atom cutoff = 22 - binsize = 11 -> bins = 3 3 3 -velocity all scale 1427 temp CSequ - -fix thermoberendsen all temp/berendsen 1427 1427 0.4 -fix nve all nve -fix_modify thermoberendsen temp CSequ - -# 2 fmsec timestep - -timestep 0.002 -run 500 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.175257 - estimated absolute RMS force accuracy = 1.49563e-05 - estimated relative force accuracy = 1.03866e-06 - KSpace vectors: actual max1d max3d = 257 5 665 - kxmax kymax kzmax = 5 5 5 -Memory usage per processor = 15.7472 Mbytes -Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume - 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.7895988e-14 3.594347e-15 13990.5 - 50 -634.17327 -666.17818 32.004909 1151.6314 -4030.3308 -667.95621 37.809071 989.23282 -1694.9981 1.7780231 9.7133792 2.1917971 13990.5 - 100 -631.93508 -661.91226 29.977186 1078.6679 -3172.6296 -664.0672 39.333409 991.36934 -1694.7699 2.1549314 11.091424 2.1704389 13990.5 - 150 -630.1681 -663.12416 32.956057 1185.8565 142.25543 -665.48036 46.253767 982.97455 -1694.7087 2.3561935 11.467914 2.1652594 13990.5 - 200 -628.62323 -663.64923 35.025998 1260.3391 -1623.5465 -665.96879 41.661877 986.81675 -1694.4474 2.3195587 10.597709 2.9538263 13990.5 - 250 -627.31045 -662.01825 34.707801 1248.8894 -1510.5567 -664.50313 42.101716 987.90197 -1694.5068 2.4848735 10.392755 1.6933702 13990.5 - 300 -626.57622 -660.97494 34.398716 1237.7677 -1638.6653 -663.48087 41.653234 989.53228 -1694.6664 2.5059308 11.204363 2.2809764 13990.5 - 350 -625.91962 -665.35838 39.438756 1419.1232 -1352.4038 -667.6167 41.582459 985.53381 -1694.733 2.2583269 10.83105 1.8963306 13990.5 - 400 -625.24851 -660.77642 35.527912 1278.3995 -425.3358 -663.12602 43.890329 987.75201 -1694.7684 2.3495978 11.521967 2.1759207 13990.5 - 450 -624.67742 -662.88674 38.209317 1374.8844 1108.0844 -665.43207 46.964873 982.35206 -1694.749 2.5453361 11.002418 2.0014401 13990.5 - 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5 -Loop time of 8.64071 on 1 procs for 500 steps with 432 atoms - -Performance: 9.999 ns/day, 2.400 hours/ns, 57.866 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.824 | 7.824 | 7.824 | 0.0 | 90.55 -Bond | 0.0024104 | 0.0024104 | 0.0024104 | 0.0 | 0.03 -Kspace | 0.53534 | 0.53534 | 0.53534 | 0.0 | 6.20 -Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 2.26 -Comm | 0.066091 | 0.066091 | 0.066091 | 0.0 | 0.76 -Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 -Modify | 0.011435 | 0.011435 | 0.011435 | 0.0 | 0.13 -Other | | 0.005869 | | | 0.07 - -Nlocal: 432 ave 432 max 432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9338 ave 9338 max 9338 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 297354 ave 297354 max 297354 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 297354 -Ave neighs/atom = 688.319 -Ave special neighs/atom = 1 -Neighbor list builds = 22 -Dangerous builds = 0 - -unfix thermoberendsen - -# ------------------------ Dynamic Run ------------------------------- - -run 1000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.175257 - estimated absolute RMS force accuracy = 1.49563e-05 - estimated relative force accuracy = 1.03866e-06 - KSpace vectors: actual max1d max3d = 257 5 665 - kxmax kymax kzmax = 5 5 5 -Memory usage per processor = 15.7472 Mbytes -Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume - 500 -624.30218 -661.97851 37.676336 1355.7061 -999.37887 -664.60374 42.373166 987.59022 -1694.5671 2.6252269 11.153982 2.8270477 13990.5 - 550 -624.30708 -662.13355 37.826467 1361.1083 326.46254 -664.76811 45.306636 984.72863 -1694.8034 2.6345547 10.879989 1.9751675 13990.5 - 600 -624.30994 -661.8449 37.534969 1350.6193 -984.35215 -664.36139 42.366573 987.8789 -1694.6069 2.516489 10.211098 1.7890339 13990.5 - 650 -624.30501 -659.20596 34.900952 1255.8396 554.8226 -661.96471 46.567453 986.05088 -1694.583 2.7587454 13.15403 2.1657286 13990.5 - 700 -624.30907 -661.85064 37.541572 1350.8569 -135.38668 -664.3843 44.382641 985.80654 -1694.5735 2.5336521 10.991882 2.0402026 13990.5 - 750 -624.30999 -660.52853 36.21854 1303.2503 1196.4145 -663.29701 47.437312 984.08773 -1694.822 2.7684838 11.681986 2.0756933 13990.5 - 800 -624.30488 -659.87594 35.571053 1279.9518 361.87762 -662.81183 45.49882 986.40712 -1694.7178 2.935891 11.519352 3.7801343 13990.5 - 850 -624.30607 -663.64735 39.341278 1415.6157 -42.214824 -666.11278 44.277011 984.33678 -1694.7266 2.4654311 11.03941 1.9211474 13990.5 - 900 -624.30048 -659.04455 34.744072 1250.1946 386.10592 -662.10941 45.864611 986.90301 -1694.877 3.0648637 12.126864 2.467969 13990.5 - 950 -624.30795 -663.3468 39.038856 1404.7337 289.90291 -665.76693 45.27444 983.7762 -1694.8176 2.420128 11.735744 2.053808 13990.5 - 1000 -624.303 -659.5513 35.248296 1268.3381 -896.7132 -662.30776 42.985505 989.11655 -1694.4098 2.7564586 11.38686 1.8136876 13990.5 - 1050 -624.30433 -659.21593 34.911606 1256.223 273.26272 -661.98578 45.834363 986.93885 -1694.759 2.7698415 12.201066 1.9804734 13990.5 - 1100 -624.3035 -660.37975 36.076254 1298.1305 40.2604 -662.88712 45.266447 986.77782 -1694.9314 2.5073688 11.366839 2.2452799 13990.5 - 1150 -624.30832 -658.16356 33.855242 1218.2119 905.45817 -660.85689 47.381273 986.61927 -1694.8574 2.6933378 13.157497 2.3062872 13990.5 - 1200 -624.30971 -665.57285 41.263142 1484.77 -2010.9356 -667.71783 39.858615 987.32002 -1694.8965 2.1449751 9.3563352 1.7115187 13990.5 - 1250 -624.3069 -662.41936 38.112468 1371.3994 223.85833 -665.01906 45.021425 984.67299 -1694.7135 2.5997021 10.137667 1.8129534 13990.5 - 1300 -624.3116 -661.73044 37.418835 1346.4405 524.83698 -664.46475 45.716001 983.98856 -1694.1693 2.734311 11.475107 2.5468008 13990.5 - 1350 -624.30917 -661.34529 37.036121 1332.6693 399.81653 -663.86813 45.373759 985.3362 -1694.5781 2.5228434 10.819603 2.2048214 13990.5 - 1400 -624.31545 -660.75213 36.43668 1311.0996 193.18853 -663.43944 45.172084 985.90744 -1694.519 2.6873128 10.597955 1.9090871 13990.5 - 1450 -624.30419 -660.88131 36.577122 1316.1532 530.40423 -663.62017 46.21726 984.89723 -1694.7347 2.7388564 12.015146 2.6454091 13990.5 - 1500 -624.30236 -660.40336 36.100999 1299.0209 -759.2259 -663.48374 43.382233 987.65506 -1694.521 3.0803837 12.48163 2.2113083 13990.5 -Loop time of 17.2383 on 1 procs for 1000 steps with 432 atoms - -Performance: 10.024 ns/day, 2.394 hours/ns, 58.011 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 15.619 | 15.619 | 15.619 | 0.0 | 90.61 -Bond | 0.0048032 | 0.0048032 | 0.0048032 | 0.0 | 0.03 -Kspace | 1.068 | 1.068 | 1.068 | 0.0 | 6.20 -Neigh | 0.39623 | 0.39623 | 0.39623 | 0.0 | 2.30 -Comm | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.76 -Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00 -Modify | 0.0071197 | 0.0071197 | 0.0071197 | 0.0 | 0.04 -Other | | 0.01175 | | | 0.07 - -Nlocal: 432 ave 432 max 432 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 9327 ave 9327 max 9327 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 297525 ave 297525 max 297525 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 297525 -Ave neighs/atom = 688.715 -Ave special neighs/atom = 1 -Neighbor list builds = 45 -Dangerous builds = 0 -Total wall time: 0:00:25 diff --git a/examples/coreshell/log.5Oct16.coreshell.g++.4 b/examples/coreshell/log.5Oct16.coreshell.g++.4 deleted file mode 100644 index 117b6e08d57e7aa17aa592ef5e72327da9e0d995..0000000000000000000000000000000000000000 --- a/examples/coreshell/log.5Oct16.coreshell.g++.4 +++ /dev/null @@ -1,209 +0,0 @@ -LAMMPS (5 Oct 2016) -# Testsystem for core-shell model compared to Mitchel and Finchham -# Hendrik Heenen, June 2014 - -# ------------------------ INITIALIZATION ---------------------------- - -units metal -dimension 3 -boundary p p p -atom_style full - -# ----------------------- ATOM DEFINITION ---------------------------- - -fix csinfo all property/atom i_CSID -read_data data.coreshell fix csinfo NULL CS-Info - orthogonal box = (0 0 0) to (24.096 24.096 24.096) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 432 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 216 bonds - 1 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors - -group cores type 1 2 -216 atoms in group cores -group shells type 3 4 -216 atoms in group shells - -neighbor 2.0 bin -comm_modify vel yes - -# ------------------------ FORCE FIELDS ------------------------------ - -kspace_style ewald 1.0e-6 -pair_style born/coul/long/cs 20.0 20.0 # A, rho, sigma=0, C, D -pair_coeff * * 0.0 1.000 0.00 0.00 0.00 -pair_coeff 3 3 487.0 0.23768 0.00 1.05 0.50 #Na-Na -pair_coeff 3 4 145134.0 0.23768 0.00 6.99 8.70 #Na-Cl -pair_coeff 4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl - -bond_style harmonic -bond_coeff 1 63.014 0.0 -bond_coeff 2 25.724 0.0 - -# ------------------------ Equilibration Run ------------------------------- - -reset_timestep 0 - -thermo 50 -thermo_style custom step etotal pe ke temp press epair evdwl ecoul elong ebond fnorm fmax vol - -compute CSequ all temp/cs cores shells - -# output via chunk method - -#compute prop all property/atom i_CSID -#compute cs_chunk all chunk/atom c_prop -#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0 -#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector - -thermo_modify temp CSequ - -# velocity bias option - -velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.175257 - estimated absolute RMS force accuracy = 1.49563e-05 - estimated relative force accuracy = 1.03866e-06 - KSpace vectors: actual max1d max3d = 257 5 665 - kxmax kymax kzmax = 5 5 5 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 22 - ghost atom cutoff = 22 - binsize = 11 -> bins = 3 3 3 -velocity all scale 1427 temp CSequ - -fix thermoberendsen all temp/berendsen 1427 1427 0.4 -fix nve all nve -fix_modify thermoberendsen temp CSequ - -# 2 fmsec timestep - -timestep 0.002 -run 500 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.175257 - estimated absolute RMS force accuracy = 1.49563e-05 - estimated relative force accuracy = 1.03866e-06 - KSpace vectors: actual max1d max3d = 257 5 665 - kxmax kymax kzmax = 5 5 5 -Memory usage per processor = 15.2111 Mbytes -Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume - 0 -635.44099 -675.09865 39.657659 1427 -20613.612 -675.09865 1.6320365 1018.8211 -1695.5518 0 2.9851021e-14 4.2188475e-15 13990.5 - 50 -634.17349 -666.17817 32.004686 1151.6234 -4030.346 -667.9562 37.809075 989.23283 -1694.9981 1.7780241 9.7133824 2.1917971 13990.5 - 100 -631.93518 -661.91229 29.977104 1078.665 -3172.6554 -664.06722 39.333371 991.36935 -1694.7699 2.1549316 11.09144 2.1704351 13990.5 - 150 -630.16821 -663.12421 32.956001 1185.8545 142.23746 -665.48039 46.253735 982.97455 -1694.7087 2.3561823 11.467862 2.1651502 13990.5 - 200 -628.62229 -663.64928 35.026994 1260.375 -1623.495 -665.96883 41.661825 986.81676 -1694.4474 2.3195535 10.597709 2.9538127 13990.5 - 250 -627.31146 -662.01843 34.706969 1248.8595 -1510.677 -664.50329 42.10159 987.90193 -1694.5068 2.4848607 10.392642 1.6933333 13990.5 - 300 -626.57662 -660.97479 34.398174 1237.7482 -1638.7013 -663.48072 41.653268 989.53239 -1694.6664 2.5059279 11.204558 2.2814875 13990.5 - 350 -625.91972 -665.3583 39.438581 1419.1169 -1352.428 -667.61665 41.5825 985.53386 -1694.733 2.2583465 10.831573 1.8963653 13990.5 - 400 -625.24854 -660.77581 35.527271 1278.3764 -424.57407 -663.12561 43.89225 987.75056 -1694.7684 2.3497967 11.523588 2.1775908 13990.5 - 450 -624.67739 -662.88749 38.210098 1374.9125 1107.8255 -665.43273 46.964166 982.35231 -1694.7492 2.5452345 11.00224 2.0018738 13990.5 - 500 -624.30227 -661.98003 37.677766 1355.7576 -999.27326 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5 -Loop time of 2.40619 on 4 procs for 500 steps with 432 atoms - -Performance: 35.907 ns/day, 0.668 hours/ns, 207.797 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.7876 | 1.9016 | 2.0542 | 7.0 | 79.03 -Bond | 0.00064754 | 0.0006901 | 0.00074625 | 0.1 | 0.03 -Kspace | 0.16854 | 0.31596 | 0.42594 | 16.5 | 13.13 -Neigh | 0.051607 | 0.051768 | 0.051931 | 0.1 | 2.15 -Comm | 0.11933 | 0.12412 | 0.12769 | 0.9 | 5.16 -Output | 0.00039911 | 0.00042087 | 0.00047565 | 0.2 | 0.02 -Modify | 0.0059447 | 0.0063215 | 0.0067348 | 0.4 | 0.26 -Other | | 0.005341 | | | 0.22 - -Nlocal: 108 ave 119 max 102 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Nghost: 6516 ave 6545 max 6491 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Neighs: 74337.8 ave 81248 max 69989 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 297351 -Ave neighs/atom = 688.312 -Ave special neighs/atom = 1 -Neighbor list builds = 22 -Dangerous builds = 0 - -unfix thermoberendsen - -# ------------------------ Dynamic Run ------------------------------- - -run 1000 -Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.175257 - estimated absolute RMS force accuracy = 1.49563e-05 - estimated relative force accuracy = 1.03866e-06 - KSpace vectors: actual max1d max3d = 257 5 665 - kxmax kymax kzmax = 5 5 5 -Memory usage per processor = 15.213 Mbytes -Step TotEng PotEng KinEng Temp Press E_pair E_vdwl E_coul E_long E_bond Fnorm Fmax Volume - 500 -624.30215 -661.98003 37.677882 1355.7618 -999.26443 -664.60512 42.373091 987.58943 -1694.5676 2.6250858 11.151835 2.8270448 13990.5 - 550 -624.30702 -662.13315 37.826126 1361.096 330.71041 -664.76759 45.316349 984.7201 -1694.804 2.6344423 10.876902 1.9726348 13990.5 - 600 -624.31001 -661.82602 37.516015 1349.9373 -978.11503 -664.34272 42.382797 987.88159 -1694.6071 2.5166949 10.21416 1.787289 13990.5 - 650 -624.30516 -659.19843 34.893268 1255.5631 548.43865 -661.95754 46.556222 986.06829 -1694.582 2.7591048 13.16005 2.1511562 13990.5 - 700 -624.30926 -661.91108 37.601819 1353.0248 -175.1339 -664.4528 44.284398 985.834 -1694.5712 2.5417263 10.972065 1.9847042 13990.5 - 750 -624.30955 -660.4096 36.100048 1298.9866 1222.5932 -663.20741 47.511377 984.09471 -1694.8135 2.7978144 11.761903 2.1481489 13990.5 - 800 -624.30447 -660.30683 36.002357 1295.4714 270.6639 -663.25589 45.210122 986.25515 -1694.7212 2.9490566 11.50988 4.0037749 13990.5 - 850 -624.30774 -663.65149 39.343757 1415.7049 339.356 -666.13397 45.12874 983.38616 -1694.6489 2.4824719 11.01305 2.1691298 13990.5 - 900 -624.30311 -658.78647 34.483353 1240.8132 309.88983 -661.8322 45.836842 987.17541 -1694.8445 3.045732 12.635589 1.9594437 13990.5 - 950 -624.303 -663.59545 39.292454 1413.8588 -649.78872 -665.94289 43.141981 985.63193 -1694.7168 2.347436 11.012602 2.0685819 13990.5 - 1000 -624.3032 -660.59776 36.294555 1305.9856 -753.87453 -663.22012 42.930848 988.41708 -1694.568 2.6223608 10.526403 1.8887197 13990.5 - 1050 -624.3023 -660.7017 36.399405 1309.7584 790.88591 -663.6376 46.453299 984.4785 -1694.5694 2.9359001 11.210429 2.1822375 13990.5 - 1100 -624.30545 -662.76291 38.457457 1383.8132 -853.19698 -665.29416 42.533854 986.84955 -1694.6776 2.5312537 10.517674 2.6445601 13990.5 - 1150 -624.31539 -663.03811 38.722722 1393.3582 -380.13868 -665.58847 43.476852 985.81618 -1694.8815 2.5503626 10.818389 1.9559813 13990.5 - 1200 -624.3093 -659.85835 35.549055 1279.1603 44.140107 -662.93041 44.773497 986.67501 -1694.3789 3.0720506 11.310516 2.2601607 13990.5 - 1250 -624.30277 -663.46462 39.161852 1409.1594 -352.57297 -666.0144 43.477124 984.93408 -1694.4256 2.5497829 10.720231 1.8458373 13990.5 - 1300 -624.30329 -660.15937 35.85608 1290.2079 -348.83001 -662.73568 43.884677 988.07413 -1694.6945 2.5763161 11.369766 2.2580977 13990.5 - 1350 -624.30469 -662.72631 38.421619 1382.5236 1338.9038 -665.20399 47.35379 982.28307 -1694.8408 2.4776776 10.587886 1.7677665 13990.5 - 1400 -624.30499 -662.12513 37.820139 1360.8806 132.00801 -664.73589 44.55252 985.34275 -1694.6312 2.6107622 11.193448 2.1613441 13990.5 - 1450 -624.30207 -661.42856 37.126485 1335.9209 2069.8075 -664.07373 49.544418 981.20445 -1694.8226 2.6451763 13.011189 3.3987593 13990.5 - 1500 -624.29727 -656.99924 32.701969 1176.7137 504.56835 -660.08591 46.605885 987.7602 -1694.452 3.0866635 13.271242 3.025272 13990.5 -Loop time of 4.96339 on 4 procs for 1000 steps with 432 atoms - -Performance: 34.815 ns/day, 0.689 hours/ns, 201.475 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 3.6491 | 3.8484 | 4.2642 | 12.4 | 77.54 -Bond | 0.0013638 | 0.0014506 | 0.0016019 | 0.2 | 0.03 -Kspace | 0.3347 | 0.73521 | 0.92903 | 27.3 | 14.81 -Neigh | 0.10979 | 0.11008 | 0.11042 | 0.1 | 2.22 -Comm | 0.23785 | 0.25289 | 0.2601 | 1.8 | 5.10 -Output | 0.0008378 | 0.00088245 | 0.00098872 | 0.2 | 0.02 -Modify | 0.0022187 | 0.0024077 | 0.0026662 | 0.3 | 0.05 -Other | | 0.01206 | | | 0.24 - -Nlocal: 108 ave 112 max 102 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 6500.75 ave 6612 max 6392 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Neighs: 74275 ave 77543 max 69706 min -Histogram: 1 0 0 0 0 1 0 1 0 1 - -Total # of neighbors = 297100 -Ave neighs/atom = 687.731 -Ave special neighs/atom = 1 -Neighbor list builds = 45 -Dangerous builds = 0 -Total wall time: 0:00:07 diff --git a/examples/crack/log.5Oct16.crack.g++.1 b/examples/crack/log.27Nov18.crack.g++.1 similarity index 81% rename from examples/crack/log.5Oct16.crack.g++.1 rename to examples/crack/log.27Nov18.crack.g++.1 index b65db9dda6b518355d768398340e77a3d2d0d7d2..418b5fc0f63bca0b49bbe2ada33523d03f78ab14 100644 --- a/examples/crack/log.5Oct16.crack.g++.1 +++ b/examples/crack/log.27Nov18.crack.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d LJ crack simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8141 atoms + Time spent = 0.00162196 secs mass 1 1.0 mass 2 1.0 @@ -76,7 +78,7 @@ fix 2 boundary setforce NULL 0.0 0.0 timestep 0.003 thermo 200 thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) neigh_modify exclude type 2 3 @@ -90,13 +92,18 @@ neigh_modify exclude type 2 3 run 5000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 80 56 1 -Memory usage per processor = 2.48017 Mbytes + binsize = 1.4, bins = 80 56 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065651733 -3.2595015 0 -3.1987287 -0.036239172 8605.5917 200 0.060086376 -3.2531936 0 -3.1975725 -0.23125026 8638.8101 @@ -124,20 +131,20 @@ Step Temp E_pair E_mol TotEng Press Volume 4600 0.086766447 -3.0437627 0 -2.9634443 -1.0208785 9361.9925 4800 0.088195149 -3.0328502 0 -2.9512093 -1.0272063 9395.6122 5000 0.089415266 -3.0228825 0 -2.9401122 -1.0215336 9436.1637 -Loop time of 6.89346 on 1 procs for 5000 steps with 8141 atoms +Loop time of 7.02888 on 1 procs for 5000 steps with 8141 atoms -Performance: 188004.255 tau/day, 725.325 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 184382.046 tau/day, 711.350 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.8036 | 5.8036 | 5.8036 | 0.0 | 84.19 -Neigh | 0.37434 | 0.37434 | 0.37434 | 0.0 | 5.43 -Comm | 0.004128 | 0.004128 | 0.004128 | 0.0 | 0.06 -Output | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.01 -Modify | 0.53619 | 0.53619 | 0.53619 | 0.0 | 7.78 -Other | | 0.1744 | | | 2.53 +Pair | 5.8668 | 5.8668 | 5.8668 | 0.0 | 83.47 +Neigh | 0.29717 | 0.29717 | 0.29717 | 0.0 | 4.23 +Comm | 0.0045955 | 0.0045955 | 0.0045955 | 0.0 | 0.07 +Output | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.02 +Modify | 0.65277 | 0.65277 | 0.65277 | 0.0 | 9.29 +Other | | 0.2064 | | | 2.94 Nlocal: 8141 ave 8141 max 8141 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -150,4 +157,4 @@ Total # of neighbors = 71389 Ave neighs/atom = 8.76907 Neighbor list builds = 100 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/crack/log.5Oct16.crack.g++.4 b/examples/crack/log.27Nov18.crack.g++.4 similarity index 81% rename from examples/crack/log.5Oct16.crack.g++.4 rename to examples/crack/log.27Nov18.crack.g++.4 index 00fb8d3e49d654a25cf0dfcb4c222e27e0830941..998f560b8569fa231cafb764ec80932ddc213cd1 100644 --- a/examples/crack/log.5Oct16.crack.g++.4 +++ b/examples/crack/log.27Nov18.crack.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d LJ crack simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 8141 atoms + Time spent = 0.00064826 secs mass 1 1.0 mass 2 1.0 @@ -76,7 +78,7 @@ fix 2 boundary setforce NULL 0.0 0.0 timestep 0.003 thermo 200 thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) neigh_modify exclude type 2 3 @@ -90,13 +92,18 @@ neigh_modify exclude type 2 3 run 5000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 80 56 1 -Memory usage per processor = 2.48163 Mbytes + binsize = 1.4, bins = 80 56 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.069 | 3.069 | 3.069 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.065993465 -3.2595015 0 -3.1984123 -0.035939913 8605.5917 200 0.060035253 -3.2531886 0 -3.1976149 -0.22757684 8638.5331 @@ -124,20 +131,20 @@ Step Temp E_pair E_mol TotEng Press Volume 4600 0.088763719 -3.0446018 0 -2.9624346 -1.027693 9391.6949 4800 0.089467982 -3.0337452 0 -2.950926 -1.0232092 9427.4155 5000 0.089910902 -3.0237571 0 -2.9405279 -1.0174796 9452.031 -Loop time of 1.97398 on 4 procs for 5000 steps with 8141 atoms +Loop time of 2.06204 on 4 procs for 5000 steps with 8141 atoms -Performance: 656540.037 tau/day, 2532.948 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 628504.111 tau/day, 2424.784 timesteps/s +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.4909 | 1.5203 | 1.5671 | 2.3 | 77.02 -Neigh | 0.10125 | 0.10271 | 0.10657 | 0.7 | 5.20 -Comm | 0.076516 | 0.13066 | 0.15771 | 8.8 | 6.62 -Output | 0.00077796 | 0.00082064 | 0.00091672 | 0.2 | 0.04 -Modify | 0.13725 | 0.14082 | 0.14325 | 0.6 | 7.13 -Other | | 0.07865 | | | 3.98 +Pair | 1.4844 | 1.5266 | 1.5909 | 3.6 | 74.03 +Neigh | 0.081047 | 0.085878 | 0.093027 | 1.5 | 4.16 +Comm | 0.12993 | 0.19571 | 0.25179 | 11.6 | 9.49 +Output | 0.00072265 | 0.00096798 | 0.0016601 | 0.0 | 0.05 +Modify | 0.16787 | 0.17024 | 0.17234 | 0.4 | 8.26 +Other | | 0.0826 | | | 4.01 Nlocal: 2035.25 ave 2064 max 2015 min Histogram: 1 1 0 0 0 1 0 0 0 1 @@ -150,4 +157,4 @@ Total # of neighbors = 71400 Ave neighs/atom = 8.77042 Neighbor list builds = 106 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/deposit/log.5Oct16.deposit.atom.g++.1 b/examples/deposit/log.27Nov18.deposit.atom.g++.1 similarity index 89% rename from examples/deposit/log.5Oct16.deposit.atom.g++.1 rename to examples/deposit/log.27Nov18.deposit.atom.g++.1 index 0ce6ac3c9cfbbb2c21d9acc5fc290782a3c6cc85..2ed7f60dbec8917003a5a4850fa400957d92e00c 100644 --- a/examples/deposit/log.5Oct16.deposit.atom.g++.1 +++ b/examples/deposit/log.27Nov18.deposit.atom.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # sample surface deposition script for atoms units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874) region substrate block INF INF INF INF INF 3 create_atoms 1 region substrate Created 350 atoms + Time spent = 0.000444174 secs pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 @@ -30,7 +32,7 @@ group mobile region mobile 150 atoms in group mobile compute add addatoms temp -compute_modify add dynamic yes extra 0 +compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 1.0 1.0 0.1 587283 @@ -43,7 +45,7 @@ fix 5 addatoms wall/reflect zhi EDGE thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 50 dump.deposit.atom @@ -55,13 +57,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 3 3 6 -Memory usage per processor = 2.54053 Mbytes + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.126 | 3.126 | 3.126 Mbytes Step Atoms Temp E_pair TotEng Press 0 350 0 -6.9215833 -6.9215833 -1.0052629 100 351 0.83994737 -6.3459678 -6.3423783 -0.12047746 @@ -164,20 +171,20 @@ Step Atoms Temp E_pair TotEng Press 9800 448 0.97167962 -5.185173 -4.8663406 -0.56989109 9900 449 1.0038671 -5.1540302 -4.8220162 -0.56356384 10000 450 0.95642062 -5.2046982 -4.8858913 -0.70500643 -Loop time of 5.63963 on 1 procs for 10000 steps with 450 atoms +Loop time of 6.17726 on 1 procs for 10000 steps with 450 atoms -Performance: 766007.688 tau/day, 1773.166 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 699339.360 tau/day, 1618.841 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.1973 | 3.1973 | 3.1973 | 0.0 | 56.69 -Neigh | 2.1646 | 2.1646 | 2.1646 | 0.0 | 38.38 -Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 2.11 -Output | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.01 -Modify | 0.11702 | 0.11702 | 0.11702 | 0.0 | 2.07 -Other | | 0.04063 | | | 0.72 +Pair | 3.1708 | 3.1708 | 3.1708 | 0.0 | 51.33 +Neigh | 2.6376 | 2.6376 | 2.6376 | 0.0 | 42.70 +Comm | 0.18927 | 0.18927 | 0.18927 | 0.0 | 3.06 +Output | 0.0013239 | 0.0013239 | 0.0013239 | 0.0 | 0.02 +Modify | 0.13663 | 0.13663 | 0.13663 | 0.0 | 2.21 +Other | | 0.04162 | | | 0.67 Nlocal: 450 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -190,4 +197,4 @@ Total # of neighbors = 29176 Ave neighs/atom = 64.8356 Neighbor list builds = 1143 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/deposit/log.5Oct16.deposit.atom.g++.4 b/examples/deposit/log.27Nov18.deposit.atom.g++.4 similarity index 89% rename from examples/deposit/log.5Oct16.deposit.atom.g++.4 rename to examples/deposit/log.27Nov18.deposit.atom.g++.4 index 34b855f2edbb81708fae7dadc5dd5163b1e87ec3..dd41ecedbde74355d8ea3f360e505c2c9ba9a875 100644 --- a/examples/deposit/log.5Oct16.deposit.atom.g++.4 +++ b/examples/deposit/log.27Nov18.deposit.atom.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # sample surface deposition script for atoms units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874) region substrate block INF INF INF INF INF 3 create_atoms 1 region substrate Created 350 atoms + Time spent = 0.000353813 secs pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 @@ -30,7 +32,7 @@ group mobile region mobile 150 atoms in group mobile compute add addatoms temp -compute_modify add dynamic yes extra 0 +compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 1.0 1.0 0.1 587283 @@ -43,7 +45,7 @@ fix 5 addatoms wall/reflect zhi EDGE thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 50 dump.deposit.atom @@ -55,13 +57,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 3 3 6 -Memory usage per processor = 2.60645 Mbytes + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4396 | 2.389 | 3.192 Mbytes Step Atoms Temp E_pair TotEng Press 0 350 0 -6.9215833 -6.9215833 -1.0052629 100 351 0.83994737 -6.3596932 -6.3561037 -0.10696131 @@ -164,20 +171,20 @@ Step Atoms Temp E_pair TotEng Press 9800 448 1.187781 -5.1672598 -4.7775192 -0.55482592 9900 449 0.99538785 -5.1593424 -4.8301329 -0.5886329 10000 450 0.95030539 -5.1408028 -4.8240344 -0.4992403 -Loop time of 4.38653 on 4 procs for 10000 steps with 450 atoms +Loop time of 5.30178 on 4 procs for 10000 steps with 450 atoms -Performance: 984832.436 tau/day, 2279.705 timesteps/s -98.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 814820.053 tau/day, 1886.158 timesteps/s +94.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0022979 | 0.81396 | 2.0831 | 95.7 | 18.56 -Neigh | 0.0083807 | 0.57856 | 1.7676 | 93.7 | 13.19 -Comm | 0.3792 | 2.1868 | 3.8575 | 85.0 | 49.85 -Output | 0.001919 | 0.008881 | 0.025856 | 10.5 | 0.20 -Modify | 0.0053477 | 0.035994 | 0.08146 | 16.2 | 0.82 -Other | | 0.7623 | | | 17.38 +Pair | 0.0030358 | 0.8503 | 2.2484 | 100.1 | 16.04 +Neigh | 0.0085447 | 0.74813 | 2.3721 | 111.4 | 14.11 +Comm | 0.50519 | 2.6696 | 4.6851 | 95.8 | 50.35 +Output | 0.0024836 | 0.012219 | 0.029616 | 9.5 | 0.23 +Modify | 0.014966 | 0.047625 | 0.094656 | 14.8 | 0.90 +Other | | 0.9739 | | | 18.37 Nlocal: 112.5 ave 250 max 9 min Histogram: 2 0 0 0 0 0 1 0 0 1 @@ -190,4 +197,4 @@ Total # of neighbors = 29661 Ave neighs/atom = 65.9133 Neighbor list builds = 1164 Dangerous builds = 0 -Total wall time: 0:00:04 +Total wall time: 0:00:05 diff --git a/examples/deposit/log.5Oct16.deposit.molecule.g++.1 b/examples/deposit/log.27Nov18.deposit.molecule.g++.1 similarity index 87% rename from examples/deposit/log.5Oct16.deposit.molecule.g++.1 rename to examples/deposit/log.27Nov18.deposit.molecule.g++.1 index 3c8aa85d9299b1384176e3027fb743ad7d65604f..c006119370e1e5623a1260527b1476570233f0ff 100644 --- a/examples/deposit/log.5Oct16.deposit.molecule.g++.1 +++ b/examples/deposit/log.27Nov18.deposit.molecule.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # sample surface deposition script for molecules units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874) region substrate block INF INF INF INF INF 3 create_atoms 1 region substrate Created 350 atoms + Time spent = 0.000686646 secs pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 @@ -33,7 +35,7 @@ group mobile region mobile 150 atoms in group mobile compute add addatoms temp -compute_modify add dynamic yes extra 0 +compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 0.1 0.1 0.1 587283 @@ -41,11 +43,11 @@ fix 3 mobile nve molecule dimer molecule.dimer Read molecule dimer: - 2 atoms with 3 types - 1 bonds with 1 types - 0 angles with 0 types - 0 dihedrals with 0 types - 0 impropers with 0 types + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 region slab block 0 5 0 5 8 9 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 fix 5 addatoms wall/reflect zhi EDGE @@ -53,7 +55,7 @@ fix 5 addatoms wall/reflect zhi EDGE thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add lost/bond ignore lost warn -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 50 dump.deposit.atom @@ -65,13 +67,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 3 3 6 -Memory usage per processor = 3.56565 Mbytes + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.152 | 4.152 | 4.152 Mbytes Step Atoms Temp E_pair TotEng Press 0 350 0 -6.9215833 -6.9215833 -1.0052629 100 352 0.83994737 -6.8875167 -6.8803581 -0.73353914 @@ -174,21 +181,21 @@ Step Atoms Temp E_pair TotEng Press 9800 546 0.26835398 -7.2214231 -6.8757262 -0.86029096 9900 548 0.31676744 -7.264604 -6.884266 -0.74053962 10000 550 0.31368419 -7.2759575 -6.8979611 -0.76153366 -Loop time of 6.51779 on 1 procs for 10000 steps with 550 atoms +Loop time of 7.42799 on 1 procs for 10000 steps with 550 atoms -Performance: 662801.655 tau/day, 1534.263 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 581583.611 tau/day, 1346.258 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.0744 | 4.0744 | 4.0744 | 0.0 | 62.51 -Bond | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.19 -Neigh | 2.1316 | 2.1316 | 2.1316 | 0.0 | 32.70 -Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 2.04 -Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.01 -Modify | 0.12403 | 0.12403 | 0.12403 | 0.0 | 1.90 -Other | | 0.04216 | | | 0.65 +Pair | 4.1961 | 4.1961 | 4.1961 | 0.0 | 56.49 +Bond | 0.011222 | 0.011222 | 0.011222 | 0.0 | 0.15 +Neigh | 2.8258 | 2.8258 | 2.8258 | 0.0 | 38.04 +Comm | 0.20406 | 0.20406 | 0.20406 | 0.0 | 2.75 +Output | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.02 +Modify | 0.14606 | 0.14606 | 0.14606 | 0.0 | 1.97 +Other | | 0.04341 | | | 0.58 Nlocal: 550 ave 550 max 550 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -202,4 +209,4 @@ Ave neighs/atom = 72.2 Ave special neighs/atom = 0.363636 Neighbor list builds = 877 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/deposit/log.5Oct16.deposit.molecule.g++.4 b/examples/deposit/log.27Nov18.deposit.molecule.g++.4 similarity index 87% rename from examples/deposit/log.5Oct16.deposit.molecule.g++.4 rename to examples/deposit/log.27Nov18.deposit.molecule.g++.4 index c2affc26e353d9910e94cea1524757a470514e08..c0c3ae35ff0c8eb79de0b3fb278e9beb40a08841 100644 --- a/examples/deposit/log.5Oct16.deposit.molecule.g++.4 +++ b/examples/deposit/log.27Nov18.deposit.molecule.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # sample surface deposition script for molecules units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874) region substrate block INF INF INF INF INF 3 create_atoms 1 region substrate Created 350 atoms + Time spent = 0.000594139 secs pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 @@ -33,7 +35,7 @@ group mobile region mobile 150 atoms in group mobile compute add addatoms temp -compute_modify add dynamic yes extra 0 +compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 0.1 0.1 0.1 587283 @@ -41,11 +43,11 @@ fix 3 mobile nve molecule dimer molecule.dimer Read molecule dimer: - 2 atoms with 3 types - 1 bonds with 1 types - 0 angles with 0 types - 0 dihedrals with 0 types - 0 impropers with 0 types + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 region slab block 0 5 0 5 8 9 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 fix 5 addatoms wall/reflect zhi EDGE @@ -53,7 +55,7 @@ fix 5 addatoms wall/reflect zhi EDGE thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add lost/bond ignore lost warn -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 50 dump.deposit.atom @@ -65,13 +67,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 3 3 6 -Memory usage per processor = 3.63985 Mbytes + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.441 | 3.16 | 4.226 Mbytes Step Atoms Temp E_pair TotEng Press 0 350 0 -6.9215833 -6.9215833 -1.0052629 100 352 0.83994737 -6.8946578 -6.8874992 -0.73775337 @@ -174,21 +181,21 @@ Step Atoms Temp E_pair TotEng Press 9800 546 0.28129876 -7.3140275 -6.9098746 -0.82726219 9900 548 0.28891495 -7.3235633 -6.9092268 -0.88128702 10000 550 0.29861445 -7.3507915 -6.9161229 -0.73192335 -Loop time of 5.59197 on 4 procs for 10000 steps with 550 atoms +Loop time of 6.59998 on 4 procs for 10000 steps with 550 atoms -Performance: 772536.289 tau/day, 1788.278 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 654547.468 tau/day, 1515.156 timesteps/s +95.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0012441 | 1.0454 | 2.9987 | 119.8 | 18.70 -Bond | 0.0012348 | 0.0039268 | 0.010973 | 6.5 | 0.07 -Neigh | 0.0049584 | 0.57381 | 1.8059 | 96.8 | 10.26 -Comm | 0.62167 | 2.892 | 5.0562 | 98.9 | 51.72 -Output | 0.0021472 | 0.014835 | 0.048822 | 16.2 | 0.27 -Modify | 0.0069871 | 0.038206 | 0.074167 | 15.4 | 0.68 -Other | | 1.024 | | | 18.31 +Pair | 0.0020502 | 1.124 | 3.2865 | 126.5 | 17.03 +Bond | 0.0019848 | 0.0045845 | 0.011024 | 5.5 | 0.07 +Neigh | 0.0055914 | 0.79469 | 2.5826 | 118.4 | 12.04 +Comm | 0.541 | 3.3411 | 6.0178 | 116.5 | 50.62 +Output | 0.0026808 | 0.018505 | 0.055692 | 15.9 | 0.28 +Modify | 0.017398 | 0.054306 | 0.10289 | 15.9 | 0.82 +Other | | 1.263 | | | 19.13 Nlocal: 137.5 ave 299 max 2 min Histogram: 2 0 0 0 0 0 0 1 0 1 @@ -202,4 +209,4 @@ Ave neighs/atom = 71.9345 Ave special neighs/atom = 0.363636 Neighbor list builds = 884 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1 b/examples/deposit/log.27Nov18.deposit.molecule.shake.g++.1 similarity index 88% rename from examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1 rename to examples/deposit/log.27Nov18.deposit.molecule.shake.g++.1 index 508aaa9df14f7ea6a0ef75c68814716902f3199b..e2150860d19597f70f734506e12daa8a46345522 100644 --- a/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.1 +++ b/examples/deposit/log.27Nov18.deposit.molecule.shake.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # sample surface deposition script for molecules units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874) region substrate block INF INF INF INF INF 3 create_atoms 1 region substrate Created 350 atoms + Time spent = 0.000657082 secs pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 @@ -33,7 +35,7 @@ group mobile region mobile 150 atoms in group mobile compute add addatoms temp -compute_modify add dynamic yes extra 0 +compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 0.1 0.1 0.1 587283 @@ -41,11 +43,11 @@ fix 3 mobile nve molecule dimer molecule.dimer.shake Read molecule dimer: - 2 atoms with 3 types - 1 bonds with 1 types - 0 angles with 0 types - 0 dihedrals with 0 types - 0 impropers with 0 types + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 region slab block 0 5 0 5 8 9 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 shake 6 fix 5 addatoms wall/reflect zhi EDGE @@ -58,7 +60,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add lost/bond ignore lost warn -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 50 dump.deposit.atom @@ -70,14 +72,19 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 3 3 6 + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard SHAKE stats (type/ave/delta) on step 0 -Memory usage per processor = 4.44065 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.027 | 5.027 | 5.027 Mbytes Step Atoms Temp E_pair TotEng Press 0 350 0 -6.9215833 -6.9215833 -1.0052629 100 352 1.0079368 -6.8875167 -6.8803581 -0.73353914 @@ -200,21 +207,21 @@ SHAKE stats (type/ave/delta) on step 9000 SHAKE stats (type/ave/delta) on step 10000 1 1 2.44249e-15 10000 550 0.31059632 -6.7463923 -6.6052122 -0.75225652 -Loop time of 6.31791 on 1 procs for 10000 steps with 550 atoms +Loop time of 7.11276 on 1 procs for 10000 steps with 550 atoms -Performance: 683770.197 tau/day, 1582.801 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 607358.878 tau/day, 1405.923 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.9451 | 3.9451 | 3.9451 | 0.0 | 62.44 -Bond | 0.012146 | 0.012146 | 0.012146 | 0.0 | 0.19 -Neigh | 2.0103 | 2.0103 | 2.0103 | 0.0 | 31.82 -Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 2.07 -Output | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01 -Modify | 0.1759 | 0.1759 | 0.1759 | 0.0 | 2.78 -Other | | 0.04281 | | | 0.68 +Pair | 3.9705 | 3.9705 | 3.9705 | 0.0 | 55.82 +Bond | 0.011102 | 0.011102 | 0.011102 | 0.0 | 0.16 +Neigh | 2.6732 | 2.6732 | 2.6732 | 0.0 | 37.58 +Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 2.82 +Output | 0.0015368 | 0.0015368 | 0.0015368 | 0.0 | 0.02 +Modify | 0.21124 | 0.21124 | 0.21124 | 0.0 | 2.97 +Other | | 0.0444 | | | 0.62 Nlocal: 550 ave 550 max 550 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -228,4 +235,4 @@ Ave neighs/atom = 66.2873 Ave special neighs/atom = 0.363636 Neighbor list builds = 839 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:07 diff --git a/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4 b/examples/deposit/log.27Nov18.deposit.molecule.shake.g++.4 similarity index 88% rename from examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4 rename to examples/deposit/log.27Nov18.deposit.molecule.shake.g++.4 index 3947e4eec15ca3c90beccb2b2d0bf34439d27508..066d6f78a5cb6bebf448215d62f5a0f1158d9496 100644 --- a/examples/deposit/log.5Oct16.deposit.molecule.shake.g++.4 +++ b/examples/deposit/log.27Nov18.deposit.molecule.shake.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # sample surface deposition script for molecules units lj @@ -15,6 +16,7 @@ Created orthogonal box = (0 0 0) to (7.93701 7.93701 15.874) region substrate block INF INF INF INF INF 3 create_atoms 1 region substrate Created 350 atoms + Time spent = 0.000810623 secs pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 @@ -33,7 +35,7 @@ group mobile region mobile 150 atoms in group mobile compute add addatoms temp -compute_modify add dynamic yes extra 0 +compute_modify add dynamic/dof yes extra/dof 0 fix 1 addatoms nve fix 2 mobile langevin 0.1 0.1 0.1 587283 @@ -41,11 +43,11 @@ fix 3 mobile nve molecule dimer molecule.dimer.shake Read molecule dimer: - 2 atoms with 3 types - 1 bonds with 1 types - 0 angles with 0 types - 0 dihedrals with 0 types - 0 impropers with 0 types + 2 atoms with max type 3 + 1 bonds with max type 1 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 region slab block 0 5 0 5 8 9 fix 4 addatoms deposit 100 0 100 12345 region slab near 1.0 mol dimer vz -1.0 -1.0 shake 6 fix 5 addatoms wall/reflect zhi EDGE @@ -58,7 +60,7 @@ fix 6 all shake 0.0001 20 1000 b 1 mol dimer thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add lost/bond ignore lost warn -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 50 dump.deposit.atom @@ -70,14 +72,19 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 - binsize = 2.65 -> bins = 3 3 6 + binsize = 2.65, bins = 3 3 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard SHAKE stats (type/ave/delta) on step 0 -Memory usage per processor = 4.51485 Mbytes +Per MPI rank memory allocation (min/avg/max) = 0.4411 | 3.816 | 5.101 Mbytes Step Atoms Temp E_pair TotEng Press 0 350 0 -6.9215833 -6.9215833 -1.0052629 100 352 1.0079368 -6.8946578 -6.8874992 -0.73775337 @@ -200,21 +207,21 @@ SHAKE stats (type/ave/delta) on step 9000 SHAKE stats (type/ave/delta) on step 10000 1 1 2.55351e-15 10000 550 0.30296128 -6.7756768 -6.6379672 -0.84420968 -Loop time of 5.7633 on 4 procs for 10000 steps with 550 atoms +Loop time of 6.71355 on 4 procs for 10000 steps with 550 atoms -Performance: 749570.876 tau/day, 1735.118 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 643474.692 tau/day, 1489.525 timesteps/s +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0014243 | 1.0038 | 2.9203 | 118.9 | 17.42 -Bond | 0.001431 | 0.004068 | 0.010644 | 6.0 | 0.07 -Neigh | 0.0053701 | 0.53209 | 1.6663 | 92.7 | 9.23 -Comm | 0.60632 | 2.7675 | 4.853 | 97.7 | 48.02 -Output | 0.0026648 | 0.003988 | 0.0067949 | 2.6 | 0.07 -Modify | 0.43492 | 1.2606 | 3.3556 | 108.4 | 21.87 -Other | | 0.1912 | | | 3.32 +Pair | 0.0023715 | 1.0684 | 3.1403 | 123.9 | 15.91 +Bond | 0.0018587 | 0.0045958 | 0.011149 | 5.6 | 0.07 +Neigh | 0.0059454 | 0.74298 | 2.4218 | 114.9 | 11.07 +Comm | 0.53191 | 3.1926 | 5.7443 | 113.9 | 47.55 +Output | 0.0028977 | 0.0060919 | 0.010627 | 4.2 | 0.09 +Modify | 0.47242 | 1.5021 | 4.1679 | 126.1 | 22.37 +Other | | 0.1969 | | | 2.93 Nlocal: 137.5 ave 300 max 2 min Histogram: 2 0 0 0 0 0 0 1 0 1 @@ -228,4 +235,4 @@ Ave neighs/atom = 66.8055 Ave special neighs/atom = 0.363636 Neighbor list builds = 833 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/dipole/log.5Oct16.dipole.g++.1 b/examples/dipole/log.27Nov18.dipole.g++.1 similarity index 76% rename from examples/dipole/log.5Oct16.dipole.g++.1 rename to examples/dipole/log.27Nov18.dipole.g++.1 index fc620f23fddd9efee24af08b5c534917d39c2077..cc82422a9c0d76d23afc0065b27c6cc61eaee682 100644 --- a/examples/dipole/log.5Oct16.dipole.g++.1 +++ b/examples/dipole/log.27Nov18.dipole.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 200 atoms + Time spent = 0.00140882 secs # need both mass settings due to hybrid atom style @@ -46,13 +48,18 @@ thermo 500 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 13 13 2 -Memory usage per processor = 4.47689 Mbytes + binsize = 1.4, bins = 13 13 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/dipole/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.049 | 5.049 | 5.049 Mbytes Step Temp E_pair c_erot TotEng Press 0 0 -2.1909822 0 -2.1909822 -2.5750971 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 @@ -75,20 +82,20 @@ Step Temp E_pair c_erot TotEng Press 9000 0.42532413 -2.748856 0.21378021 -2.3256584 0.015079949 9500 0.42237159 -2.7266142 0.20255034 -2.3063545 -0.15538561 10000 0.40758268 -2.778401 0.2746675 -2.3728562 -0.20811978 -Loop time of 1.05484 on 1 procs for 10000 steps with 200 atoms +Loop time of 0.851938 on 1 procs for 10000 steps with 200 atoms -Performance: 4095400.088 tau/day, 9480.093 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 5070791.481 tau/day, 11737.943 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.88325 | 0.88325 | 0.88325 | 0.0 | 83.73 -Neigh | 0.038596 | 0.038596 | 0.038596 | 0.0 | 3.66 -Comm | 0.034257 | 0.034257 | 0.034257 | 0.0 | 3.25 -Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 -Modify | 0.083041 | 0.083041 | 0.083041 | 0.0 | 7.87 -Other | | 0.01556 | | | 1.48 +Pair | 0.64889 | 0.64889 | 0.64889 | 0.0 | 76.17 +Neigh | 0.04038 | 0.04038 | 0.04038 | 0.0 | 4.74 +Comm | 0.058003 | 0.058003 | 0.058003 | 0.0 | 6.81 +Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 +Modify | 0.083454 | 0.083454 | 0.083454 | 0.0 | 9.80 +Other | | 0.021 | | | 2.47 Nlocal: 200 ave 200 max 200 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -101,4 +108,4 @@ Total # of neighbors = 1625 Ave neighs/atom = 8.125 Neighbor list builds = 673 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/dipole/log.5Oct16.dipole.g++.4 b/examples/dipole/log.27Nov18.dipole.g++.4 similarity index 77% rename from examples/dipole/log.5Oct16.dipole.g++.4 rename to examples/dipole/log.27Nov18.dipole.g++.4 index b573253fbc8210f8c5390e44edb1dd2a68daa9d9..f33bfde45172bd67c248d6ef4a7c0bc3958d6009 100644 --- a/examples/dipole/log.5Oct16.dipole.g++.4 +++ b/examples/dipole/log.27Nov18.dipole.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Point dipoles in a 2d box units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 -0.845154) to (16.9031 16.9031 0.845154) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 200 atoms + Time spent = 0.00139761 secs # need both mass settings due to hybrid atom style @@ -46,13 +48,18 @@ thermo 500 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 13 13 2 -Memory usage per processor = 4.47621 Mbytes + binsize = 1.4, bins = 13 13 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/dipole/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.047 | 5.047 | 5.047 Mbytes Step Temp E_pair c_erot TotEng Press 0 0 -2.1909822 0 -2.1909822 -2.5750971 500 0.39335419 -2.7940623 0.20683255 -2.4026749 -0.24768899 @@ -75,20 +82,20 @@ Step Temp E_pair c_erot TotEng Press 9000 0.42318631 -2.7600929 0.25229644 -2.3390225 0.36820391 9500 0.42857449 -2.6958592 0.18686752 -2.2694276 0.15379721 10000 0.43323126 -2.71981 0.22185737 -2.2887449 0.038354509 -Loop time of 0.406978 on 4 procs for 10000 steps with 200 atoms +Loop time of 0.396069 on 4 procs for 10000 steps with 200 atoms -Performance: 10614834.981 tau/day, 24571.377 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 10907185.759 tau/day, 25248.115 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.18518 | 0.23558 | 0.25487 | 6.0 | 57.88 -Neigh | 0.0090437 | 0.011033 | 0.011971 | 1.1 | 2.71 -Comm | 0.086857 | 0.10807 | 0.16262 | 9.6 | 26.56 -Output | 0.00029182 | 0.00031263 | 0.00035739 | 0.1 | 0.08 -Modify | 0.022396 | 0.025649 | 0.026865 | 1.2 | 6.30 -Other | | 0.02633 | | | 6.47 +Pair | 0.13746 | 0.17338 | 0.19067 | 5.1 | 43.77 +Neigh | 0.0096052 | 0.011424 | 0.012275 | 1.0 | 2.88 +Comm | 0.12394 | 0.14718 | 0.1914 | 7.1 | 37.16 +Output | 0.00037861 | 0.00056618 | 0.0011225 | 0.0 | 0.14 +Modify | 0.021838 | 0.024665 | 0.026625 | 1.1 | 6.23 +Other | | 0.03886 | | | 9.81 Nlocal: 50 ave 53 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/dreiding/in.dreiding b/examples/dreiding/in.dreiding index 4b811248d483d0514363340cca777b616e3027e6..db0738fd326c3fb078440075afd8356df3113309 100644 --- a/examples/dreiding/in.dreiding +++ b/examples/dreiding/in.dreiding @@ -2,28 +2,28 @@ units real atom_style full boundary p p p dielectric 1 -special_bonds lj/coul 0.0 0.0 1.0 +special_bonds lj/coul 0.0 0.0 1.0 pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 -bond_style harmonic -angle_style harmonic +bond_style harmonic +angle_style harmonic dihedral_style harmonic improper_style none -kspace_style pppm 0.001 +kspace_style pppm 0.001 read_data data.dreiding -pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 -pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 -pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 -pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 -pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 -pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 -pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 -pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 -pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 -pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 -pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 4.000 2.750000000000000 4 pair_modify mix arithmetic neighbor 2.0 multi neigh_modify every 2 delay 4 check yes @@ -33,7 +33,11 @@ variable sname index ch3oh.box.dreiding compute hb all pair hbond/dreiding/lj variable C_hbond equal c_hb[1] #number hbonds variable E_hbond equal c_hb[2] #hbond energy -thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol -thermo_modify line multi format float %14.6f +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f -run 0 +fix 1 all nve + +thermo 10 + +run 100 diff --git a/examples/dreiding/log.27Nov18.dreiding.g++.1 b/examples/dreiding/log.27Nov18.dreiding.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..bbc2105238f18b522d025c16103777619e41156d --- /dev/null +++ b/examples/dreiding/log.27Nov18.dreiding.g++.1 @@ -0,0 +1,198 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 320 bonds + reading angles ... + 448 angles + reading dihedrals ... + 192 dihedrals + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 4.000 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +fix 1 all nve + +thermo 10 + +run 100 +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (src/kspace.cpp:302) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.142073 + grid = 3 3 3 + stencil order = 5 + estimated absolute RMS force accuracy = 0.154715 + estimated relative force accuracy = 0.00046592 + using double precision FFTs + 3d grid and FFT values/proc = 512 27 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13.5 + ghost atom cutoff = 13.5 + binsize = 6.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair hbond/dreiding/lj, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/multi + stencil: full/multi/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 +PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152 +v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 +---------------- Step 10 ----- CPU = 0.0306 (sec) ---------------- +TotEng = 113.773202 KinEng = 1.537257 Temp = 1.346522 +PotEng = 112.235945 E_bond = 0.530880 E_angle = 1.407481 +E_dihed = 1.084172 E_impro = 0.000000 E_vdwl = -126.339883 +E_coul = 596.742306 E_long = -361.189011 v_E_hbond = -69.944278 +v_C_hbond = 240.000000 Press = -395.900496 Volume = 7447.236335 +---------------- Step 20 ----- CPU = 0.0597 (sec) ---------------- +TotEng = 113.879292 KinEng = 2.999580 Temp = 2.627407 +PotEng = 110.879711 E_bond = 0.549156 E_angle = 1.323582 +E_dihed = 1.357398 E_impro = 0.000000 E_vdwl = -127.482103 +E_coul = 596.318729 E_long = -361.187051 v_E_hbond = -70.088343 +v_C_hbond = 237.000000 Press = -487.150418 Volume = 7447.236335 +---------------- Step 30 ----- CPU = 0.0889 (sec) ---------------- +TotEng = 113.587474 KinEng = 4.369566 Temp = 3.827412 +PotEng = 109.217908 E_bond = 0.416485 E_angle = 1.294630 +E_dihed = 1.710254 E_impro = 0.000000 E_vdwl = -128.565697 +E_coul = 595.560846 E_long = -361.198612 v_E_hbond = -69.848068 +v_C_hbond = 238.000000 Press = -423.966898 Volume = 7447.236335 +---------------- Step 40 ----- CPU = 0.1178 (sec) ---------------- +TotEng = 113.915503 KinEng = 6.466349 Temp = 5.664037 +PotEng = 107.449154 E_bond = 0.514530 E_angle = 1.342583 +E_dihed = 1.536929 E_impro = 0.000000 E_vdwl = -129.858713 +E_coul = 595.186400 E_long = -361.272576 v_E_hbond = -69.871393 +v_C_hbond = 237.000000 Press = -498.152652 Volume = 7447.236335 +---------------- Step 50 ----- CPU = 0.1467 (sec) ---------------- +TotEng = 113.787839 KinEng = 8.050614 Temp = 7.051734 +PotEng = 105.737226 E_bond = 0.652153 E_angle = 1.416041 +E_dihed = 1.363560 E_impro = 0.000000 E_vdwl = -130.513518 +E_coul = 594.139769 E_long = -361.320780 v_E_hbond = -69.593967 +v_C_hbond = 233.000000 Press = -557.299799 Volume = 7447.236335 +---------------- Step 60 ----- CPU = 0.1755 (sec) ---------------- +TotEng = 114.120941 KinEng = 10.318793 Temp = 9.038489 +PotEng = 103.802148 E_bond = 0.576578 E_angle = 1.285008 +E_dihed = 1.123936 E_impro = 0.000000 E_vdwl = -131.268312 +E_coul = 593.450009 E_long = -361.365070 v_E_hbond = -70.107165 +v_C_hbond = 238.000000 Press = -571.907188 Volume = 7447.236335 +---------------- Step 70 ----- CPU = 0.2044 (sec) ---------------- +TotEng = 113.836161 KinEng = 11.873184 Temp = 10.400019 +PotEng = 101.962977 E_bond = 0.633521 E_angle = 1.315999 +E_dihed = 1.055318 E_impro = 0.000000 E_vdwl = -131.673572 +E_coul = 592.039194 E_long = -361.407483 v_E_hbond = -70.518544 +v_C_hbond = 240.000000 Press = -576.731444 Volume = 7447.236335 +---------------- Step 80 ----- CPU = 0.2333 (sec) ---------------- +TotEng = 113.589436 KinEng = 13.546467 Temp = 11.865689 +PotEng = 100.042970 E_bond = 0.637759 E_angle = 1.439918 +E_dihed = 1.020307 E_impro = 0.000000 E_vdwl = -131.980346 +E_coul = 590.365879 E_long = -361.440548 v_E_hbond = -71.174370 +v_C_hbond = 245.000000 Press = -735.254308 Volume = 7447.236335 +---------------- Step 90 ----- CPU = 0.2622 (sec) ---------------- +TotEng = 114.100567 KinEng = 15.870735 Temp = 13.901574 +PotEng = 98.229832 E_bond = 0.724671 E_angle = 1.435914 +E_dihed = 1.028167 E_impro = 0.000000 E_vdwl = -132.680267 +E_coul = 589.225626 E_long = -361.504279 v_E_hbond = -72.653223 +v_C_hbond = 245.000000 Press = -820.598954 Volume = 7447.236335 +---------------- Step 100 ----- CPU = 0.2911 (sec) ---------------- +TotEng = 113.670041 KinEng = 17.406803 Temp = 15.247054 +PotEng = 96.263238 E_bond = 0.711253 E_angle = 1.338059 +E_dihed = 1.474770 E_impro = 0.000000 E_vdwl = -132.917719 +E_coul = 587.219020 E_long = -361.562145 v_E_hbond = -74.299795 +v_C_hbond = 246.000000 Press = -786.245946 Volume = 7447.236335 +Loop time of 0.291149 on 1 procs for 100 steps with 384 atoms + +Performance: 29.676 ns/day, 0.809 hours/ns, 343.467 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.255 | 0.255 | 0.255 | 0.0 | 87.59 +Bond | 0.0042725 | 0.0042725 | 0.0042725 | 0.0 | 1.47 +Kspace | 0.027151 | 0.027151 | 0.027151 | 0.0 | 9.33 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0034399 | 0.0034399 | 0.0034399 | 0.0 | 1.18 +Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.09 +Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.20 +Other | | 0.0004294 | | | 0.15 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4637 ave 4637 max 4637 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 101854 ave 101854 max 101854 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 5624 ave 5624 max 5624 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 101854 +Ave neighs/atom = 265.245 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/dreiding/log.27Nov18.dreiding.g++.4 b/examples/dreiding/log.27Nov18.dreiding.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..f765d71fbe4b6293712bc84ff8f53dbd6a1bc4b3 --- /dev/null +++ b/examples/dreiding/log.27Nov18.dreiding.g++.4 @@ -0,0 +1,198 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 2 by 1 by 2 MPI processor grid + reading atoms ... + 384 atoms + scanning bonds ... + 4 = max bonds/atom + scanning angles ... + 6 = max angles/atom + scanning dihedrals ... + 3 = max dihedrals/atom + reading bonds ... + 320 bonds + reading angles ... + 448 angles + reading dihedrals ... + 192 dihedrals + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 4.000 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +fix 1 all nve + +thermo 10 + +run 100 +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (src/kspace.cpp:302) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.142073 + grid = 3 3 3 + stencil order = 5 + estimated absolute RMS force accuracy = 0.154715 + estimated relative force accuracy = 0.00046592 + using double precision FFTs + 3d grid and FFT values/proc = 392 12 +Neighbor list info ... + update every 2 steps, delay 4 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 13.5 + ghost atom cutoff = 13.5 + binsize = 6.75, bins = 3 3 3 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair hbond/dreiding/lj, perpetual, skip from (3) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair lj/cut/coul/long, perpetual, half/full from (3) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: full, newton on + pair build: full/multi + stencil: full/multi/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.17 | 10.17 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 +PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152 +v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 +---------------- Step 10 ----- CPU = 0.0112 (sec) ---------------- +TotEng = 113.773202 KinEng = 1.537257 Temp = 1.346522 +PotEng = 112.235945 E_bond = 0.530880 E_angle = 1.407481 +E_dihed = 1.084172 E_impro = 0.000000 E_vdwl = -126.339883 +E_coul = 596.742306 E_long = -361.189011 v_E_hbond = -69.944278 +v_C_hbond = 240.000000 Press = -395.900496 Volume = 7447.236335 +---------------- Step 20 ----- CPU = 0.0206 (sec) ---------------- +TotEng = 113.879292 KinEng = 2.999580 Temp = 2.627407 +PotEng = 110.879711 E_bond = 0.549156 E_angle = 1.323582 +E_dihed = 1.357398 E_impro = 0.000000 E_vdwl = -127.482103 +E_coul = 596.318729 E_long = -361.187051 v_E_hbond = -70.088343 +v_C_hbond = 237.000000 Press = -487.150418 Volume = 7447.236335 +---------------- Step 30 ----- CPU = 0.0299 (sec) ---------------- +TotEng = 113.587474 KinEng = 4.369566 Temp = 3.827412 +PotEng = 109.217908 E_bond = 0.416485 E_angle = 1.294630 +E_dihed = 1.710254 E_impro = 0.000000 E_vdwl = -128.565697 +E_coul = 595.560846 E_long = -361.198612 v_E_hbond = -69.848068 +v_C_hbond = 238.000000 Press = -423.966898 Volume = 7447.236335 +---------------- Step 40 ----- CPU = 0.0403 (sec) ---------------- +TotEng = 113.915503 KinEng = 6.466349 Temp = 5.664037 +PotEng = 107.449154 E_bond = 0.514530 E_angle = 1.342583 +E_dihed = 1.536929 E_impro = 0.000000 E_vdwl = -129.858713 +E_coul = 595.186400 E_long = -361.272576 v_E_hbond = -69.871393 +v_C_hbond = 237.000000 Press = -498.152652 Volume = 7447.236335 +---------------- Step 50 ----- CPU = 0.0494 (sec) ---------------- +TotEng = 113.787839 KinEng = 8.050614 Temp = 7.051734 +PotEng = 105.737226 E_bond = 0.652153 E_angle = 1.416041 +E_dihed = 1.363560 E_impro = 0.000000 E_vdwl = -130.513518 +E_coul = 594.139769 E_long = -361.320780 v_E_hbond = -69.593967 +v_C_hbond = 233.000000 Press = -557.299799 Volume = 7447.236335 +---------------- Step 60 ----- CPU = 0.0588 (sec) ---------------- +TotEng = 114.120941 KinEng = 10.318793 Temp = 9.038489 +PotEng = 103.802148 E_bond = 0.576578 E_angle = 1.285008 +E_dihed = 1.123936 E_impro = 0.000000 E_vdwl = -131.268312 +E_coul = 593.450009 E_long = -361.365070 v_E_hbond = -70.107165 +v_C_hbond = 238.000000 Press = -571.907188 Volume = 7447.236335 +---------------- Step 70 ----- CPU = 0.0680 (sec) ---------------- +TotEng = 113.836161 KinEng = 11.873184 Temp = 10.400019 +PotEng = 101.962977 E_bond = 0.633521 E_angle = 1.315999 +E_dihed = 1.055318 E_impro = 0.000000 E_vdwl = -131.673572 +E_coul = 592.039194 E_long = -361.407483 v_E_hbond = -70.518544 +v_C_hbond = 240.000000 Press = -576.731444 Volume = 7447.236335 +---------------- Step 80 ----- CPU = 0.0790 (sec) ---------------- +TotEng = 113.589436 KinEng = 13.546467 Temp = 11.865689 +PotEng = 100.042970 E_bond = 0.637759 E_angle = 1.439918 +E_dihed = 1.020307 E_impro = 0.000000 E_vdwl = -131.980346 +E_coul = 590.365879 E_long = -361.440548 v_E_hbond = -71.174370 +v_C_hbond = 245.000000 Press = -735.254308 Volume = 7447.236335 +---------------- Step 90 ----- CPU = 0.0883 (sec) ---------------- +TotEng = 114.100567 KinEng = 15.870735 Temp = 13.901574 +PotEng = 98.229832 E_bond = 0.724671 E_angle = 1.435914 +E_dihed = 1.028167 E_impro = 0.000000 E_vdwl = -132.680267 +E_coul = 589.225626 E_long = -361.504279 v_E_hbond = -72.653223 +v_C_hbond = 245.000000 Press = -820.598954 Volume = 7447.236335 +---------------- Step 100 ----- CPU = 0.0976 (sec) ---------------- +TotEng = 113.670041 KinEng = 17.406803 Temp = 15.247054 +PotEng = 96.263238 E_bond = 0.711253 E_angle = 1.338059 +E_dihed = 1.474770 E_impro = 0.000000 E_vdwl = -132.917719 +E_coul = 587.219020 E_long = -361.562145 v_E_hbond = -74.299795 +v_C_hbond = 246.000000 Press = -786.245946 Volume = 7447.236335 +Loop time of 0.0976357 on 4 procs for 100 steps with 384 atoms + +Performance: 88.492 ns/day, 0.271 hours/ns, 1024.215 timesteps/s +96.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.055383 | 0.065178 | 0.07438 | 2.7 | 66.76 +Bond | 0.00099874 | 0.0011503 | 0.001229 | 0.3 | 1.18 +Kspace | 0.013823 | 0.022918 | 0.032308 | 4.4 | 23.47 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0064669 | 0.0072899 | 0.0078194 | 0.6 | 7.47 +Output | 0.00039268 | 0.00043893 | 0.00056481 | 0.0 | 0.45 +Modify | 0.000175 | 0.00019002 | 0.00020623 | 0.0 | 0.19 +Other | | 0.0004706 | | | 0.48 + +Nlocal: 96 ave 104 max 87 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 3063.25 ave 3108 max 3024 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 25463.5 ave 28799 max 22471 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +FullNghs: 1406 ave 1664 max 1237 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 101854 +Ave neighs/atom = 265.245 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/dreiding/log.5Oct16.dreiding.g++.1 b/examples/dreiding/log.5Oct16.dreiding.g++.1 deleted file mode 100644 index 5208fe7d1c7ccf6a7d148aed354375ace4e7f330..0000000000000000000000000000000000000000 --- a/examples/dreiding/log.5Oct16.dreiding.g++.1 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (5 Oct 2016) -units real -atom_style full -boundary p p p -dielectric 1 -special_bonds lj/coul 0.0 0.0 1.0 - -pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -improper_style none -kspace_style pppm 0.001 - -read_data data.dreiding - orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 384 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 3 = max dihedrals/atom - reading bonds ... - 320 bonds - reading angles ... - 448 angles - reading dihedrals ... - 192 dihedrals - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 5 = max # of special neighbors - -pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 -pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 -pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 -pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 -pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 -pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 -pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 -pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 -pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 -pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 -pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 -pair_modify mix arithmetic -neighbor 2.0 multi -neigh_modify every 2 delay 4 check yes -variable input index in.ch3oh.box.dreiding -variable sname index ch3oh.box.dreiding - -compute hb all pair hbond/dreiding/lj -variable C_hbond equal c_hb[1] #number hbonds -variable E_hbond equal c_hb[2] #hbond energy -thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol -thermo_modify line multi format float %14.6f - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297) -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.142073 - grid = 3 3 3 - stencil order = 5 - estimated absolute RMS force accuracy = 0.154715 - estimated relative force accuracy = 0.00046592 - using double precision FFTs - 3d grid and FFT values/proc = 512 27 -Neighbor list info ... - 3 neighbor list requests - update every 2 steps, delay 4 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.5 - ghost atom cutoff = 13.5 - binsize = 6.75 -> bins = 3 3 3 -Memory usage per processor = 9.19186 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 -PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 -E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 -E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152 -v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 384 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Kspace | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 384 ave 384 max 384 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4637 ave 4637 max 4637 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 101854 ave 101854 max 101854 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 203708 ave 203708 max 203708 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 203708 -Ave neighs/atom = 530.49 -Ave special neighs/atom = 4 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/dreiding/log.5Oct16.dreiding.g++.4 b/examples/dreiding/log.5Oct16.dreiding.g++.4 deleted file mode 100644 index 551b8cbb1b305555aea137ea426b885f1fe3feea..0000000000000000000000000000000000000000 --- a/examples/dreiding/log.5Oct16.dreiding.g++.4 +++ /dev/null @@ -1,118 +0,0 @@ -LAMMPS (5 Oct 2016) -units real -atom_style full -boundary p p p -dielectric 1 -special_bonds lj/coul 0.0 0.0 1.0 - -pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 -bond_style harmonic -angle_style harmonic -dihedral_style harmonic -improper_style none -kspace_style pppm 0.001 - -read_data data.dreiding - orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) - 2 by 1 by 2 MPI processor grid - reading atoms ... - 384 atoms - scanning bonds ... - 4 = max bonds/atom - scanning angles ... - 6 = max angles/atom - scanning dihedrals ... - 3 = max dihedrals/atom - reading bonds ... - 320 bonds - reading angles ... - 448 angles - reading dihedrals ... - 192 dihedrals - 4 = max # of 1-2 neighbors - 3 = max # of 1-3 neighbors - 5 = max # of special neighbors - -pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 -pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 -pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 -pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 -pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 -pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 -pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 -pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 -pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 -pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 -pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 -pair_modify mix arithmetic -neighbor 2.0 multi -neigh_modify every 2 delay 4 check yes -variable input index in.ch3oh.box.dreiding -variable sname index ch3oh.box.dreiding - -compute hb all pair hbond/dreiding/lj -variable C_hbond equal c_hb[1] #number hbonds -variable E_hbond equal c_hb[2] #hbond energy -thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol -thermo_modify line multi format float %14.6f - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -PPPM initialization ... -WARNING: System is not charge neutral, net charge = -0.00064 (../kspace.cpp:297) -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) - G vector (1/distance) = 0.142073 - grid = 3 3 3 - stencil order = 5 - estimated absolute RMS force accuracy = 0.154715 - estimated relative force accuracy = 0.00046592 - using double precision FFTs - 3d grid and FFT values/proc = 392 12 -Neighbor list info ... - 3 neighbor list requests - update every 2 steps, delay 4 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 13.5 - ghost atom cutoff = 13.5 - binsize = 6.75 -> bins = 3 3 3 -Memory usage per processor = 9.05502 Mbytes ----------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- -TotEng = 113.723601 KinEng = 0.000000 Temp = 0.000000 -PotEng = 113.723601 E_bond = 0.535673 E_angle = 1.281880 -E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 -E_coul = 597.219740 E_long = -361.164864 v_E_hbond = -69.322152 -v_C_hbond = 235.000000 Press = -328.847347 Volume = 7447.236335 -Loop time of 4.52995e-06 on 4 procs for 0 steps with 384 atoms - -0.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Bond | 0 | 0 | 0 | 0.0 | 0.00 -Kspace | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 4.53e-06 | | |100.00 - -Nlocal: 96 ave 104 max 87 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 3063.25 ave 3108 max 3024 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 25463.5 ave 28799 max 22471 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 50927 ave 55516 max 46073 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 203708 -Ave neighs/atom = 530.49 -Ave special neighs/atom = 4 -Neighbor list builds = 0 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/eim/ffield.eim b/examples/eim/ffield.eim deleted file mode 100644 index b29bee83a4cd64a3f58cf2d589fd6d259ebb4d69..0000000000000000000000000000000000000000 --- a/examples/eim/ffield.eim +++ /dev/null @@ -1,145 +0,0 @@ - global: 2.0000e+00 -1.6450e+00 1.6450e+00 ### DATE: 2010-08-31 CONTRIBUTOR: Xiaowang Zhou, xzhou@sandia.gov CITATION: Zhou, unknown -element: Li 3 6.9410e+00 9.8000e-01 1.1220e+00 1.1220e+00 -1.6500e+00 0.0000e+00 -element: Na 11 2.2990e+01 9.3000e-01 1.3690e+00 1.3690e+00 -1.1100e+00 0.0000e+00 -element: K 19 3.9100e+01 8.2000e-01 1.6910e+00 1.6910e+00 -9.3400e-01 0.0000e+00 -element: Rb 37 8.5470e+01 8.2000e-01 1.8350e+00 1.8350e+00 -8.9200e-01 0.0000e+00 -element: Cs 55 1.3290e+02 7.9000e-01 2.0040e+00 2.0040e+00 -8.2000e-01 0.0000e+00 -element: F 9 1.9000e+01 3.9800e+00 9.5600e-01 9.5600e-01 -8.2000e-01 0.0000e+00 -element: Cl 17 3.5450e+01 3.1600e+00 1.4470e+00 1.4470e+00 -1.2660e+00 0.0000e+00 -element: Br 35 7.9900e+01 2.9600e+00 1.6070e+00 1.6070e+00 -1.1620e+00 0.0000e+00 -element: Id 53 1.2690e+02 2.6600e+00 1.8500e+00 1.8500e+00 -1.1100e+00 0.0000e+00 - pair: Li Li 6.0490e+00 6.0490e+00 -2.5330e-01 3.6176e+00 7.5536e+00 & - 3.5017e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0637e+00 & - 3.3271e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li Na 6.2550e+00 6.2550e+00 -2.1173e-01 3.8107e+00 7.6502e+00 & - 3.9066e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2391e+00 & - 4.1481e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li K 6.5500e+00 6.5500e+00 -1.9593e-01 4.1243e+00 8.3560e+00 & - 4.1457e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4670e+00 & - 3.1840e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li Rb 6.6870e+00 6.6870e+00 -1.8748e-01 4.2997e+00 8.8253e+00 & - 4.1380e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5690e+00 & - 4.7482e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li Cs 6.1460e+00 6.1460e+00 -1.8290e-01 3.9687e+00 9.7602e+00 & - 5.5766e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3351e+00 & - 5.9605e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Li F 4.5000e+00 4.5000e+00 -1.2681e+00 1.9644e+00 1.3467e+01 & - 5.2272e+00 5.4300e+00 2.1778e-02 2.0090e+00 5.4840e+00 & - 6.9987e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Li Cl 4.5000e+00 4.5000e+00 -1.1727e+00 2.3957e+00 1.3116e+01 & - 5.0004e+00 6.9360e+00 2.1778e-02 2.5660e+00 5.9750e+00 & - 1.5717e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Li Br 4.7580e+00 4.7580e+00 -8.5748e-01 2.6727e+00 1.4436e+01 & - 9.1593e+00 7.4250e+00 2.1778e-02 2.7470e+00 6.1350e+00 & - 1.9827e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Li Id 5.2390e+00 5.2390e+00 -8.7986e-01 2.9537e+00 1.7362e+01 & - 1.0904e+01 8.1770e+00 2.1778e-02 3.0250e+00 6.3780e+00 & - 1.9661e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Na 6.4610e+00 6.4610e+00 -1.7698e-01 4.0039e+00 7.7467e+00 & - 4.3115e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.4144e+00 & - 5.1719e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na K 6.7560e+00 6.7560e+00 -1.6377e-01 4.3174e+00 8.4525e+00 & - 4.5506e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6423e+00 & - 3.9698e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na Rb 6.8930e+00 6.8930e+00 -1.5671e-01 4.4929e+00 8.9219e+00 & - 4.5430e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7443e+00 & - 5.9200e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na Cs 6.3520e+00 6.3520e+00 -1.5288e-01 4.1619e+00 9.8567e+00 & - 5.9816e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5104e+00 & - 7.4315e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Na F 4.5000e+00 4.5000e+00 -1.1620e+00 2.1974e+00 1.1049e+01 & - 4.1424e+00 6.2360e+00 2.1778e-02 2.3070e+00 5.7310e+00 & - 4.9728e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Cl 4.8740e+00 4.8740e+00 -8.9972e-01 2.6668e+00 9.4654e+00 & - 4.9503e+00 7.6060e+00 2.1778e-02 2.8140e+00 6.2220e+00 & - 7.7787e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Br 5.1630e+00 5.1630e+00 -8.0673e-01 2.7422e+00 8.1178e+00 & - 3.3460e+00 8.0580e+00 2.1778e-02 2.9810e+00 6.3820e+00 & - 4.0042e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Na Id 5.5960e+00 5.5960e+00 -7.2203e-01 3.0252e+00 9.7019e+00 & - 4.4260e+00 8.7330e+00 2.1778e-02 3.2310e+00 6.6250e+00 & - 5.9680e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K K 7.0510e+00 7.0510e+00 -1.5155e-01 4.6310e+00 9.1583e+00 & - 4.7898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8702e+00 & - 3.0471e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: K Rb 7.1880e+00 7.1880e+00 -1.4502e-01 4.8065e+00 9.6276e+00 & - 4.7821e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9722e+00 & - 4.5441e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: K Cs 6.6460e+00 6.6460e+00 -1.4147e-01 4.4755e+00 1.0563e+01 & - 6.2207e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7383e+00 & - 5.7043e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: K F 4.6140e+00 4.6140e+00 -1.0775e+00 2.5856e+00 1.0225e+01 & - 5.4019e+00 7.2010e+00 2.1778e-02 2.6640e+00 6.0530e+00 & - 1.0410e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K Cl 5.4370e+00 5.4370e+00 -8.1301e-01 3.0910e+00 1.2573e+01 & - 7.0710e+00 8.4850e+00 2.1778e-02 3.1390e+00 6.5440e+00 & - 1.4487e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K Br 5.7030e+00 5.7030e+00 -6.7522e-01 3.2878e+00 1.7293e+01 & - 1.0996e+01 8.9010e+00 2.1778e-02 3.2930e+00 6.7040e+00 & - 1.1194e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: K Id 6.1070e+00 6.1070e+00 -6.0446e-01 3.5269e+00 1.4089e+01 & - 9.0912e+00 9.5310e+00 2.1778e-02 3.5260e+00 6.9470e+00 & - 3.0858e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Rb 7.3250e+00 7.3250e+00 -1.3877e-01 4.9819e+00 1.0097e+01 & - 4.7744e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0742e+00 & - 6.7765e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Rb Cs 6.7840e+00 6.7840e+00 -1.3538e-01 4.6509e+00 1.1032e+01 & - 6.2130e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8403e+00 & - 8.5066e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Rb F 4.8760e+00 4.8760e+00 -1.0823e+00 2.7541e+00 1.3747e+01 & - 7.6226e+00 7.6090e+00 2.1778e-02 2.8150e+00 6.1970e+00 & - 1.6872e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Cl 5.6900e+00 5.6900e+00 -7.8153e-01 3.2541e+00 1.5328e+01 & - 7.5403e+00 8.8790e+00 2.1778e-02 3.2850e+00 6.6880e+00 & - 5.1848e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Br 5.9480e+00 5.9480e+00 -6.4488e-01 3.4287e+00 1.4880e+01 & - 9.5493e+00 9.2820e+00 2.1778e-02 3.4340e+00 6.8480e+00 & - 1.3768e-02 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Rb Id 6.3440e+00 6.3440e+00 -5.3162e-01 3.6720e+00 1.5074e+01 & - 9.7627e+00 9.9010e+00 2.1778e-02 3.6630e+00 7.0910e+00 & - 7.4616e-02 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Cs 6.2420e+00 6.2420e+00 -1.3207e-01 4.3199e+00 1.1967e+01 & - 7.6516e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6064e+00 & - 1.0679e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cs F 5.2050e+00 5.2050e+00 -9.8283e-01 3.0007e+00 1.3854e+01 & - 7.7871e+00 8.1230e+00 2.1778e-02 3.0050e+00 6.3660e+00 & - 2.3092e-01 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Cl 5.9750e+00 5.9750e+00 -5.8967e-01 3.4958e+00 1.1434e+01 & - 6.9253e+00 9.3250e+00 2.1778e-02 3.4500e+00 6.8570e+00 & - 2.1629e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Br 6.2320e+00 6.2320e+00 -5.5406e-01 3.6322e+00 1.2533e+01 & - 8.0448e+00 9.7250e+00 2.1778e-02 3.5980e+00 7.0170e+00 & - 2.1997e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: Cs Id 6.6210e+00 6.6210e+00 -5.3436e-01 3.8333e+00 1.2407e+01 & - 7.9302e+00 1.0334e+01 2.1778e-02 3.8230e+00 7.2600e+00 & - 2.0446e+00 6.0000e-01 2.0000e+00 2.0000e+00 - pair: F F 6.0090e+00 6.0090e+00 -1.3323e-01 4.0026e+00 7.7698e+00 & - 2.9898e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.0273e+00 & - 1.0029e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: F Cl 6.2890e+00 6.2890e+00 -1.6693e-01 4.3780e+00 8.0429e+00 & - 3.2973e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.2844e+00 & - 4.0767e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: F Br 6.4380e+00 6.4380e+00 -1.6007e-01 4.3642e+00 8.0224e+00 & - 4.1481e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.3941e+00 & - 4.3519e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: F Id 6.6670e+00 6.6670e+00 -1.5664e-01 4.6057e+00 8.3941e+00 & - 4.1673e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5606e+00 & - 3.8866e-01 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cl Cl 6.5690e+00 6.5690e+00 -2.0915e-01 4.7534e+00 8.3161e+00 & - 3.6047e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.5415e+00 & - 1.6571e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cl Br 6.7180e+00 6.7180e+00 -2.0056e-01 4.7396e+00 8.2956e+00 & - 4.4555e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.6512e+00 & - 1.7690e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Cl Id 6.9470e+00 6.9470e+00 -1.9626e-01 4.9811e+00 8.6672e+00 & - 4.4747e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.8177e+00 & - 1.5798e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Br Br 6.8670e+00 6.8670e+00 -1.9232e-01 4.7259e+00 8.2751e+00 & - 5.3064e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.7610e+00 & - 1.8884e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Br Id 7.0960e+00 7.0960e+00 -1.8820e-01 4.9674e+00 8.6467e+00 & - 5.3256e+00 0.0000e+00 2.1778e-02 2.0000e+00 7.9274e+00 & - 1.6865e+00 6.0000e-01 2.0000e+00 1.0000e+00 - pair: Id Id 7.3250e+00 7.3250e+00 -1.8417e-01 5.2089e+00 9.0184e+00 & - 5.3448e+00 0.0000e+00 2.1778e-02 2.0000e+00 8.0939e+00 & - 1.5062e+00 6.0000e-01 2.0000e+00 1.0000e+00 diff --git a/examples/eim/ffield.eim b/examples/eim/ffield.eim new file mode 120000 index 0000000000000000000000000000000000000000..46a319baeb1188aa207566b7b530e82f0c2c96cb --- /dev/null +++ b/examples/eim/ffield.eim @@ -0,0 +1 @@ +../../potentials/ffield.eim \ No newline at end of file diff --git a/examples/eim/log.27Nov18.eim.g++.1 b/examples/eim/log.27Nov18.eim.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..e36d3f4d5f2c6034fef1952e17fe93e63e6fb2d2 --- /dev/null +++ b/examples/eim/log.27Nov18.eim.g++.1 @@ -0,0 +1,94 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 2000 atoms + reading velocities ... + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl +Reading potential file ffield.eim with DATE: 2010-08-31 + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +#dump id all atom 100 dump.eim + +#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Na Cl + +#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Na Cl + +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.906 + ghost atom cutoff = 7.906 + binsize = 3.953, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eim, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.169 | 3.169 | 3.169 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5773.8755 1024.91 1034.0269 838.0568 891.54632 + 100 -5742.8536 806.6806 769.72456 836.8687 838.72572 + 150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212 + 200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611 + 250 -5724.4788 502.49466 657.68817 529.01376 966.07978 + 300 -5718.6085 457.03928 186.13362 725.43587 934.80653 + 350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488 + 400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167 + 450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367 + 500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134 +Loop time of 6.10824 on 1 procs for 500 steps with 2000 atoms + +Performance: 7.072 ns/day, 3.393 hours/ns, 81.857 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.5778 | 5.5778 | 5.5778 | 0.0 | 91.32 +Neigh | 0.43316 | 0.43316 | 0.43316 | 0.0 | 7.09 +Comm | 0.027343 | 0.027343 | 0.027343 | 0.0 | 0.45 +Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 +Modify | 0.060761 | 0.060761 | 0.060761 | 0.0 | 0.99 +Other | | 0.008835 | | | 0.14 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4198 ave 4198 max 4198 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 99451 ave 99451 max 99451 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 99451 +Ave neighs/atom = 49.7255 +Neighbor list builds = 90 +Dangerous builds = 10 +Total wall time: 0:00:06 diff --git a/examples/eim/log.27Nov18.eim.g++.4 b/examples/eim/log.27Nov18.eim.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..08abee78b5deebaca88ce4244c0677f678bc3cd7 --- /dev/null +++ b/examples/eim/log.27Nov18.eim.g++.4 @@ -0,0 +1,94 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# NaCl test problem for embedded atom method (EIM) potential + +units metal +atom_style atomic + +boundary p p p + +lattice diamond 5.0 +Lattice spacing in x,y,z = 5 5 5 +read_data data.eim + orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 2000 atoms + reading velocities ... + 2000 velocities + +pair_style eim +pair_coeff * * Na Cl ffield.eim Na Cl +Reading potential file ffield.eim with DATE: 2010-08-31 + +neighbor 0.3 bin +neigh_modify delay 0 + +timestep 0.001 +thermo_style custom step pe pxx pyy pzz temp +thermo 50 + +velocity all create 1400.0 43454 dist gaussian mom yes +fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 + +#dump id all atom 100 dump.eim + +#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 element Na Cl + +#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 element Na Cl + +run 500 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.906 + ghost atom cutoff = 7.906 + binsize = 3.953, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eim, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.051 | 3.051 | 3.051 Mbytes +Step PotEng Pxx Pyy Pzz Temp + 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 + 50 -5773.8755 1024.91 1034.0269 838.0568 891.54632 + 100 -5742.8536 806.6806 769.72456 836.8687 838.72572 + 150 -5738.7736 -355.86552 -362.389 -155.34159 900.47212 + 200 -5704.2318 -227.29937 -538.51196 -762.1005 834.64611 + 250 -5724.4788 502.49466 657.68817 529.01376 966.07978 + 300 -5718.6085 457.03928 186.13362 725.43587 934.80653 + 350 -5722.7713 -318.51677 -377.15809 125.76892 865.12488 + 400 -5743.7387 -2.3555301 61.330533 -402.22943 840.67167 + 450 -5751.2518 -437.13614 -374.77859 236.60865 743.10367 + 500 -5780.5268 -750.96919 -793.62966 -1722.9652 712.74134 +Loop time of 1.79017 on 4 procs for 500 steps with 2000 atoms + +Performance: 24.132 ns/day, 0.995 hours/ns, 279.303 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.5775 | 1.584 | 1.5959 | 0.6 | 88.48 +Neigh | 0.10838 | 0.10882 | 0.10955 | 0.1 | 6.08 +Comm | 0.050677 | 0.062797 | 0.069371 | 2.9 | 3.51 +Output | 0.00031972 | 0.00056875 | 0.0013139 | 0.0 | 0.03 +Modify | 0.027115 | 0.02819 | 0.028965 | 0.4 | 1.57 +Other | | 0.005774 | | | 0.32 + +Nlocal: 500 ave 501 max 499 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 2180.25 ave 2183 max 2177 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Neighs: 24862.8 ave 25154 max 24659 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 99451 +Ave neighs/atom = 49.7255 +Neighbor list builds = 90 +Dangerous builds = 10 +Total wall time: 0:00:01 diff --git a/examples/eim/log.5Oct16.eim.g++.1 b/examples/eim/log.5Oct16.eim.g++.1 deleted file mode 100644 index 7963101f8e29b8a7e8c8e11ce4318219d99b2ba8..0000000000000000000000000000000000000000 --- a/examples/eim/log.5Oct16.eim.g++.1 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (5 Oct 2016) -# NaCl test problem for embedded atom method (EIM) potential - -units metal -atom_style atomic - -boundary p p p - -lattice diamond 5.0 -Lattice spacing in x,y,z = 5 5 5 -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 2000 atoms - reading velocities ... - 2000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl -Reading potential file ffield.eim with DATE: 2010-08-31 - -neighbor 0.3 bin -neigh_modify delay 0 - -timestep 0.001 -thermo_style custom step pe pxx pyy pzz temp -thermo 50 - -velocity all create 1400.0 43454 dist gaussian mom yes -fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -#dump id all atom 100 dump.eim - -#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Na Cl - -#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Na Cl - -run 500 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.906 - ghost atom cutoff = 7.906 - binsize = 3.953 -> bins = 10 10 10 -Memory usage per processor = 2.76959 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 - 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 - 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 - 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 - 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 - 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 - 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 - 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 - 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 - 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 - 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 -Loop time of 5.86191 on 1 procs for 500 steps with 2000 atoms - -Performance: 7.370 ns/day, 3.257 hours/ns, 85.296 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.4001 | 5.4001 | 5.4001 | 0.0 | 92.12 -Neigh | 0.37572 | 0.37572 | 0.37572 | 0.0 | 6.41 -Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.33 -Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 -Modify | 0.057656 | 0.057656 | 0.057656 | 0.0 | 0.98 -Other | | 0.008926 | | | 0.15 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4194 ave 4194 max 4194 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 99537 ave 99537 max 99537 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 99537 -Ave neighs/atom = 49.7685 -Neighbor list builds = 89 -Dangerous builds = 10 -Total wall time: 0:00:05 diff --git a/examples/eim/log.5Oct16.eim.g++.4 b/examples/eim/log.5Oct16.eim.g++.4 deleted file mode 100644 index 57713509e28895aa050a701f8b0c68e510992df7..0000000000000000000000000000000000000000 --- a/examples/eim/log.5Oct16.eim.g++.4 +++ /dev/null @@ -1,88 +0,0 @@ -LAMMPS (5 Oct 2016) -# NaCl test problem for embedded atom method (EIM) potential - -units metal -atom_style atomic - -boundary p p p - -lattice diamond 5.0 -Lattice spacing in x,y,z = 5 5 5 -read_data data.eim - orthogonal box = (-0.5 -0.5 -0.5) to (35.54 35.54 35.54) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 2000 atoms - reading velocities ... - 2000 velocities - -pair_style eim -pair_coeff * * Na Cl ffield.eim Na Cl -Reading potential file ffield.eim with DATE: 2010-08-31 - -neighbor 0.3 bin -neigh_modify delay 0 - -timestep 0.001 -thermo_style custom step pe pxx pyy pzz temp -thermo 50 - -velocity all create 1400.0 43454 dist gaussian mom yes -fix int all npt temp 1400.0 300.0 0.1 aniso 0.0 0.0 0.1 - -#dump id all atom 100 dump.eim - -#dump 2 all image 25 image.*.jpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 3 element Na Cl - -#dump 3 all movie 25 movie.mpg element element # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 3 element Na Cl - -run 500 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7.906 - ghost atom cutoff = 7.906 - binsize = 3.953 -> bins = 10 10 10 -Memory usage per processor = 2.70056 Mbytes -Step PotEng Pxx Pyy Pzz Temp - 0 -5660.4738 -118151.29 -117613.39 -118064.41 1400 - 50 -5773.8661 889.73924 898.43321 703.5365 891.68472 - 100 -5742.8192 866.6183 817.86837 889.72898 838.77403 - 150 -5738.752 -335.23317 -345.69716 -123.3196 900.54672 - 200 -5704.2444 -172.01932 -508.83888 -654.45947 834.82705 - 250 -5724.4679 375.50199 546.99196 405.29298 966.14585 - 300 -5718.5442 428.47856 361.93998 752.00729 934.57116 - 350 -5722.7694 -409.40162 -484.53168 42.702482 865.13075 - 400 -5743.6862 173.43552 288.02324 107.96614 840.48912 - 450 -5751.3366 -752.54635 -762.07316 -591.45022 743.42176 - 500 -5780.5266 -157.23981 84.510897 -52.426827 712.64129 -Loop time of 1.56761 on 4 procs for 500 steps with 2000 atoms - -Performance: 27.558 ns/day, 0.871 hours/ns, 318.957 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.3749 | 1.3896 | 1.4073 | 1.1 | 88.65 -Neigh | 0.093211 | 0.094616 | 0.096788 | 0.5 | 6.04 -Comm | 0.034484 | 0.05451 | 0.070809 | 6.2 | 3.48 -Output | 0.00025511 | 0.00026953 | 0.00029612 | 0.1 | 0.02 -Modify | 0.023773 | 0.023898 | 0.024043 | 0.1 | 1.52 -Other | | 0.004684 | | | 0.30 - -Nlocal: 500 ave 501 max 498 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 2179.25 ave 2182 max 2175 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 24884.2 ave 25164 max 24622 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 99537 -Ave neighs/atom = 49.7685 -Neighbor list builds = 89 -Dangerous builds = 10 -Total wall time: 0:00:01 diff --git a/examples/ellipse/log.27Nov18.ellipse.gayberne.g++.1 b/examples/ellipse/log.27Nov18.ellipse.gayberne.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..cf7d851f6472e43f0665c72fdde016bf6f32aec4 --- /dev/null +++ b/examples/ellipse/log.27Nov18.ellipse.gayberne.g++.1 @@ -0,0 +1,192 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# GayBerne ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + Time spent = 0.000507116 secs + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra/dof ${dof} +compute_modify rot extra/dof 357 + +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra/dof ${dof} +compute_modify 1_temp extra/dof 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.8 + ghost atom cutoff = 4.8 + binsize = 2.4, bins = 59 59 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gayberne, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes +Step c_rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443419 0 1.8381003 0.035765442 20557.278 + 200 2.2768798 0 2.3992621 0.046544845 20618.928 + 300 1.8573086 0 1.9571389 0.04239709 18464.842 + 400 2.1707875 -0.00045989278 2.2870073 0.066725499 13701.839 + 500 1.9710982 -0.014545321 2.0486111 0.12205188 8490.5214 + 600 2.0818888 -0.21572832 1.8356955 0.22333255 4697.3035 + 700 2.1551458 -0.68175426 1.4003368 0.60385996 2541.157 + 800 1.8879651 -1.6357045 0.21794544 1.0826917 1444.4484 + 900 2.1993533 -3.0664068 -0.91036919 3.2142529 925.96691 + 1000 1.4285977 -4.3962037 -2.9651113 3.1830461 744.91324 + 1100 1.933074 -4.9398703 -3.0147256 1.4694937 715.30906 + 1200 2.0872875 -4.5711608 -2.4689861 1.4091154 757.68606 + 1300 1.8950043 -4.1568789 -2.2487345 0.19138859 846.69407 + 1400 2.1773467 -3.7905723 -1.6164698 0.55639059 930.77026 + 1500 1.934954 -3.5505876 -1.6187812 0.2572587 1020.2803 + 1600 2.083004 -3.2707357 -1.1794873 0.68661802 1088.5587 + 1700 1.9434093 -3.2434441 -1.3043926 0.72465776 1136.9866 + 1800 1.9731416 -3.2692426 -1.3364608 0.52887378 1162.1022 + 1900 2.0618126 -3.2264372 -1.162807 0.93455596 1155.8306 + 2000 1.894614 -3.3964158 -1.4932323 0.69021871 1125.7713 +Loop time of 0.950695 on 1 procs for 2000 steps with 400 atoms + +Performance: 363523.513 tau/day, 2103.724 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.72638 | 0.72638 | 0.72638 | 0.0 | 76.40 +Neigh | 0.015026 | 0.015026 | 0.015026 | 0.0 | 1.58 +Comm | 0.015169 | 0.015169 | 0.015169 | 0.0 | 1.60 +Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 +Modify | 0.18921 | 0.18921 | 0.18921 | 0.0 | 19.90 +Other | | 0.004463 | | | 0.47 + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 247 ave 247 max 247 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3021 ave 3021 max 3021 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3021 +Ave neighs/atom = 7.5525 +Neighbor list builds = 137 +Dangerous builds = 80 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Per MPI rank memory allocation (min/avg/max) = 4.763 | 4.763 | 4.763 Mbytes +Step c_rot E_pair TotEng Press Volume + 2000 1.894614 -3.3964158 -1.4932323 0.69021871 1125.7713 + 2100 1.8880098 -3.3875135 -1.4857102 0.21017294 1125.7713 + 2200 1.9098636 -3.4103342 -1.5286928 0.58806422 1125.7713 + 2300 1.9069018 -3.4099451 -1.6100279 0.63472569 1125.7713 + 2400 1.9773111 -3.4856999 -1.5268537 0.68904663 1125.7713 + 2500 2.0027582 -3.5144592 -1.4900208 0.59925433 1125.7713 + 2600 1.9616623 -3.4744355 -1.5230915 0.26873349 1125.7713 + 2700 1.8601168 -3.3625754 -1.4872109 0.68399005 1125.7713 + 2800 1.8194253 -3.319084 -1.5148077 0.62537226 1125.7713 + 2900 1.8465082 -3.3451652 -1.5508026 0.60163613 1125.7713 + 3000 1.8894551 -3.3918005 -1.5180435 0.61243969 1125.7713 + 3100 1.866554 -3.3662479 -1.5275331 0.54334005 1125.7713 + 3200 1.8233715 -3.3204693 -1.5180055 0.82717864 1125.7713 + 3300 1.7945158 -3.2898507 -1.4976351 0.56745564 1125.7713 + 3400 1.8242025 -3.3242538 -1.5070312 1.0550995 1125.7713 + 3500 1.860405 -3.3595757 -1.5138968 0.56959347 1125.7713 + 3600 1.76951 -3.2635375 -1.5302852 0.47091998 1125.7713 + 3700 1.7874111 -3.2838743 -1.4858244 0.74507678 1125.7713 + 3800 1.8084002 -3.3081089 -1.5294313 0.63717641 1125.7713 + 3900 1.9201118 -3.4261733 -1.4874713 0.4111663 1125.7713 + 4000 1.9130445 -3.4170846 -1.49357 0.35783848 1125.7713 +Loop time of 1.05944 on 1 procs for 2000 steps with 400 atoms + +Performance: 326208.857 tau/day, 1887.783 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.91753 | 0.91753 | 0.91753 | 0.0 | 86.60 +Neigh | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 0.68 +Comm | 0.016155 | 0.016155 | 0.016155 | 0.0 | 1.52 +Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.04 +Modify | 0.11222 | 0.11222 | 0.11222 | 0.0 | 10.59 +Other | | 0.005868 | | | 0.55 + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 243 ave 243 max 243 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3073 ave 3073 max 3073 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3073 +Ave neighs/atom = 7.6825 +Neighbor list builds = 46 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/ellipse/log.27Nov18.ellipse.gayberne.g++.4 b/examples/ellipse/log.27Nov18.ellipse.gayberne.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..e15ce8474fd7cc24e321ea552dcb9dc18f3f53ff --- /dev/null +++ b/examples/ellipse/log.27Nov18.ellipse.gayberne.g++.4 @@ -0,0 +1,192 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# GayBerne ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + Time spent = 0.000466347 secs + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra/dof ${dof} +compute_modify rot extra/dof 357 + +velocity all create 2.4 87287 loop geom + +pair_style gayberne 1.0 3.0 1.0 4.0 +pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra/dof ${dof} +compute_modify 1_temp extra/dof 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.8 + ghost atom cutoff = 4.8 + binsize = 2.4, bins = 59 59 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gayberne, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.738 | 4.738 | 4.738 Mbytes +Step c_rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443419 0 1.8381003 0.035765442 20557.278 + 200 2.2768798 0 2.3992621 0.046544845 20618.928 + 300 1.8573086 0 1.9571389 0.04239709 18464.842 + 400 2.1707875 -0.00045989278 2.2870073 0.066725499 13701.839 + 500 1.9710982 -0.014545321 2.0486111 0.12205188 8490.5214 + 600 2.0818888 -0.21572832 1.8356955 0.22333255 4697.3035 + 700 2.1551458 -0.68175426 1.4003368 0.60385996 2541.157 + 800 1.8879651 -1.6357045 0.21794544 1.0826917 1444.4484 + 900 2.1993533 -3.0664068 -0.91036919 3.2142529 925.96691 + 1000 1.4285977 -4.3962037 -2.9651113 3.1830461 744.91324 + 1100 1.933074 -4.9398703 -3.0147256 1.4694937 715.30906 + 1200 2.0872875 -4.5711608 -2.4689861 1.4091154 757.68606 + 1300 1.8950043 -4.1568789 -2.2487345 0.19138859 846.69407 + 1400 2.1773467 -3.7905723 -1.6164698 0.55639059 930.77026 + 1500 1.934954 -3.5505876 -1.6187812 0.2572587 1020.2803 + 1600 2.083004 -3.2707357 -1.1794873 0.68661802 1088.5587 + 1700 1.9434093 -3.2434441 -1.3043926 0.72465775 1136.9866 + 1800 1.9731416 -3.2692426 -1.3364608 0.52887379 1162.1022 + 1900 2.0618126 -3.2264372 -1.162807 0.93455596 1155.8306 + 2000 1.894614 -3.3964158 -1.4932323 0.69021875 1125.7713 +Loop time of 0.349687 on 4 procs for 2000 steps with 400 atoms + +Performance: 988313.640 tau/day, 5719.408 timesteps/s +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.17051 | 0.19038 | 0.20513 | 3.1 | 54.44 +Neigh | 0.0039656 | 0.0043136 | 0.0049045 | 0.6 | 1.23 +Comm | 0.054327 | 0.071206 | 0.087044 | 4.9 | 20.36 +Output | 0.00043106 | 0.00062788 | 0.0012097 | 0.0 | 0.18 +Modify | 0.072846 | 0.077488 | 0.081302 | 1.2 | 22.16 +Other | | 0.005673 | | | 1.62 + +Nlocal: 100 ave 112 max 84 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 146.75 ave 156 max 137 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 755.25 ave 889 max 589 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 3021 +Ave neighs/atom = 7.5525 +Neighbor list builds = 137 +Dangerous builds = 80 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Per MPI rank memory allocation (min/avg/max) = 4.74 | 4.74 | 4.74 Mbytes +Step c_rot E_pair TotEng Press Volume + 2000 1.894614 -3.3964158 -1.4932323 0.69021875 1125.7713 + 2100 1.8880098 -3.3875135 -1.4857102 0.21017294 1125.7713 + 2200 1.9098636 -3.4103342 -1.5286928 0.58806421 1125.7713 + 2300 1.9069019 -3.4099452 -1.610028 0.63472573 1125.7713 + 2400 1.9773106 -3.4856993 -1.5268537 0.68904883 1125.7713 + 2500 2.0027578 -3.5144588 -1.4900205 0.59925475 1125.7713 + 2600 1.9616631 -3.4744364 -1.5230915 0.26873516 1125.7713 + 2700 1.8601136 -3.362572 -1.487211 0.68399725 1125.7713 + 2800 1.8194391 -3.3190986 -1.5148092 0.62533318 1125.7713 + 2900 1.846505 -3.3451617 -1.5508267 0.60156074 1125.7713 + 3000 1.8894747 -3.3918215 -1.5180241 0.61210219 1125.7713 + 3100 1.866832 -3.3665537 -1.5276291 0.54222093 1125.7713 + 3200 1.8233362 -3.320323 -1.5177672 0.82891257 1125.7713 + 3300 1.7946952 -3.2899252 -1.4974666 0.56782835 1125.7713 + 3400 1.8283468 -3.3286169 -1.5065958 1.0370934 1125.7713 + 3500 1.8538134 -3.3526037 -1.5116661 0.58945341 1125.7713 + 3600 1.7851382 -3.2811082 -1.5306837 0.462114 1125.7713 + 3700 1.7664573 -3.2622701 -1.4774432 0.86540402 1125.7713 + 3800 1.8574677 -3.3592552 -1.5196884 0.45146881 1125.7713 + 3900 1.9139087 -3.4196718 -1.5054647 0.79636137 1125.7713 + 4000 1.9081675 -3.4146407 -1.5285325 0.69377107 1125.7713 +Loop time of 0.379139 on 4 procs for 2000 steps with 400 atoms + +Performance: 911539.742 tau/day, 5275.114 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20177 | 0.23758 | 0.28816 | 7.4 | 62.66 +Neigh | 0.0015984 | 0.001946 | 0.0022459 | 0.6 | 0.51 +Comm | 0.046169 | 0.093409 | 0.13456 | 11.9 | 24.64 +Output | 0.00048614 | 0.00087821 | 0.0016096 | 0.0 | 0.23 +Modify | 0.02563 | 0.029633 | 0.034698 | 2.0 | 7.82 +Other | | 0.01569 | | | 4.14 + +Nlocal: 100 ave 117 max 87 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 152.5 ave 169 max 131 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Neighs: 771.25 ave 988 max 612 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 3085 +Ave neighs/atom = 7.7125 +Neighbor list builds = 45 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/ellipse/log.27Nov18.ellipse.resquared.g++.1 b/examples/ellipse/log.27Nov18.ellipse.resquared.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..be1a7112187bb41eedb8fc8fbd8678fadf05507c --- /dev/null +++ b/examples/ellipse/log.27Nov18.ellipse.resquared.g++.1 @@ -0,0 +1,189 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# RESquared ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + Time spent = 0.000540733 secs + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra/dof ${dof} +compute_modify rot extra/dof 357 + +velocity all create 2.4 87287 loop geom + +pair_style resquared 4.0 +pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra/dof ${dof} +compute_modify 1_temp extra/dof 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.8 + ghost atom cutoff = 4.8 + binsize = 2.4, bins = 59 59 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair resquared, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.752 | 4.752 | 4.752 Mbytes +Step c_rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443419 0 1.8381003 0.035765442 20557.278 + 200 2.2768798 0 2.3992621 0.046544845 20618.928 + 300 1.8573086 0 1.9571389 0.04239709 18464.842 + 400 2.1706741 -2.5275641e-05 2.2873225 0.066771565 13701.864 + 500 2.012561 0.0079467721 2.063898 0.10816504 8501.4958 + 600 2.1428003 0.083982458 2.2020759 0.3340759 4786.6892 + 700 2.0449292 0.17309565 2.1718849 0.78086274 2774.9262 + 800 1.9528849 0.31804014 2.2520272 1.8059473 1826.0933 + 900 1.6296095 0.24347613 1.8589813 1.7120274 1518.1139 + 1000 1.9349826 0.13913538 2.1125467 1.3044646 1519.7133 + 1100 2.1040629 0.11218748 2.2384236 1.0097965 1751.5229 + 1200 1.7801858 0.051922127 1.8564589 0.54836207 2198.0187 + 1300 2.3147158 0.049339841 2.390002 0.48871848 2754.4057 + 1400 1.754921 0.025804182 1.785499 0.28804529 3305.8359 + 1500 2.3701432 0.070771258 2.4523449 0.42290556 3531.1976 + 1600 1.7628065 0.054682596 1.830609 0.36138713 3319.2576 + 1700 2.2969598 0.130209 2.454872 0.73541699 2721.9102 + 1800 1.8253139 0.23039663 2.0810243 1.2065009 2155.7953 + 1900 2.017999 0.16257657 2.1664889 1.1654021 1815.9914 + 2000 1.973946 0.17086654 2.1754835 1.2957284 1669.0751 +Loop time of 1.62265 on 1 procs for 2000 steps with 400 atoms + +Performance: 212984.850 tau/day, 1232.551 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 86.57 +Neigh | 0.014643 | 0.014643 | 0.014643 | 0.0 | 0.90 +Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 0.72 +Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.03 +Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 11.55 +Other | | 0.003623 | | | 0.22 + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 213 ave 213 max 213 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1884 ave 1884 max 1884 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1884 +Ave neighs/atom = 4.71 +Neighbor list builds = 177 +Dangerous builds = 144 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Per MPI rank memory allocation (min/avg/max) = 4.754 | 4.754 | 4.754 Mbytes +Step c_rot E_pair TotEng Press Volume + 2000 1.973946 0.17086654 2.1754835 1.2957284 1669.0751 + 2100 2.0234333 0.11888043 2.165674 1.056689 1669.0751 + 2200 1.9652317 0.18018588 2.1288332 1.3191509 1669.0751 + 2300 1.9982484 0.1453846 2.1438911 1.2670661 1669.0751 + 2400 1.9752559 0.16967804 2.1177286 1.3037679 1669.0751 + 2500 1.978203 0.16642164 2.1631435 1.2908362 1669.0751 + 2600 1.9587508 0.18695272 2.1506896 1.3513902 1669.0751 + 2700 1.9654455 0.17997217 2.1247901 1.3360491 1669.0751 + 2800 1.9870267 0.15716583 2.1207709 1.2045103 1669.0751 + 2900 1.923066 0.22448724 2.1353571 1.4964299 1669.0751 + 3000 2.0042113 0.13903206 2.1149788 1.2100652 1669.0751 + 3100 1.9543697 0.19149442 2.0984704 1.3409703 1669.0751 + 3200 1.9991114 0.14441985 2.1292353 1.175647 1669.0751 + 3300 1.9629782 0.18246606 2.1463675 1.3162684 1669.0751 + 3400 1.9403528 0.2063029 2.1687044 1.4952816 1669.0751 + 3500 1.9887416 0.15531264 2.1485278 1.2530419 1669.0751 + 3600 1.9732723 0.1717156 2.1755741 1.2958545 1669.0751 + 3700 2.0072829 0.13576753 2.1212377 1.1421359 1669.0751 + 3800 1.9581273 0.18762532 2.1743415 1.3711091 1669.0751 + 3900 1.9761639 0.16862987 2.1429576 1.3036491 1669.0751 + 4000 1.9615823 0.18390729 2.12447 1.4179639 1669.0751 +Loop time of 2.70201 on 1 procs for 2000 steps with 400 atoms + +Performance: 127904.684 tau/day, 740.189 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.563 | 2.563 | 2.563 | 0.0 | 94.85 +Neigh | 0.0056589 | 0.0056589 | 0.0056589 | 0.0 | 0.21 +Comm | 0.014635 | 0.014635 | 0.014635 | 0.0 | 0.54 +Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.02 +Modify | 0.11246 | 0.11246 | 0.11246 | 0.0 | 4.16 +Other | | 0.00584 | | | 0.22 + +Nlocal: 400 ave 400 max 400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 206 ave 206 max 206 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1872 ave 1872 max 1872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1872 +Ave neighs/atom = 4.68 +Neighbor list builds = 50 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/ellipse/log.27Nov18.ellipse.resquared.g++.4 b/examples/ellipse/log.27Nov18.ellipse.resquared.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..c32aa28653708b97fcd73a4465fce0af1dc9bb5c --- /dev/null +++ b/examples/ellipse/log.27Nov18.ellipse.resquared.g++.4 @@ -0,0 +1,189 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# RESquared ellipsoids in LJ background fluid + +units lj +atom_style ellipsoid +dimension 2 + +lattice sq 0.02 +Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 +region box block 0 20 0 20 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 400 atoms + Time spent = 0.00047946 secs + +set group all type/fraction 2 0.1 95392 + 45 settings made for type/fraction +set type 1 mass 1.0 + 355 settings made for mass +set type 2 mass 1.5 + 45 settings made for mass +set type 1 shape 1 1 1 + 355 settings made for shape +set type 2 shape 3 1 1 + 45 settings made for shape +set group all quat/random 18238 + 400 settings made for quat/random + +compute rot all temp/asphere +group spheroid type 1 +355 atoms in group spheroid +variable dof equal count(spheroid)+2 +compute_modify rot extra/dof ${dof} +compute_modify rot extra/dof 357 + +velocity all create 2.4 87287 loop geom + +pair_style resquared 4.0 +pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 +pair_coeff 1 2 3.0 1 1 1 1 0 0 0 +pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 + +neighbor 0.8 bin + +thermo_style custom step c_rot epair etotal press vol +thermo 100 + +timestep 0.002 + +compute q all property/atom quatw quati quatj quatk + +#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] + +#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 + +#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 +#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 + +fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 +fix 2 all enforce2d + +compute_modify 1_temp extra/dof ${dof} +compute_modify 1_temp extra/dof 357 + +# equilibrate to shrink box around dilute system + +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.8 + ghost atom cutoff = 4.8 + binsize = 2.4, bins = 59 59 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair resquared, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.738 | 4.738 | 4.738 Mbytes +Step c_rot E_pair TotEng Press Volume + 0 2.2718861 0 2.394 0.04788 20000 + 100 1.7443419 0 1.8381003 0.035765442 20557.278 + 200 2.2768798 0 2.3992621 0.046544845 20618.928 + 300 1.8573086 0 1.9571389 0.04239709 18464.842 + 400 2.1706741 -2.5275641e-05 2.2873225 0.066771565 13701.864 + 500 2.012561 0.0079467721 2.063898 0.10816504 8501.4958 + 600 2.1428003 0.083982458 2.2020759 0.3340759 4786.6892 + 700 2.0449292 0.17309565 2.1718849 0.78086274 2774.9262 + 800 1.9528849 0.31804014 2.2520272 1.8059473 1826.0933 + 900 1.6296095 0.24347613 1.8589813 1.7120274 1518.1139 + 1000 1.9349826 0.13913538 2.1125467 1.3044646 1519.7133 + 1100 2.1040629 0.11218748 2.2384236 1.0097965 1751.5229 + 1200 1.7801858 0.051922127 1.8564589 0.54836207 2198.0187 + 1300 2.3147158 0.049339841 2.390002 0.48871848 2754.4057 + 1400 1.754921 0.025804182 1.785499 0.28804529 3305.8359 + 1500 2.3701432 0.070771258 2.4523449 0.42290556 3531.1976 + 1600 1.7628065 0.054682596 1.830609 0.36138713 3319.2576 + 1700 2.2969598 0.130209 2.454872 0.73541699 2721.9102 + 1800 1.8253139 0.23039663 2.0810243 1.2065009 2155.7953 + 1900 2.017999 0.16257657 2.1664889 1.1654021 1815.9914 + 2000 1.973946 0.17086654 2.1754835 1.2957284 1669.0751 +Loop time of 0.513811 on 4 procs for 2000 steps with 400 atoms + +Performance: 672620.799 tau/day, 3892.481 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.3553 | 0.36778 | 0.37737 | 1.4 | 71.58 +Neigh | 0.0039301 | 0.0040173 | 0.004127 | 0.1 | 0.78 +Comm | 0.056627 | 0.065564 | 0.076112 | 3.0 | 12.76 +Output | 0.00041318 | 0.00061768 | 0.0012202 | 0.0 | 0.12 +Modify | 0.070257 | 0.072503 | 0.074547 | 0.6 | 14.11 +Other | | 0.003331 | | | 0.65 + +Nlocal: 100 ave 108 max 96 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 123.5 ave 125 max 122 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 471 ave 518 max 433 min +Histogram: 1 0 1 0 0 1 0 0 0 1 + +Total # of neighbors = 1884 +Ave neighs/atom = 4.71 +Neighbor list builds = 177 +Dangerous builds = 144 + +# run dynamics on dense system + +unfix 1 +fix 1 all nve/asphere + +run 2000 +Per MPI rank memory allocation (min/avg/max) = 4.739 | 4.739 | 4.739 Mbytes +Step c_rot E_pair TotEng Press Volume + 2000 1.973946 0.17086654 2.1754835 1.2957284 1669.0751 + 2100 2.0234333 0.11888043 2.165674 1.056689 1669.0751 + 2200 1.9652317 0.18018588 2.1288332 1.3191509 1669.0751 + 2300 1.9982484 0.1453846 2.1438911 1.2670661 1669.0751 + 2400 1.9752559 0.16967804 2.1177286 1.303768 1669.0751 + 2500 1.978203 0.16642165 2.1631435 1.2908362 1669.0751 + 2600 1.9587508 0.18695271 2.1506896 1.3513902 1669.0751 + 2700 1.9654455 0.17997218 2.1247901 1.3360492 1669.0751 + 2800 1.9870267 0.15716584 2.1207709 1.2045104 1669.0751 + 2900 1.9230662 0.22448703 2.1353571 1.4964289 1669.0751 + 3000 2.0042113 0.13903204 2.1149787 1.210065 1669.0751 + 3100 1.9543694 0.19149467 2.0984705 1.3409714 1669.0751 + 3200 1.9991114 0.14441984 2.1292354 1.1756471 1669.0751 + 3300 1.9629781 0.18246618 2.1463676 1.3162687 1669.0751 + 3400 1.940353 0.20630269 2.1687038 1.4952819 1669.0751 + 3500 1.9887413 0.15531296 2.1485274 1.2530446 1669.0751 + 3600 1.9732704 0.17171758 2.1755757 1.295861 1669.0751 + 3700 2.0072863 0.13576402 2.1212392 1.1421254 1669.0751 + 3800 1.9581337 0.18761851 2.1743384 1.3710796 1669.0751 + 3900 1.9761519 0.16864273 2.142963 1.3037308 1669.0751 + 4000 1.9615865 0.18390288 2.1244667 1.4179575 1669.0751 +Loop time of 0.846017 on 4 procs for 2000 steps with 400 atoms + +Performance: 408502.313 tau/day, 2364.018 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.63647 | 0.67097 | 0.74711 | 5.4 | 79.31 +Neigh | 0.0015061 | 0.0015807 | 0.0017054 | 0.2 | 0.19 +Comm | 0.058258 | 0.1341 | 0.16808 | 12.1 | 15.85 +Output | 0.00045156 | 0.00077933 | 0.0016997 | 0.0 | 0.09 +Modify | 0.028721 | 0.029793 | 0.03152 | 0.6 | 3.52 +Other | | 0.0088 | | | 1.04 + +Nlocal: 100 ave 106 max 97 min +Histogram: 1 1 1 0 0 0 0 0 0 1 +Nghost: 114 ave 117 max 111 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 468 ave 528 max 431 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1872 +Ave neighs/atom = 4.68 +Neighbor list builds = 50 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1 b/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1 deleted file mode 100644 index ad23b08f43d463630cb2442b9f753c3d61eb1e3e..0000000000000000000000000000000000000000 --- a/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.1 +++ /dev/null @@ -1,185 +0,0 @@ -LAMMPS (5 Oct 2016) -# GayBerne ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set type 1 mass 1.0 - 355 settings made for mass -set type 2 mass 1.5 - 45 settings made for mass -set type 1 shape 1 1 1 - 355 settings made for shape -set type 2 shape 3 1 1 - 45 settings made for shape -set group all quat/random 18238 - 400 settings made for quat/random - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -compute q all property/atom quatw quati quatj quatk - -#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] - -#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 - -#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.8 - ghost atom cutoff = 4.8 - binsize = 2.4 -> bins = 59 59 3 -Memory usage per processor = 4.17878 Mbytes -Step c_rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1709732 -0.00046172705 2.2872012 0.066791266 13689.473 - 500 1.9712384 -0.014365021 2.0484832 0.12263116 8475.3548 - 600 2.0811163 -0.21654179 1.8340664 0.22433913 4685.3955 - 700 2.1578657 -0.68696192 1.3974517 0.60188995 2533.8873 - 800 1.8843124 -1.6343111 0.2143696 1.105687 1440.5961 - 900 2.1968489 -3.0749104 -0.92393949 3.2168763 924.62895 - 1000 1.4196808 -4.3944118 -2.972349 3.1895485 744.95136 - 1100 1.9354395 -4.9265904 -2.9959864 1.5434922 715.87574 - 1200 2.1063417 -4.5664569 -2.4467911 1.2012289 760.07454 - 1300 1.859493 -4.1043918 -2.2530918 0.35847277 846.54577 - 1400 2.1430322 -3.7414541 -1.6163368 0.7461639 928.96639 - 1500 1.9056885 -3.5118131 -1.5910333 0.35347839 1021.0387 - 1600 2.1297675 -3.2577617 -1.119554 0.73265236 1087.6271 - 1700 1.9341135 -3.2121534 -1.2832848 0.46406018 1140.8473 - 1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051 - 1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372 - 2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026 -Loop time of 1.01022 on 1 procs for 2000 steps with 400 atoms - -Performance: 342102.068 tau/day, 1979.757 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.80465 | 0.80465 | 0.80465 | 0.0 | 79.65 -Neigh | 0.014326 | 0.014326 | 0.014326 | 0.0 | 1.42 -Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.11 -Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.03 -Modify | 0.17561 | 0.17561 | 0.17561 | 0.0 | 17.38 -Other | | 0.004126 | | | 0.41 - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 249 ave 249 max 249 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3031 ave 3031 max 3031 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3031 -Ave neighs/atom = 7.5775 -Neighbor list builds = 140 -Dangerous builds = 80 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 4.18892 Mbytes -Step c_rot E_pair TotEng Press Volume - 2000 1.9791754 -3.3850065 -1.3653244 0.88473341 1121.7026 - 2100 2.0067383 -3.4164295 -1.402453 0.63163512 1121.7026 - 2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026 - 2300 2.0418707 -3.4552616 -1.4277716 0.58834236 1121.7026 - 2400 2.0126621 -3.424202 -1.3839096 0.80723942 1121.7026 - 2500 1.9403964 -3.3489489 -1.3995215 0.79492719 1121.7026 - 2600 2.0459304 -3.4600931 -1.4229608 0.69699402 1121.7026 - 2700 2.0032293 -3.4126492 -1.429784 0.44210814 1121.7026 - 2800 1.9367905 -3.345688 -1.4171068 0.6872734 1121.7026 - 2900 1.9870908 -3.3983385 -1.4218501 0.42402247 1121.7026 - 3000 1.9654849 -3.3767671 -1.3835149 0.6611643 1121.7026 - 3100 1.9308462 -3.3343018 -1.3895992 0.45213534 1121.7026 - 3200 1.8924656 -3.2956948 -1.4157919 0.56524685 1121.7026 - 3300 1.8802888 -3.2822198 -1.4071878 0.86030365 1121.7026 - 3400 1.8847013 -3.2852796 -1.4162404 0.91660541 1121.7026 - 3500 1.9290452 -3.3332356 -1.3889879 0.70770119 1121.7026 - 3600 1.9223314 -3.32413 -1.3896278 0.56763748 1121.7026 - 3700 1.9185132 -3.3197222 -1.3913701 0.66889312 1121.7026 - 3800 1.877321 -3.2796045 -1.4050964 0.67335591 1121.7026 - 3900 1.9250447 -3.3313033 -1.3872185 0.64573122 1121.7026 - 4000 1.8574113 -3.2592142 -1.3807543 0.46117918 1121.7026 -Loop time of 1.13656 on 1 procs for 2000 steps with 400 atoms - -Performance: 304074.636 tau/day, 1759.691 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.0076 | 1.0076 | 1.0076 | 0.0 | 88.65 -Neigh | 0.0065663 | 0.0065663 | 0.0065663 | 0.0 | 0.58 -Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 1.02 -Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.03 -Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 9.21 -Other | | 0.00581 | | | 0.51 - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 219 ave 219 max 219 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3046 ave 3046 max 3046 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3046 -Ave neighs/atom = 7.615 -Neighbor list builds = 47 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:02 diff --git a/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4 b/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4 deleted file mode 100644 index 7217a863d31f13b58909eef8f4b04ded0eef134d..0000000000000000000000000000000000000000 --- a/examples/ellipse/log.5Oct16.ellipse.gayberne.g++.4 +++ /dev/null @@ -1,185 +0,0 @@ -LAMMPS (5 Oct 2016) -# GayBerne ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set type 1 mass 1.0 - 355 settings made for mass -set type 2 mass 1.5 - 45 settings made for mass -set type 1 shape 1 1 1 - 355 settings made for shape -set type 2 shape 3 1 1 - 45 settings made for shape -set group all quat/random 18238 - 400 settings made for quat/random - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -pair_style gayberne 1.0 3.0 1.0 4.0 -pair_coeff 1 1 3.0 1.0 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1.0 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1.0 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -compute q all property/atom quatw quati quatj quatk - -#dump 1 all custom 100 dump.ellipse.gayberne # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] - -#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 - -#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.8 - ghost atom cutoff = 4.8 - binsize = 2.4 -> bins = 59 59 3 -Memory usage per processor = 4.16784 Mbytes -Step c_rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1709732 -0.00046172705 2.2872012 0.066791266 13689.473 - 500 1.9712384 -0.014365021 2.0484832 0.12263116 8475.3548 - 600 2.0811163 -0.21654179 1.8340664 0.22433913 4685.3955 - 700 2.1578657 -0.68696192 1.3974517 0.60188995 2533.8873 - 800 1.8843124 -1.6343111 0.2143696 1.105687 1440.5961 - 900 2.1968489 -3.0749104 -0.92393949 3.2168763 924.62895 - 1000 1.4196808 -4.3944118 -2.972349 3.1895485 744.95136 - 1100 1.9354395 -4.9265904 -2.9959864 1.5434922 715.87574 - 1200 2.1063417 -4.5664569 -2.4467911 1.2012289 760.07454 - 1300 1.859493 -4.1043918 -2.2530918 0.35847277 846.54577 - 1400 2.1430322 -3.7414541 -1.6163368 0.7461639 928.96639 - 1500 1.9056885 -3.5118131 -1.5910333 0.35347839 1021.0387 - 1600 2.1297675 -3.2577617 -1.119554 0.73265236 1087.6271 - 1700 1.9341135 -3.2121534 -1.2832848 0.46406018 1140.8473 - 1800 2.0861201 -3.2382735 -1.1460071 0.6058924 1161.1051 - 1900 1.9976529 -3.2494581 -1.2698889 0.69257341 1151.4372 - 2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026 -Loop time of 0.348825 on 4 procs for 2000 steps with 400 atoms - -Performance: 990754.062 tau/day, 5733.530 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.18317 | 0.20567 | 0.22597 | 3.3 | 58.96 -Neigh | 0.0036285 | 0.0038322 | 0.0039773 | 0.2 | 1.10 -Comm | 0.043543 | 0.06339 | 0.085499 | 5.9 | 18.17 -Output | 0.00044894 | 0.00046825 | 0.00051665 | 0.1 | 0.13 -Modify | 0.069605 | 0.070677 | 0.071795 | 0.3 | 20.26 -Other | | 0.004791 | | | 1.37 - -Nlocal: 100 ave 113 max 85 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Nghost: 149.75 ave 160 max 141 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 757.75 ave 885 max 592 min -Histogram: 1 0 0 1 0 0 0 0 1 1 - -Total # of neighbors = 3031 -Ave neighs/atom = 7.5775 -Neighbor list builds = 140 -Dangerous builds = 80 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 4.16867 Mbytes -Step c_rot E_pair TotEng Press Volume - 2000 1.9791754 -3.3850065 -1.3653244 0.88473343 1121.7026 - 2100 2.0067383 -3.4164295 -1.402453 0.63163513 1121.7026 - 2200 2.0298976 -3.4415998 -1.4231421 0.91861985 1121.7026 - 2300 2.0418708 -3.4552617 -1.4277716 0.58834191 1121.7026 - 2400 2.0126625 -3.4242024 -1.3839097 0.80723766 1121.7026 - 2500 1.9403968 -3.3489494 -1.3995212 0.79492647 1121.7026 - 2600 2.0459318 -3.4600945 -1.4229599 0.69698729 1121.7026 - 2700 2.0032338 -3.4126541 -1.4297892 0.44208354 1121.7026 - 2800 1.9367789 -3.3456765 -1.4171038 0.6873665 1121.7026 - 2900 1.9870979 -3.3983434 -1.4218523 0.42398659 1121.7026 - 3000 1.965491 -3.376773 -1.3835208 0.66112051 1121.7026 - 3100 1.9307633 -3.3342121 -1.3895745 0.45224657 1121.7026 - 3200 1.8918453 -3.2949278 -1.4157216 0.56825582 1121.7026 - 3300 1.8824584 -3.2844031 -1.4066487 0.85795659 1121.7026 - 3400 1.8871451 -3.2878452 -1.4156691 0.91410213 1121.7026 - 3500 1.9297625 -3.3340904 -1.3901995 0.6754809 1121.7026 - 3600 1.8994197 -3.3009141 -1.3964162 0.58676937 1121.7026 - 3700 1.9181765 -3.3204193 -1.3956433 0.54632736 1121.7026 - 3800 1.9278078 -3.3300748 -1.3999307 0.48904879 1121.7026 - 3900 1.888321 -3.2896024 -1.3848249 0.49521159 1121.7026 - 4000 1.8372182 -3.2347372 -1.4091759 0.61895915 1121.7026 -Loop time of 0.380732 on 4 procs for 2000 steps with 400 atoms - -Performance: 907726.114 tau/day, 5253.045 timesteps/s -98.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24119 | 0.25802 | 0.28318 | 3.0 | 67.77 -Neigh | 0.001538 | 0.0017161 | 0.0018811 | 0.3 | 0.45 -Comm | 0.055332 | 0.081399 | 0.098741 | 5.6 | 21.38 -Output | 0.0005157 | 0.00053984 | 0.00058794 | 0.1 | 0.14 -Modify | 0.026189 | 0.027282 | 0.029091 | 0.7 | 7.17 -Other | | 0.01177 | | | 3.09 - -Nlocal: 100 ave 106 max 92 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 148 ave 152 max 145 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Neighs: 760.25 ave 815 max 713 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 3041 -Ave neighs/atom = 7.6025 -Neighbor list builds = 46 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:00 diff --git a/examples/ellipse/log.5Oct16.ellipse.resquared.g++.1 b/examples/ellipse/log.5Oct16.ellipse.resquared.g++.1 deleted file mode 100644 index 51028b326e1ef9ef96f79cb4c9571355edaf36a7..0000000000000000000000000000000000000000 --- a/examples/ellipse/log.5Oct16.ellipse.resquared.g++.1 +++ /dev/null @@ -1,182 +0,0 @@ -LAMMPS (5 Oct 2016) -# RESquared ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set type 1 mass 1.0 - 355 settings made for mass -set type 2 mass 1.5 - 45 settings made for mass -set type 1 shape 1 1 1 - 355 settings made for shape -set type 2 shape 3 1 1 - 45 settings made for shape -set group all quat/random 18238 - 400 settings made for quat/random - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -pair_style resquared 4.0 -pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -compute q all property/atom quatw quati quatj quatk - -#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] - -#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 - -#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.8 - ghost atom cutoff = 4.8 - binsize = 2.4 -> bins = 59 59 3 -Memory usage per processor = 4.17878 Mbytes -Step c_rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1708593 -2.5387568e-05 2.2875176 0.066837565 13689.499 - 500 2.012121 0.0083622744 2.0637959 0.10893231 8486.4241 - 600 2.1416108 0.08602656 2.2040317 0.34087235 4775.2723 - 700 2.0419962 0.17405962 2.1702488 0.78836378 2768.5757 - 800 1.9520613 0.31921669 2.2528751 1.813059 1823.5943 - 900 1.6291778 0.2415422 1.8569794 1.7008233 1518.2585 - 1000 1.9412761 0.13859576 2.1184352 1.3019342 1521.7058 - 1100 2.1016581 0.10912963 2.2356017 0.99454361 1756.0608 - 1200 1.7849978 0.049963029 1.8591867 0.54025938 2204.358 - 1300 2.3125867 0.046557089 2.3849986 0.47599584 2761.2014 - 1400 1.757077 0.026326047 1.7889269 0.28604209 3309.8144 - 1500 2.392565 0.048563131 2.4533846 0.37917665 3530.6855 - 1600 1.7590832 0.050490264 1.8168201 0.33612171 3313.4472 - 1700 2.252414 0.17372984 2.4394491 0.85851343 2716.0401 - 1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099 - 1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221 - 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 -Loop time of 1.69003 on 1 procs for 2000 steps with 400 atoms - -Performance: 204492.823 tau/day, 1183.408 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4827 | 1.4827 | 1.4827 | 0.0 | 87.73 -Neigh | 0.014216 | 0.014216 | 0.014216 | 0.0 | 0.84 -Comm | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 0.50 -Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.02 -Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 10.69 -Other | | 0.003745 | | | 0.22 - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 216 ave 216 max 216 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1929 ave 1929 max 1929 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1929 -Ave neighs/atom = 4.8225 -Neighbor list builds = 177 -Dangerous builds = 146 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 4.18079 Mbytes -Step c_rot E_pair TotEng Press Volume - 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 - 2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587 - 2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587 - 2300 1.9577019 0.18791066 2.1531422 1.3478385 1654.9587 - 2400 2.0271146 0.11480565 2.1721336 1.0619428 1654.9587 - 2500 1.9894838 0.1544598 2.1329407 1.2325572 1654.9587 - 2600 1.998697 0.14468753 2.1485209 1.1903357 1654.9587 - 2700 1.9608664 0.18459944 2.1483889 1.3461095 1654.9587 - 2800 2.005755 0.13729992 2.1214078 1.1596182 1654.9587 - 2900 1.9080687 0.24019772 2.1661723 1.5974752 1654.9587 - 3000 1.9606374 0.18480425 2.1301691 1.3280548 1654.9587 - 3100 1.9824235 0.16187644 2.1284432 1.2590072 1654.9587 - 3200 1.9389485 0.20774117 2.106322 1.4587341 1654.9587 - 3300 1.9849309 0.15929459 2.1301897 1.2415172 1654.9587 - 3400 1.9596863 0.18578944 2.1215072 1.3738214 1654.9587 - 3500 1.9671171 0.17804546 2.0934254 1.3147204 1654.9587 - 3600 1.9702641 0.17471582 2.1569255 1.3331099 1654.9587 - 3700 1.9103961 0.23792935 2.1305401 1.5832203 1654.9587 - 3800 1.9129619 0.23512654 2.1445946 1.5657403 1654.9587 - 3900 1.9868018 0.15725404 2.1658135 1.2582197 1654.9587 - 4000 2.0058784 0.13726837 2.1534352 1.1351359 1654.9587 -Loop time of 2.86686 on 1 procs for 2000 steps with 400 atoms - -Performance: 120550.133 tau/day, 697.628 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.7349 | 2.7349 | 2.7349 | 0.0 | 95.40 -Neigh | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.18 -Comm | 0.011207 | 0.011207 | 0.011207 | 0.0 | 0.39 -Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.01 -Modify | 0.10925 | 0.10925 | 0.10925 | 0.0 | 3.81 -Other | | 0.005949 | | | 0.21 - -Nlocal: 400 ave 400 max 400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 204 ave 204 max 204 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1857 ave 1857 max 1857 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1857 -Ave neighs/atom = 4.6425 -Neighbor list builds = 48 -Dangerous builds = 0 -Total wall time: 0:00:04 diff --git a/examples/ellipse/log.5Oct16.ellipse.resquared.g++.4 b/examples/ellipse/log.5Oct16.ellipse.resquared.g++.4 deleted file mode 100644 index fa93b41fa3143c92d56d264cc0438aae5fb242bd..0000000000000000000000000000000000000000 --- a/examples/ellipse/log.5Oct16.ellipse.resquared.g++.4 +++ /dev/null @@ -1,182 +0,0 @@ -LAMMPS (5 Oct 2016) -# RESquared ellipsoids in LJ background fluid - -units lj -atom_style ellipsoid -dimension 2 - -lattice sq 0.02 -Lattice spacing in x,y,z = 7.07107 7.07107 7.07107 -region box block 0 20 0 20 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -3.53553) to (141.421 141.421 3.53553) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 400 atoms - -set group all type/fraction 2 0.1 95392 - 45 settings made for type/fraction -set type 1 mass 1.0 - 355 settings made for mass -set type 2 mass 1.5 - 45 settings made for mass -set type 1 shape 1 1 1 - 355 settings made for shape -set type 2 shape 3 1 1 - 45 settings made for shape -set group all quat/random 18238 - 400 settings made for quat/random - -compute rot all temp/asphere -group spheroid type 1 -355 atoms in group spheroid -variable dof equal count(spheroid)+2 -compute_modify rot extra ${dof} -compute_modify rot extra 357 - -velocity all create 2.4 87287 loop geom - -pair_style resquared 4.0 -pair_coeff 1 1 3.0 1 1 1 1 1 1 1 2.5 -pair_coeff 1 2 3.0 1 1 1 1 0 0 0 -pair_coeff 2 2 1.0 1 1 1 0.2 0 0 0 - -neighbor 0.8 bin - -thermo_style custom step c_rot epair etotal press vol -thermo 100 - -timestep 0.002 - -compute q all property/atom quatw quati quatj quatk - -#dump 1 all custom 100 dump.ellipse.resquared # id type x y z c_q[1] c_q[2] c_q[3] c_q[4] - -#dump 2 all image 100 image.*.jpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 2 pad 4 adiam 1 1.0 adiam 2 2.0 - -#dump 3 all movie 100 movie.mpg type type # zoom 1.6 center d 0.5 0.5 0.5 -#dump_modify 3 pad 4 adiam 1 1.0 adiam 2 2.0 - -fix 1 all npt/asphere temp 2.0 2.0 0.1 iso 0.0 1.0 1.0 mtk no pchain 0 tchain 1 -fix 2 all enforce2d - -compute_modify 1_temp extra ${dof} -compute_modify 1_temp extra 357 - -# equilibrate to shrink box around dilute system - -run 2000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 4.8 - ghost atom cutoff = 4.8 - binsize = 2.4 -> bins = 59 59 3 -Memory usage per processor = 4.16784 Mbytes -Step c_rot E_pair TotEng Press Volume - 0 2.2718861 0 2.394 0.04788 20000 - 100 1.7443002 0 1.8380563 0.03576216 20558.672 - 200 2.2770454 0 2.3994366 0.046545139 20620.298 - 300 1.8573283 0 1.9571597 0.04240689 18460.771 - 400 2.1708593 -2.5387568e-05 2.2875176 0.066837565 13689.499 - 500 2.012121 0.0083622744 2.0637959 0.10893231 8486.4241 - 600 2.1416108 0.08602656 2.2040317 0.34087235 4775.2723 - 700 2.0419962 0.17405962 2.1702488 0.78836378 2768.5757 - 800 1.9520613 0.31921669 2.2528751 1.813059 1823.5943 - 900 1.6291778 0.2415422 1.8569794 1.7008233 1518.2585 - 1000 1.9412761 0.13859576 2.1184352 1.3019342 1521.7058 - 1100 2.1016581 0.10912963 2.2356017 0.99454361 1756.0608 - 1200 1.7849978 0.049963029 1.8591867 0.54025938 2204.358 - 1300 2.3125867 0.046557089 2.3849986 0.47599584 2761.2014 - 1400 1.757077 0.026326047 1.7889269 0.28604209 3309.8144 - 1500 2.392565 0.048563131 2.4533846 0.37917665 3530.6855 - 1600 1.7590832 0.050490264 1.8168201 0.33612171 3313.4472 - 1700 2.252414 0.17372984 2.4394491 0.85851343 2716.0401 - 1800 1.7966767 0.28338104 2.0779465 1.4326114 2152.4099 - 1900 1.9682759 0.2168566 2.1183362 1.3383729 1806.7221 - 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 -Loop time of 0.529177 on 4 procs for 2000 steps with 400 atoms - -Performance: 653089.670 tau/day, 3779.454 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.36797 | 0.3809 | 0.38796 | 1.2 | 71.98 -Neigh | 0.0037003 | 0.0038002 | 0.0038807 | 0.1 | 0.72 -Comm | 0.057266 | 0.063631 | 0.076821 | 3.1 | 12.02 -Output | 0.00050998 | 0.00052881 | 0.00056648 | 0.1 | 0.10 -Modify | 0.075577 | 0.076514 | 0.078309 | 0.4 | 14.46 -Other | | 0.0038 | | | 0.72 - -Nlocal: 100 ave 108 max 95 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Nghost: 125.75 ave 128 max 123 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 482.25 ave 535 max 442 min -Histogram: 1 1 0 0 0 1 0 0 0 1 - -Total # of neighbors = 1929 -Ave neighs/atom = 4.8225 -Neighbor list builds = 177 -Dangerous builds = 146 - -# run dynamics on dense system - -unfix 1 -fix 1 all nve/asphere - -run 2000 -Memory usage per processor = 4.16867 Mbytes -Step c_rot E_pair TotEng Press Volume - 2000 1.9694503 0.17559901 2.14777 1.3281701 1654.9587 - 2100 1.978918 0.16562152 2.1632874 1.3092233 1654.9587 - 2200 1.9820406 0.16230289 2.1750657 1.2612976 1654.9587 - 2300 1.9577019 0.18791066 2.1531422 1.3478385 1654.9587 - 2400 2.0271146 0.11480565 2.1721336 1.0619428 1654.9587 - 2500 1.9894838 0.1544598 2.1329407 1.2325572 1654.9587 - 2600 1.998697 0.14468753 2.1485209 1.1903357 1654.9587 - 2700 1.9608664 0.18459944 2.1483889 1.3461096 1654.9587 - 2800 2.005755 0.13729992 2.1214078 1.1596183 1654.9587 - 2900 1.9080687 0.24019772 2.1661723 1.5974752 1654.9587 - 3000 1.9606373 0.18480426 2.1301691 1.3280548 1654.9587 - 3100 1.9824235 0.16187647 2.1284433 1.2590074 1654.9587 - 3200 1.9389485 0.20774113 2.1063219 1.4587339 1654.9587 - 3300 1.984931 0.15929453 2.1301897 1.2415169 1654.9587 - 3400 1.9596864 0.18578934 2.1215072 1.3738204 1654.9587 - 3500 1.9671165 0.17804604 2.0934256 1.3147236 1654.9587 - 3600 1.9702644 0.17471548 2.156925 1.3331072 1654.9587 - 3700 1.9104013 0.2379238 2.1305421 1.5831938 1654.9587 - 3800 1.9129623 0.23512612 2.1445951 1.565741 1654.9587 - 3900 1.9868116 0.15724371 2.1658058 1.2581725 1654.9587 - 4000 2.0058633 0.13728433 2.1534403 1.1352037 1654.9587 -Loop time of 0.822603 on 4 procs for 2000 steps with 400 atoms - -Performance: 420129.522 tau/day, 2431.305 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.67029 | 0.69125 | 0.73659 | 3.2 | 84.03 -Neigh | 0.0013115 | 0.0014372 | 0.0016122 | 0.3 | 0.17 -Comm | 0.046684 | 0.092118 | 0.1133 | 9.0 | 11.20 -Output | 0.00053906 | 0.00055629 | 0.00059342 | 0.1 | 0.07 -Modify | 0.026623 | 0.027991 | 0.029785 | 0.8 | 3.40 -Other | | 0.009251 | | | 1.12 - -Nlocal: 100 ave 103 max 96 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 118 ave 122 max 115 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 464.25 ave 489 max 449 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 1857 -Ave neighs/atom = 4.6425 -Neighbor list builds = 48 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/flow/log.5Oct16.flow.couette.g++.1 b/examples/flow/log.27Nov18.flow.couette.g++.1 similarity index 80% rename from examples/flow/log.5Oct16.flow.couette.g++.1 rename to examples/flow/log.27Nov18.flow.couette.g++.1 index a9d3a9929f0b8afdb7988bc8769a57f356e17b3a..9045771f7cbf0a093a9950993ec776d112fd8000 100644 --- a/examples/flow/log.5Oct16.flow.couette.g++.1 +++ b/examples/flow/log.27Nov18.flow.couette.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2-d LJ flow simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.000395536 secs mass 1 1.0 mass 2 1.0 @@ -75,7 +77,7 @@ fix 4 all enforce2d timestep 0.003 thermo 500 thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.flow @@ -87,13 +89,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 37 32 1 -Memory usage per processor = 2.47395 Mbytes + binsize = 0.71123, bins = 37 32 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.047 | 3.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0644427 -0.31382888 0 0.44395296 3.0013076 571.54286 @@ -116,20 +123,20 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.402333 0 0.30957177 2.4852035 571.54286 9500 0.99889786 -0.46870263 0 0.24241751 2.3763314 571.54286 10000 1 -0.43338695 0 0.27851782 2.405424 571.54286 -Loop time of 0.281614 on 1 procs for 10000 steps with 420 atoms +Loop time of 0.293461 on 1 procs for 10000 steps with 420 atoms -Performance: 9204085.735 tau/day, 35509.590 timesteps/s -100.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 8832531.296 tau/day, 34076.124 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.12437 | 0.12437 | 0.12437 | 0.0 | 44.16 -Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 22.07 -Comm | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 2.70 -Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.05 -Modify | 0.067444 | 0.067444 | 0.067444 | 0.0 | 23.95 -Other | | 0.01991 | | | 7.07 +Pair | 0.11085 | 0.11085 | 0.11085 | 0.0 | 37.77 +Neigh | 0.059952 | 0.059952 | 0.059952 | 0.0 | 20.43 +Comm | 0.010563 | 0.010563 | 0.010563 | 0.0 | 3.60 +Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.07 +Modify | 0.089026 | 0.089026 | 0.089026 | 0.0 | 30.34 +Other | | 0.02286 | | | 7.79 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/flow/log.5Oct16.flow.couette.g++.4 b/examples/flow/log.27Nov18.flow.couette.g++.4 similarity index 80% rename from examples/flow/log.5Oct16.flow.couette.g++.4 rename to examples/flow/log.27Nov18.flow.couette.g++.4 index 84bd03560d690df534670726e1d59c7b1c9cc6c5..01f1e81d469bbbd28f5ba2bb7cddc6472bb6f7fd 100644 --- a/examples/flow/log.5Oct16.flow.couette.g++.4 +++ b/examples/flow/log.27Nov18.flow.couette.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2-d LJ flow simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.00031352 secs mass 1 1.0 mass 2 1.0 @@ -75,7 +77,7 @@ fix 4 all enforce2d timestep 0.003 thermo 500 thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.flow @@ -87,13 +89,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 37 32 1 -Memory usage per processor = 2.47768 Mbytes + binsize = 0.71123, bins = 37 32 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.048 | 3.048 | 3.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0951876 -0.33403931 0 0.44562996 3.2502319 571.54286 @@ -116,20 +123,20 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.45171969 0 0.26018507 2.5525861 571.54286 9500 1.0322994 -0.40989898 0 0.32499991 2.6021234 571.54286 10000 1 -0.42489516 0 0.28700961 2.619505 571.54286 -Loop time of 0.134939 on 4 procs for 10000 steps with 420 atoms +Loop time of 0.172876 on 4 procs for 10000 steps with 420 atoms -Performance: 19208643.416 tau/day, 74107.421 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 14993379.796 tau/day, 57844.829 timesteps/s +95.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.024453 | 0.030829 | 0.036954 | 3.5 | 22.85 -Neigh | 0.0152 | 0.016832 | 0.018415 | 1.2 | 12.47 -Comm | 0.040894 | 0.049385 | 0.058308 | 3.7 | 36.60 -Output | 0.00027037 | 0.00029039 | 0.0003438 | 0.2 | 0.22 -Modify | 0.017885 | 0.018734 | 0.019774 | 0.6 | 13.88 -Other | | 0.01887 | | | 13.98 +Pair | 0.024842 | 0.030136 | 0.036735 | 3.1 | 17.43 +Neigh | 0.014276 | 0.015892 | 0.017287 | 1.1 | 9.19 +Comm | 0.065952 | 0.075937 | 0.084912 | 3.2 | 43.93 +Output | 0.00034285 | 0.00042874 | 0.00067973 | 0.0 | 0.25 +Modify | 0.024682 | 0.026202 | 0.028216 | 1.0 | 15.16 +Other | | 0.02428 | | | 14.05 Nlocal: 105 ave 113 max 97 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/flow/log.5Oct16.flow.pois.g++.1 b/examples/flow/log.27Nov18.flow.pois.g++.1 similarity index 80% rename from examples/flow/log.5Oct16.flow.pois.g++.1 rename to examples/flow/log.27Nov18.flow.pois.g++.1 index 8a8748f98463b1cec9c8199bfc859a28fc6ef021..45eed1d841466b2ed0f57a3524db37acf7e3d035 100644 --- a/examples/flow/log.5Oct16.flow.pois.g++.1 +++ b/examples/flow/log.27Nov18.flow.pois.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2-d LJ flow simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.000394583 secs mass 1 1.0 mass 2 1.0 @@ -75,7 +77,7 @@ fix 7 all enforce2d timestep 0.003 thermo 500 thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.flow @@ -87,13 +89,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 37 32 1 -Memory usage per processor = 2.47395 Mbytes + binsize = 0.71123, bins = 37 32 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.047 | 3.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0990751 -0.36396768 0 0.41846911 2.522517 575.55806 @@ -116,20 +123,20 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.74461165 0 -0.032706889 2.574656 498.14523 9500 1.2047533 -0.75768848 0 0.09998113 2.4174997 501.8877 10000 1 -0.67361996 0 0.038284798 2.2310948 507.57444 -Loop time of 0.313724 on 1 procs for 10000 steps with 420 atoms +Loop time of 0.353337 on 1 procs for 10000 steps with 420 atoms -Performance: 8262038.165 tau/day, 31875.147 timesteps/s -100.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 7335771.903 tau/day, 28301.589 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.13662 | 0.13662 | 0.13662 | 0.0 | 43.55 -Neigh | 0.034956 | 0.034956 | 0.034956 | 0.0 | 11.14 -Comm | 0.0064242 | 0.0064242 | 0.0064242 | 0.0 | 2.05 -Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.05 -Modify | 0.11616 | 0.11616 | 0.11616 | 0.0 | 37.03 -Other | | 0.01941 | | | 6.19 +Pair | 0.12053 | 0.12053 | 0.12053 | 0.0 | 34.11 +Neigh | 0.033673 | 0.033673 | 0.033673 | 0.0 | 9.53 +Comm | 0.00895 | 0.00895 | 0.00895 | 0.0 | 2.53 +Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.07 +Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 46.92 +Other | | 0.02418 | | | 6.84 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/flow/log.5Oct16.flow.pois.g++.4 b/examples/flow/log.27Nov18.flow.pois.g++.4 similarity index 80% rename from examples/flow/log.5Oct16.flow.pois.g++.4 rename to examples/flow/log.27Nov18.flow.pois.g++.4 index 20c3293b824ac48b2b7ca86bba190e1227a687fb..6e0c58614a91bbc02e8fc067d2868fd7c6e2fea1 100644 --- a/examples/flow/log.5Oct16.flow.pois.g++.4 +++ b/examples/flow/log.27Nov18.flow.pois.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2-d LJ flow simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.00031805 secs mass 1 1.0 mass 2 1.0 @@ -75,7 +77,7 @@ fix 7 all enforce2d timestep 0.003 thermo 500 thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.flow @@ -87,13 +89,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 10000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 37 32 1 -Memory usage per processor = 2.47768 Mbytes + binsize = 0.71123, bins = 37 32 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.048 | 3.048 | 3.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 0 0 0.71190476 0.52314537 571.54286 500 1.0758737 -0.36090417 0 0.40501541 2.7822308 575.0659 @@ -116,20 +123,20 @@ Step Temp E_pair E_mol TotEng Press Volume 9000 1 -0.8200207 0 -0.10811593 2.6210027 502.60511 9500 1.2167146 -0.77385956 0 0.092325373 2.5938179 500.86068 10000 1 -0.73082779 0 -0.018923029 2.735112 505.69856 -Loop time of 0.225282 on 4 procs for 10000 steps with 420 atoms +Loop time of 0.208663 on 4 procs for 10000 steps with 420 atoms -Performance: 11505578.988 tau/day, 44388.808 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 12421919.467 tau/day, 47924.072 timesteps/s +95.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.032012 | 0.033154 | 0.035252 | 0.7 | 14.72 -Neigh | 0.0094411 | 0.0097138 | 0.010069 | 0.2 | 4.31 -Comm | 0.080785 | 0.085431 | 0.088782 | 1.0 | 37.92 -Output | 0.0003736 | 0.00039834 | 0.00046349 | 0.2 | 0.18 -Modify | 0.062812 | 0.064686 | 0.066481 | 0.6 | 28.71 -Other | | 0.0319 | | | 14.16 +Pair | 0.031368 | 0.032216 | 0.033688 | 0.5 | 15.44 +Neigh | 0.0093348 | 0.0097306 | 0.010144 | 0.3 | 4.66 +Comm | 0.059824 | 0.065823 | 0.07057 | 1.8 | 31.55 +Output | 0.00033283 | 0.00043827 | 0.00073981 | 0.0 | 0.21 +Modify | 0.067317 | 0.071492 | 0.075636 | 1.3 | 34.26 +Other | | 0.02896 | | | 13.88 Nlocal: 105 ave 106 max 103 min Histogram: 1 0 0 0 0 0 1 0 0 2 diff --git a/examples/friction/log.5Oct16.friction.g++.1 b/examples/friction/log.27Nov18.friction.g++.1 similarity index 81% rename from examples/friction/log.5Oct16.friction.g++.1 rename to examples/friction/log.27Nov18.friction.g++.1 index 27c3d34dcc88ad56c871982b3c3a216ede429b95..6e7422b4f8f83d4aa54fdf7fc8147a74c5594956 100644 --- a/examples/friction/log.5Oct16.friction.g++.1 +++ b/examples/friction/log.27Nov18.friction.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d friction simulation dimension 2 @@ -39,12 +40,16 @@ region hi-half-sphere intersect 2 hi-asperity below-hi create_atoms 1 region lo-slab Created 750 atoms + Time spent = 0.000692606 secs create_atoms 1 region hi-slab Created 750 atoms + Time spent = 0.000464201 secs create_atoms 2 region lo-half-sphere Created 112 atoms + Time spent = 0.000610352 secs create_atoms 3 region hi-half-sphere Created 112 atoms + Time spent = 0.000571966 secs # LJ potentials @@ -94,7 +99,7 @@ fix 4 all enforce2d timestep 0.0025 thermo 1000 thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.friction @@ -106,13 +111,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 20000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 41 31 1 -Memory usage per processor = 2.47434 Mbytes + binsize = 1.4, bins = 41 31 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.058 | 3.058 | 3.058 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.1 -3.0915072 0 -3.0502369 0.0099866805 2444.9333 @@ -135,20 +145,20 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11159326 -3.0416392 0 -2.9955843 -0.22725121 2444.9333 19000 0.11530974 -3.0457005 0 -2.9981118 -0.36488457 2444.9333 20000 0.1131733 -3.0417814 0 -2.9950744 -0.27902539 2444.9333 -Loop time of 5.78572 on 1 procs for 20000 steps with 1724 atoms +Loop time of 5.95046 on 1 procs for 20000 steps with 1724 atoms -Performance: 746665.546 tau/day, 3456.785 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 725993.862 tau/day, 3361.083 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.7167 | 4.7167 | 4.7167 | 0.0 | 81.52 -Neigh | 0.30734 | 0.30734 | 0.30734 | 0.0 | 5.31 -Comm | 0.036082 | 0.036082 | 0.036082 | 0.0 | 0.62 -Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.01 -Modify | 0.57194 | 0.57194 | 0.57194 | 0.0 | 9.89 -Other | | 0.1533 | | | 2.65 +Pair | 4.7314 | 4.7314 | 4.7314 | 0.0 | 79.51 +Neigh | 0.3022 | 0.3022 | 0.3022 | 0.0 | 5.08 +Comm | 0.046376 | 0.046376 | 0.046376 | 0.0 | 0.78 +Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.01 +Modify | 0.69477 | 0.69477 | 0.69477 | 0.0 | 11.68 +Other | | 0.1752 | | | 2.94 Nlocal: 1724 ave 1724 max 1724 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/friction/log.5Oct16.friction.g++.4 b/examples/friction/log.27Nov18.friction.g++.4 similarity index 81% rename from examples/friction/log.5Oct16.friction.g++.4 rename to examples/friction/log.27Nov18.friction.g++.4 index 7dbecb1bc71a87857b5658dec2fa77a2d25f0c60..1ac945bb8a00c656a1fab837b5aebd810fde2332 100644 --- a/examples/friction/log.5Oct16.friction.g++.4 +++ b/examples/friction/log.27Nov18.friction.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d friction simulation dimension 2 @@ -39,12 +40,16 @@ region hi-half-sphere intersect 2 hi-asperity below-hi create_atoms 1 region lo-slab Created 750 atoms + Time spent = 0.000427008 secs create_atoms 1 region hi-slab Created 750 atoms + Time spent = 0.000396729 secs create_atoms 2 region lo-half-sphere Created 112 atoms + Time spent = 0.000207663 secs create_atoms 3 region hi-half-sphere Created 112 atoms + Time spent = 0.000194788 secs # LJ potentials @@ -94,7 +99,7 @@ fix 4 all enforce2d timestep 0.0025 thermo 1000 thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 500 dump.friction @@ -106,13 +111,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 20000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 41 31 1 -Memory usage per processor = 2.47775 Mbytes + binsize = 1.4, bins = 41 31 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.051 | 3.051 | 3.052 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.1 -3.1333672 0 -3.0920969 -1.1437663 2444.9333 1000 0.081947197 -3.0926906 0 -3.0588707 -0.021905504 2444.9333 @@ -135,20 +145,20 @@ Step Temp E_pair E_mol TotEng Press Volume 18000 0.11086121 -3.0462098 0 -3.0004571 -0.19272619 2444.9333 19000 0.11407977 -3.046791 0 -2.99971 -0.29824356 2444.9333 20000 0.11532037 -3.0463959 0 -2.9988028 -0.3435294 2444.9333 -Loop time of 1.90668 on 4 procs for 20000 steps with 1724 atoms +Loop time of 1.98982 on 4 procs for 20000 steps with 1724 atoms -Performance: 2265719.994 tau/day, 10489.444 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2171051.815 tau/day, 10051.166 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.0349 | 1.1944 | 1.3574 | 10.5 | 62.64 -Neigh | 0.070767 | 0.082252 | 0.094675 | 3.0 | 4.31 -Comm | 0.19432 | 0.3776 | 0.54764 | 20.4 | 19.80 -Output | 0.00043559 | 0.00045842 | 0.00052333 | 0.2 | 0.02 -Modify | 0.12252 | 0.14002 | 0.15438 | 3.1 | 7.34 -Other | | 0.112 | | | 5.87 +Pair | 1.0746 | 1.214 | 1.3479 | 8.9 | 61.01 +Neigh | 0.073977 | 0.083197 | 0.096277 | 2.9 | 4.18 +Comm | 0.22466 | 0.37933 | 0.52711 | 17.6 | 19.06 +Output | 0.00045776 | 0.00078875 | 0.0017807 | 0.0 | 0.04 +Modify | 0.16952 | 0.18621 | 0.20218 | 2.8 | 9.36 +Other | | 0.1263 | | | 6.35 Nlocal: 431 ave 479 max 377 min Histogram: 1 1 0 0 0 0 0 0 0 2 diff --git a/examples/gcmc/log.30Mar18.gcmc.co2.g++.1 b/examples/gcmc/log.27Nov18.gcmc.co2.g++.1 similarity index 60% rename from examples/gcmc/log.30Mar18.gcmc.co2.g++.1 rename to examples/gcmc/log.27Nov18.gcmc.co2.g++.1 index 46afe5ea2ae15af56f9fed995edd9462182f235e..4ed9056d04ef1ebc985296741519e2b8cbbe2790 100644 --- a/examples/gcmc/log.30Mar18.gcmc.co2.g++.1 +++ b/examples/gcmc/log.27Nov18.gcmc.co2.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Mar 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # GCMC for CO2 molecular fluid, rigid/small/nvt dynamics # Rigid CO2 TraPPE model @@ -46,7 +46,7 @@ Read molecule co2mol: 0 impropers with max type 0 create_atoms 0 box mol co2mol 464563 units box Created 24 atoms - Time spent = 0.00241756 secs + Time spent = 0.00134993 secs # rigid CO2 TraPPE model @@ -118,16 +118,16 @@ thermo 1000 run 20000 Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.164636 estimated absolute RMS force accuracy = 0.0332064 estimated relative force accuracy = 0.0001 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) +WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:487) 0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:471) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -143,54 +143,54 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO 0 364.27579 4238.8631 -9.6809388 13.391989 0.5846359 24 0 0 0 0 8 16 - 1000 330.05964 -376.0111 -13.936335 13.773831 0.65771539 27 0.21142067 0.21453147 0 0 9 18 - 2000 293.79769 -321.3209 -19.049256 13.720163 0.73079488 30 0.25170944 0.25426294 0 0 10 20 - 3000 348.9085 259.04079 -0.23347965 2.4267366 0.14615898 6 0.22016906 0.23200597 0 0 2 4 - 4000 360.54577 -329.12072 -16.584234 15.046059 0.65771539 27 0.19173099 0.19785362 0 0 9 18 - 5000 275.58628 -58.283006 -12.520856 11.500585 0.65771539 27 0.16490585 0.17329884 0 0 9 18 - 6000 338.59574 364.93514 -19.866569 17.494353 0.80387436 33 0.17971759 0.18331589 0 0 11 22 - 7000 286.11586 -1252.5069 -19.588667 13.361427 0.73079488 30 0.15729895 0.16220459 0 0 10 20 - 8000 454.86786 -642.89382 -20.818357 21.242037 0.73079488 30 0.15500235 0.15802382 0 0 10 20 - 9000 326.36695 -364.71382 -31.376162 18.48392 0.87695385 36 0.14203985 0.14510714 0 0 12 24 - 10000 348.46961 -387.75245 -21.068466 18.00451 0.80387436 33 0.14000907 0.14343389 0 0 11 22 - 11000 409.74257 -15.843895 -20.648252 21.170323 0.80387436 33 0.14689306 0.15117074 0 0 11 22 - 12000 523.93502 1003.0729 -6.0563102 14.055757 0.43847693 18 0.15337575 0.1580166 0 0 6 12 - 13000 278.14441 -717.1097 -2.3488496 4.6982087 0.29231795 12 0.15952356 0.16422306 0 0 4 8 - 14000 367.89375 1239.0841 -11.203323 13.524997 0.5846359 24 0.17002439 0.17460294 0 0 8 16 - 15000 197.05319 -471.14343 -9.3890758 6.2653668 0.51155641 21 0.17702612 0.18155802 0 0 7 14 - 16000 138.17147 -935.93437 -2.3846783 2.3338898 0.29231795 12 0.17884346 0.18268758 0 0 4 8 - 17000 245.61833 -166.1694 -5.0970057 5.3690384 0.36539744 15 0.18909252 0.19317817 0 0 5 10 - 18000 232.0142 -175.732 -14.320198 9.6822635 0.65771539 27 0.18977089 0.19280537 0 0 9 18 - 19000 362.01189 864.87258 -6.4515321 9.7117982 0.43847693 18 0.19207244 0.19488984 0 0 6 12 - 20000 441.19548 186.19779 -18.147268 20.603546 0.73079488 30 0.19713351 0.199073 0 0 10 20 -Loop time of 16.4949 on 1 procs for 20000 steps with 30 atoms - -Performance: 104.760 ns/day, 0.229 hours/ns, 1212.498 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + 1000 267.9799 -73.919548 -3.6735999 5.8578459 0.36539744 15 0.23663972 0.2494423 0 0 5 10 + 2000 409.06596 -98.033864 -6.7570039 10.974131 0.43847693 18 0.29379544 0.29816284 0 0 6 12 + 3000 279.3225 -836.47758 -26.434976 15.819539 0.87695385 36 0.23798567 0.24203908 0 0 12 24 + 4000 333.6181 606.63478 -30.35312 18.894592 0.87695385 36 0.19121778 0.19481508 0 0 12 24 + 5000 405.98741 -103.97582 -14.180277 16.942399 0.65771539 27 0.15272841 0.15982952 0 0 9 18 + 6000 283.5835 -240.01076 -6.7198093 7.607777 0.43847693 18 0.1606796 0.16536735 0 0 6 12 + 7000 142.00717 154.95914 -0.74192319 0.98769159 0.14615898 6 0.19501993 0.20103405 0 0 2 4 + 8000 376.67702 -118.12474 -10.774631 13.847899 0.5846359 24 0.20133396 0.20468352 0 0 8 16 + 9000 305.43166 -1095.8633 -10.388279 9.7112935 0.51155641 21 0.19445239 0.19869334 0 0 7 14 + 10000 244.08225 -179.31274 -12.974988 8.9732748 0.5846359 24 0.19098971 0.19586397 0 0 8 16 + 11000 305.03389 -568.94714 -21.745425 14.244887 0.73079488 30 0.18517522 0.18978828 0 0 10 20 + 12000 318.29735 767.76579 -37.184231 21.189508 1.0231128 42 0.17256426 0.17580267 0 0 14 28 + 13000 411.21707 433.01125 -4.5149215 8.9889065 0.36539744 15 0.16329385 0.16767604 0 0 5 10 + 14000 304.29535 148.28607 -2.3505844 6.6516754 0.36539744 15 0.17435868 0.17897674 0 0 5 10 + 15000 338.00555 2384.1424 -21.438264 17.463859 0.80387436 33 0.17237066 0.17634112 0 0 11 22 + 16000 613.56062 610.93867 -0.057364228 1.2192718 0.073079488 3 0.17128158 0.1758886 0 0 1 2 + 17000 432.63323 -980.52384 -15.79844 18.054365 0.65771539 27 0.17145651 0.17504846 0 0 9 18 + 18000 181.74572 -352.81765 -1.8617959 2.1669979 0.21923846 9 0.17292463 0.17654774 0 0 3 6 + 19000 208.55292 -248.38735 -4.2287767 4.5588154 0.36539744 15 0.18168324 0.18454331 0 0 5 10 + 20000 304.73317 -649.9896 -16.532405 12.716924 0.65771539 27 0.18085983 0.18345574 0 0 9 18 +Loop time of 21.0434 on 1 procs for 20000 steps with 27 atoms + +Performance: 82.116 ns/day, 0.292 hours/ns, 950.415 timesteps/s +98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.8955 | 1.8955 | 1.8955 | 0.0 | 11.49 -Bond | 0.026564 | 0.026564 | 0.026564 | 0.0 | 0.16 -Kspace | 0.21215 | 0.21215 | 0.21215 | 0.0 | 1.29 -Neigh | 0.088336 | 0.088336 | 0.088336 | 0.0 | 0.54 -Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 1.20 -Output | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 -Modify | 14.024 | 14.024 | 14.024 | 0.0 | 85.02 -Other | | 0.0491 | | | 0.30 - -Nlocal: 30 ave 30 max 30 min +Pair | 2.2373 | 2.2373 | 2.2373 | 0.0 | 10.63 +Bond | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.11 +Kspace | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.80 +Neigh | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.54 +Comm | 0.26988 | 0.26988 | 0.26988 | 0.0 | 1.28 +Output | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.01 +Modify | 18.193 | 18.193 | 18.193 | 0.0 | 86.45 +Other | | 0.03692 | | | 0.18 + +Nlocal: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2094 ave 2094 max 2094 min +Nghost: 2081 ave 2081 max 2081 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 7664 ave 7664 max 7664 min +Neighs: 6264 ave 6264 max 6264 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 7664 -Ave neighs/atom = 255.467 +Total # of neighbors = 6264 +Ave neighs/atom = 232 Ave special neighs/atom = 2 -Neighbor list builds = 20076 +Neighbor list builds = 20177 Dangerous builds = 0 -Total wall time: 0:00:16 +Total wall time: 0:00:21 diff --git a/examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 b/examples/gcmc/log.27Nov18.gcmc.h2o.g++.1 similarity index 54% rename from examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 rename to examples/gcmc/log.27Nov18.gcmc.h2o.g++.1 index 2f11cb116e0df82c40d7fa8797bf3c559df1265e..86b8fa7b450274c1fcb74cf1d5eae8eb90198c33 100644 --- a/examples/gcmc/log.30Mar18.gcmc.h2o.g++.1 +++ b/examples/gcmc/log.27Nov18.gcmc.h2o.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Mar 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # fix gcmc example with fix shake @@ -43,7 +43,7 @@ Read molecule h2omol: 0 impropers with max type 0 create_atoms 0 box mol h2omol 464563 units box Created 24 atoms - Time spent = 0.00204968 secs + Time spent = 0.00128841 secs # rigid SPC/E water model @@ -69,9 +69,9 @@ velocity all create 338.0 54654 timestep 1.0 minimize 0.0 0.0 100 1000 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.170448 estimated absolute RMS force accuracy = 0.0332064 estimated relative force accuracy = 0.0001 @@ -92,41 +92,41 @@ Neighbor list info ... Per MPI rank memory allocation (min/avg/max) = 11.88 | 11.88 | 11.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 338 -4.1890564 9.2628112e-06 18.98377 739.06991 - 100 338 -30.182886 0.85607237 -6.1539961 -2535.3207 -Loop time of 0.0512006 on 1 procs for 100 steps with 24 atoms + 100 338 -36.122455 0.67828405 -12.271354 573.22675 +Loop time of 0.0461962 on 1 procs for 100 steps with 24 atoms -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = - -4.18904713252 -28.9258064504 -29.3268133965 - Force two-norm initial, final = 18.0027 42.4511 - Force max component initial, final = 5.8993 16.0523 - Final line search alpha, max atom move = 0.00353207 0.056698 - Iterations, force evaluations = 100 238 + -4.18904713252 -34.586018764 -35.4441713339 + Force two-norm initial, final = 18.0027 42.115 + Force max component initial, final = 5.8993 15.4907 + Final line search alpha, max atom move = 0.00127226 0.0197082 + Iterations, force evaluations = 100 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.04303 | 0.04303 | 0.04303 | 0.0 | 84.04 -Bond | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.92 -Kspace | 0.0029728 | 0.0029728 | 0.0029728 | 0.0 | 5.81 -Neigh | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.90 -Comm | 0.003406 | 0.003406 | 0.003406 | 0.0 | 6.65 -Output | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.04 +Pair | 0.038526 | 0.038526 | 0.038526 | 0.0 | 83.40 +Bond | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.68 +Kspace | 0.0019636 | 0.0019636 | 0.0019636 | 0.0 | 4.25 +Neigh | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 1.20 +Comm | 0.0040288 | 0.0040288 | 0.0040288 | 0.0 | 8.72 +Output | 1.5259e-05 | 1.5259e-05 | 1.5259e-05 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0008392 | | | 1.64 +Other | | 0.0007958 | | | 1.72 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2047 ave 2047 max 2047 min +Nghost: 2011 ave 2011 max 2011 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 4936 ave 4936 max 4936 min +Neighs: 4921 ave 4921 max 4921 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 4936 -Ave neighs/atom = 205.667 +Total # of neighbors = 4921 +Ave neighs/atom = 205.042 Ave special neighs/atom = 2 Neighbor list builds = 2 Dangerous builds = 0 @@ -150,7 +150,7 @@ compute_modify mynvt_temp dynamic/dof yes run 1000 Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.170448 estimated absolute RMS force accuracy = 0.0332064 estimated relative force accuracy = 0.0001 @@ -158,36 +158,36 @@ Ewald initialization ... kxmax kymax kzmax = 2 2 2 Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press - 0 518.26667 -30.182886 0 -7.0100684 993.1985 - 1000 326.9865 -62.258443 0 -47.638173 -5.3439918 -Loop time of 0.139436 on 1 procs for 1000 steps with 24 atoms + 0 518.26667 -36.122455 0 -12.949638 703.43827 + 1000 260.39219 -55.141232 0 -43.498537 -1698.672 +Loop time of 0.140376 on 1 procs for 1000 steps with 24 atoms -Performance: 619.641 ns/day, 0.039 hours/ns, 7171.773 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 615.489 ns/day, 0.039 hours/ns, 7123.720 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.10588 | 0.10588 | 0.10588 | 0.0 | 75.94 -Bond | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.11 -Kspace | 0.011144 | 0.011144 | 0.011144 | 0.0 | 7.99 -Neigh | 0.00459 | 0.00459 | 0.00459 | 0.0 | 3.29 -Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 8.17 -Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 -Modify | 0.0043328 | 0.0043328 | 0.0043328 | 0.0 | 3.11 -Other | | 0.001914 | | | 1.37 +Pair | 0.10434 | 0.10434 | 0.10434 | 0.0 | 74.33 +Bond | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.09 +Kspace | 0.008199 | 0.008199 | 0.008199 | 0.0 | 5.84 +Neigh | 0.0061581 | 0.0061581 | 0.0061581 | 0.0 | 4.39 +Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 10.94 +Output | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.01 +Modify | 0.004544 | 0.004544 | 0.004544 | 0.0 | 3.24 +Other | | 0.001639 | | | 1.17 Nlocal: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1660 ave 1660 max 1660 min +Nghost: 1776 ave 1776 max 1776 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5112 ave 5112 max 5112 min +Neighs: 5073 ave 5073 max 5073 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 5112 -Ave neighs/atom = 213 +Total # of neighbors = 5073 +Ave neighs/atom = 211.375 Ave special neighs/atom = 2 -Neighbor list builds = 25 +Neighbor list builds = 27 Dangerous builds = 0 reset_timestep 0 @@ -224,67 +224,67 @@ thermo 1000 run 20000 Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.170448 estimated absolute RMS force accuracy = 0.0332064 estimated relative force accuracy = 0.0001 KSpace vectors: actual max1d max3d = 16 2 62 kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) +WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:487) 0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc 0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (../neighbor.cpp:472) +WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:471) Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH - 0 326.9865 -4.3508819 -62.258443 14.62027 0.23910963 24 0 0 0 0 8 16 - 1000 354.423 -3760.1354 -235.34169 51.766914 0.74721761 75 0.046175467 0.011949811 0 0 25 50 - 2000 335.19661 -3018.659 -270.44089 52.955344 0.80699501 81 0.026473882 0.0068755525 0 0 27 54 - 3000 333.47175 2657.2052 -336.48359 64.611037 0.98632724 99 0.022634978 0.0060076096 0 0 33 66 - 4000 321.48504 2055.4786 -345.06113 62.288579 0.98632724 99 0.016897769 0.0045269353 0 0 33 66 - 5000 333.45735 1918.5375 -368.5463 66.596193 1.0162159 102 0.013784412 0.0036569014 0 0 34 68 - 6000 301.90666 -698.74074 -371.32122 60.295069 1.0162159 102 0.01160439 0.0030159847 0 0 34 68 - 7000 336.42505 1537.9483 -378.51731 69.194524 1.0461046 105 0.010174953 0.0025995783 0 0 35 70 - 8000 338.95331 -1032.1084 -390.7067 69.714524 1.0461046 105 0.0089594585 0.002260114 0 0 35 70 - 9000 311.44605 -1494.7788 -383.9272 64.056945 1.0461046 105 0.007938083 0.0020156323 0 0 35 70 - 10000 330.70877 2082.4597 -366.57249 68.018822 1.0461046 105 0.0071412985 0.0018148454 0 0 35 70 - 11000 286.34718 2238.3752 -370.91119 60.601806 1.0759934 108 0.0066641451 0.0016519521 0 0 36 72 - 12000 371.02522 3048.7157 -398.51333 78.522854 1.0759934 108 0.0061145907 0.0015128339 0 0 36 72 - 13000 392.87611 4486.1134 -387.07077 83.147323 1.0759934 108 0.0056427384 0.0013968431 0 0 36 72 - 14000 332.80747 3586.2698 -406.12151 70.434545 1.0759934 108 0.0052496417 0.0012945729 0 0 36 72 - 15000 325.61844 4198.3864 -387.5733 68.913077 1.0759934 108 0.0048934679 0.0012098238 0 0 36 72 - 16000 254.10285 1560.976 -409.98615 55.292559 1.1058821 111 0.0047204383 0.0011320612 0 0 37 74 - 17000 367.46414 2750.8283 -412.22037 79.959878 1.1058821 111 0.0044407568 0.0010659592 0 0 37 74 - 18000 407.74215 2308.5027 -408.73046 88.724338 1.1058821 111 0.0042016342 0.0010049017 0 0 37 74 - 19000 341.53799 5777.9814 -407.00637 74.31837 1.1058821 111 0.0039877848 0.00095025921 0 0 37 74 - 20000 395.75303 3159.4677 -403.82798 86.115516 1.1058821 111 0.0037874635 0.00090297077 0 0 37 74 -Loop time of 231.351 on 1 procs for 20000 steps with 111 atoms - -Performance: 7.469 ns/day, 3.213 hours/ns, 86.449 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + 0 260.39219 -1699.3643 -55.141232 11.642695 0.23910963 24 0 0 0 0 8 16 + 1000 340.44409 -2560.1501 -280.70157 53.784356 0.80699501 81 0.054205983 0.015933081 0 0 27 54 + 2000 302.57602 592.41718 -310.37771 53.213377 0.89666113 90 0.030546787 0.0078577743 0 0 30 60 + 3000 270.18045 -817.18659 -346.75773 50.737466 0.95643854 96 0.021969243 0.0060076096 0 0 32 64 + 4000 334.17192 1153.3017 -335.25519 62.75449 0.95643854 96 0.016400775 0.0045269353 0 0 32 64 + 5000 360.36872 -647.99689 -336.2928 67.674015 0.95643854 96 0.012996731 0.0036569014 0 0 32 64 + 6000 282.37822 -986.51765 -341.91848 53.028098 0.95643854 96 0.010941282 0.0030159847 0 0 32 64 + 7000 363.01448 2952.0391 -358.72963 70.335018 0.98632724 99 0.0098923151 0.0028884203 0 0 33 66 + 8000 331.70391 323.34886 -382.04165 68.223498 1.0461046 105 0.0092083323 0.0025112378 0 0 35 70 + 9000 337.2032 -3637.5257 -390.66472 69.35457 1.0461046 105 0.0081585853 0.0022395915 0 0 35 70 + 10000 373.67063 3081.3271 -380.5107 76.855041 1.0461046 105 0.0073396679 0.0020164949 0 0 35 70 + 11000 336.64665 5535.9451 -405.21548 71.247059 1.0759934 108 0.0068442571 0.0018355023 0 0 36 72 + 12000 306.51164 1448.1757 -410.3655 64.869362 1.0759934 108 0.0062798499 0.0016809265 0 0 36 72 + 13000 319.03497 177.44405 -406.17113 67.519768 1.0759934 108 0.0057952448 0.0015520479 0 0 36 72 + 14000 309.89701 -1022.6798 -384.20239 65.585833 1.0759934 108 0.005391524 0.0014384143 0 0 36 72 + 15000 398.91559 2058.9251 -404.32604 84.425503 1.0759934 108 0.0050257238 0.0013442486 0 0 36 72 + 16000 318.98778 873.46142 -392.13338 67.50978 1.0759934 108 0.0047204383 0.0012578458 0 0 36 72 + 17000 333.16025 2347.0215 -387.73943 70.509206 1.0759934 108 0.0044407568 0.0011843991 0 0 36 72 + 18000 353.23789 -2305.787 -382.1633 74.758389 1.0759934 108 0.0042016342 0.0011165574 0 0 36 72 + 19000 322.70939 5619.9631 -381.81328 68.297412 1.0759934 108 0.0039877848 0.0010558436 0 0 36 72 + 20000 371.07261 3916.1113 -389.76357 78.532884 1.0759934 108 0.0037874635 0.0010033009 0 0 36 72 +Loop time of 242.59 on 1 procs for 20000 steps with 108 atoms + +Performance: 7.123 ns/day, 3.369 hours/ns, 82.444 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 39.09 | 39.09 | 39.09 | 0.0 | 16.90 -Bond | 0.092728 | 0.092728 | 0.092728 | 0.0 | 0.04 -Kspace | 0.87751 | 0.87751 | 0.87751 | 0.0 | 0.38 -Neigh | 3.9658 | 3.9658 | 3.9658 | 0.0 | 1.71 -Comm | 1.0608 | 1.0608 | 1.0608 | 0.0 | 0.46 -Output | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.00 -Modify | 186.07 | 186.07 | 186.07 | 0.0 | 80.43 -Other | | 0.1892 | | | 0.08 - -Nlocal: 111 ave 111 max 111 min +Pair | 38.279 | 38.279 | 38.279 | 0.0 | 15.78 +Bond | 0.055672 | 0.055672 | 0.055672 | 0.0 | 0.02 +Kspace | 0.60623 | 0.60623 | 0.60623 | 0.0 | 0.25 +Neigh | 4.4189 | 4.4189 | 4.4189 | 0.0 | 1.82 +Comm | 1.2719 | 1.2719 | 1.2719 | 0.0 | 0.52 +Output | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.00 +Modify | 197.85 | 197.85 | 197.85 | 0.0 | 81.56 +Other | | 0.1098 | | | 0.05 + +Nlocal: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8070 ave 8070 max 8070 min +Nghost: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 105469 ave 105469 max 105469 min +Neighs: 100006 ave 100006 max 100006 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 105469 -Ave neighs/atom = 950.171 +Total # of neighbors = 100006 +Ave neighs/atom = 925.981 Ave special neighs/atom = 2 -Neighbor list builds = 20910 +Neighbor list builds = 20903 Dangerous builds = 0 -Total wall time: 0:03:51 +Total wall time: 0:04:02 diff --git a/examples/gcmc/log.30Mar18.gcmc.lj.g++.1 b/examples/gcmc/log.27Nov18.gcmc.lj.g++.1 similarity index 90% rename from examples/gcmc/log.30Mar18.gcmc.lj.g++.1 rename to examples/gcmc/log.27Nov18.gcmc.lj.g++.1 index 20a25c0f954627cd3445b1fbb6406f5610fb8cd0..1a6651fd4e08582066e332c822c9667917e451a3 100644 --- a/examples/gcmc/log.30Mar18.gcmc.lj.g++.1 +++ b/examples/gcmc/log.27Nov18.gcmc.lj.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (30 Mar 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # GCMC for LJ simple fluid, no dynamics # T = 2.0 @@ -112,20 +112,20 @@ Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v 8000 2.2135488 2.0878792 -3.0471089 3.2707661 0.536 67 0.067926473 0.067738312 0.1135594 0.52736 1.4348314 0.034380623 62.43 9000 1.8904287 0.52639383 -3.3548657 2.7920177 0.52 65 0.06818197 0.068003094 0.11356319 0.53072 1.4528143 0.021683615 63.23 10000 2.2353281 0.73275312 -3.2197702 3.3006016 0.512 64 0.068465059 0.068208485 0.11414748 0.52712 1.4143492 0.03497858 62.44 -Loop time of 21.2409 on 1 procs for 10000 steps with 64 atoms +Loop time of 27.8547 on 1 procs for 10000 steps with 64 atoms -Performance: 203381.368 tau/day, 470.790 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 155090.656 tau/day, 359.006 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.45931 | 0.45931 | 0.45931 | 0.0 | 2.16 -Neigh | 1.1637 | 1.1637 | 1.1637 | 0.0 | 5.48 -Comm | 0.17294 | 0.17294 | 0.17294 | 0.0 | 0.81 -Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 -Modify | 19.416 | 19.416 | 19.416 | 0.0 | 91.41 -Other | | 0.02919 | | | 0.14 +Pair | 0.43892 | 0.43892 | 0.43892 | 0.0 | 1.58 +Neigh | 1.278 | 1.278 | 1.278 | 0.0 | 4.59 +Comm | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.87 +Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 +Modify | 25.88 | 25.88 | 25.88 | 0.0 | 92.91 +Other | | 0.01693 | | | 0.06 Nlocal: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -138,4 +138,4 @@ Total # of neighbors = 2423 Ave neighs/atom = 37.8594 Neighbor list builds = 10000 Dangerous builds = 0 -Total wall time: 0:00:21 +Total wall time: 0:00:27 diff --git a/examples/gcmc/log.30Mar18.gcmc.lj.g++.4 b/examples/gcmc/log.27Nov18.gcmc.lj.g++.4 similarity index 90% rename from examples/gcmc/log.30Mar18.gcmc.lj.g++.4 rename to examples/gcmc/log.27Nov18.gcmc.lj.g++.4 index 819d0ed0869038a7b0bd61a2a7fab6038eff996c..6e59f3d484249f9633c8f609588a8190ecfd578f 100644 --- a/examples/gcmc/log.30Mar18.gcmc.lj.g++.4 +++ b/examples/gcmc/log.27Nov18.gcmc.lj.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (30 Mar 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # GCMC for LJ simple fluid, no dynamics # T = 2.0 @@ -112,20 +112,20 @@ Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_rhoav v_pav v 8000 1.947817 0.74570466 -3.0935809 2.8753489 0.504 63 0.068034071 0.067855883 0.11217045 0.53304 1.4924302 0.012298733 63.45 9000 1.8942389 1.3367401 -2.8925016 2.7962574 0.504 63 0.068117479 0.067943081 0.11236152 0.536 1.4091106 0.0011494886 63.73 10000 2.2092799 0.95517153 -2.9117781 3.2586879 0.48 60 0.068264792 0.068016591 0.11310789 0.52272 1.4774174 0.051284873 62.04 -Loop time of 29.2417 on 4 procs for 10000 steps with 60 atoms +Loop time of 26.0069 on 4 procs for 10000 steps with 60 atoms -Performance: 147733.999 tau/day, 341.977 timesteps/s -96.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 166109.741 tau/day, 384.513 timesteps/s +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.11648 | 0.1221 | 0.13001 | 1.5 | 0.42 -Neigh | 0.34452 | 0.35618 | 0.36328 | 1.2 | 1.22 -Comm | 0.63561 | 0.65617 | 0.67542 | 1.8 | 2.24 -Output | 0.00056601 | 0.00069755 | 0.00074744 | 0.0 | 0.00 -Modify | 28.069 | 28.076 | 28.082 | 0.1 | 96.01 -Other | | 0.03094 | | | 0.11 +Pair | 0.10309 | 0.115 | 0.1225 | 2.2 | 0.44 +Neigh | 0.3907 | 0.40447 | 0.41957 | 1.7 | 1.56 +Comm | 0.44236 | 0.46678 | 0.49472 | 2.8 | 1.79 +Output | 0.0011411 | 0.0062903 | 0.0080109 | 3.7 | 0.02 +Modify | 25 | 25.002 | 25.005 | 0.0 | 96.14 +Other | | 0.01231 | | | 0.05 Nlocal: 15 ave 16 max 14 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -138,4 +138,4 @@ Total # of neighbors = 2116 Ave neighs/atom = 35.2667 Neighbor list builds = 10000 Dangerous builds = 0 -Total wall time: 0:00:29 +Total wall time: 0:00:26 diff --git a/examples/gcmc/log.30Mar18.gcmc.co2.g++.4 b/examples/gcmc/log.30Mar18.gcmc.co2.g++.4 deleted file mode 100644 index a824945cbfc79b18c8d023c8d9d766ae3abd439a..0000000000000000000000000000000000000000 --- a/examples/gcmc/log.30Mar18.gcmc.co2.g++.4 +++ /dev/null @@ -1,131 +0,0 @@ -LAMMPS (30 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics -# Rigid CO2 TraPPE model -# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of -# mixtures containing alkanes, carbon dioxide and -# nitrogen AIChE J., 47,1676-1682 (2001)]. - -# variables available on command line - -variable mu index -8.1 -variable disp index 0.5 -variable temp index 338.0 -variable lbox index 10.0 -variable spacing index 5.0 - -# global model settings - -units real -atom_style full -boundary p p p -pair_style lj/cut/coul/long 14 -pair_modify mix arithmetic tail yes -kspace_style ewald 0.0001 -bond_style harmonic -angle_style harmonic - -# box, start molecules on simple cubic lattice - -lattice sc ${spacing} -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 10.0 units box -create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 2 by 2 MPI processor grid -molecule co2mol CO2.txt -Read molecule co2mol: - 3 atoms with max type 2 - 2 bonds with max type 1 - 1 angles with max type 1 - 0 dihedrals with max type 0 - 0 impropers with max type 0 -create_atoms 0 box mol co2mol 464563 units box -Created 24 atoms - Time spent = 0.00257635 secs - -# rigid CO2 TraPPE model - -pair_coeff 1 1 0.053649 2.8 -pair_coeff 2 2 0.156973 3.05 -bond_coeff 1 0 1.16 -angle_coeff 1 0 180 - -# masses - -mass 1 12.0107 -mass 2 15.9994 - -# MD settings - -group co2 type 1 2 -24 atoms in group co2 -neighbor 2.0 bin -neigh_modify every 1 delay 10 check yes -velocity all create ${temp} 54654 -velocity all create 338.0 54654 -timestep 1.0 - -# rigid constraints with thermostat - -fix myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol -fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol -fix myrigidnvt co2 rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol -8 rigid bodies with 24 atoms - 1.16 = max distance from body owner to body atom - -# dynamically update fix rigid/nvt/small temperature ndof -fix_modify myrigidnvt dynamic/dof yes - -# gcmc - -variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt -fix mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt - -# atom counts - -variable carbon atom "type==1" -variable oxygen atom "type==2" -group carbon dynamic co2 var carbon -dynamic group carbon defined -group oxygen dynamic co2 var oxygen -dynamic group oxygen defined -variable nC equal count(carbon) -variable nO equal count(oxygen) - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) -variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) - -# dynamically update default temperature ndof -compute_modify thermo_temp dynamic/dof yes - -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO -thermo 1000 - -# run - -run 20000 -Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.164636 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) -0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc -0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (../fix_gcmc.cpp:721) -Last command: run 20000 diff --git a/examples/gcmc/log.30Mar18.gcmc.h2o.g++.4 b/examples/gcmc/log.30Mar18.gcmc.h2o.g++.4 deleted file mode 100644 index c5caf57113594ce82deedc9f24df1e5b94b2fcd6..0000000000000000000000000000000000000000 --- a/examples/gcmc/log.30Mar18.gcmc.h2o.g++.4 +++ /dev/null @@ -1,237 +0,0 @@ -LAMMPS (30 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# fix gcmc example with fix shake - -# variables available on command line - -variable mu index -8.1 -variable disp index 0.5 -variable temp index 338.0 -variable lbox index 10.0 -variable spacing index 5.0 - -# global model settings - -units real -atom_style full -boundary p p p -pair_style lj/cut/coul/long 14 -pair_modify mix arithmetic tail yes -kspace_style ewald 0.0001 -bond_style harmonic -angle_style harmonic - -# box, start molecules on simple cubic lattice - -lattice sc ${spacing} -lattice sc 5.0 -Lattice spacing in x,y,z = 5 5 5 -region box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 ${lbox} 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 ${lbox} units box -region box block 0 10.0 0 10.0 0 10.0 units box -create_box 2 box bond/types 1 angle/types 1 extra/bond/per/atom 2 extra/angle/per/atom 1 extra/special/per/atom 2 -Created orthogonal box = (0 0 0) to (10 10 10) - 1 by 2 by 2 MPI processor grid - -molecule h2omol H2O.txt -Read molecule h2omol: - 3 atoms with max type 2 - 2 bonds with max type 1 - 1 angles with max type 1 - 0 dihedrals with max type 0 - 0 impropers with max type 0 -create_atoms 0 box mol h2omol 464563 units box -Created 24 atoms - Time spent = 0.00285625 secs - -# rigid SPC/E water model - -pair_coeff 1 1 0.15535 3.166 -pair_coeff * 2 0.0000 0.0000 - -bond_coeff 1 1000 1.0 -angle_coeff 1 100 109.47 - -# masses - -mass 1 15.9994 -mass 2 1.0 - -# MD settings - -group h2o type 1 2 -24 atoms in group h2o -neighbor 2.0 bin -neigh_modify every 1 delay 1 check yes -velocity all create ${temp} 54654 -velocity all create 338.0 54654 -timestep 1.0 - -minimize 0.0 0.0 100 1000 -WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) -Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 16 - ghost atom cutoff = 16 - binsize = 8, bins = 2 2 2 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.85 | 11.85 | 11.85 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 338 -4.9610706 9.2628112e-06 18.211756 730.90791 - 100 338 -15.742442 0.14954269 7.579918 -637.49568 -Loop time of 0.0695416 on 4 procs for 100 steps with 24 atoms - -94.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -Minimization stats: - Stopping criterion = max iterations - Energy initial, next-to-last, final = - -4.96106135393 -15.5388622715 -15.592899346 - Force two-norm initial, final = 15.474 18.1478 - Force max component initial, final = 5.80042 7.56514 - Final line search alpha, max atom move = 0.00151131 0.0114333 - Iterations, force evaluations = 100 328 - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0093951 | 0.017625 | 0.028943 | 5.3 | 25.34 -Bond | 0.00035357 | 0.00042325 | 0.00055075 | 0.0 | 0.61 -Kspace | 0.00664 | 0.019695 | 0.029924 | 6.1 | 28.32 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022505 | 0.02509 | 0.027851 | 1.3 | 36.08 -Output | 3.3855e-05 | 3.5942e-05 | 4.1485e-05 | 0.0 | 0.05 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.006672 | | | 9.59 - -Nlocal: 6 ave 8 max 3 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -Nghost: 1722 ave 1725 max 1720 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 1256.75 ave 2101 max 667 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 5027 -Ave neighs/atom = 209.458 -Ave special neighs/atom = 2 -Neighbor list builds = 0 -Dangerous builds = 0 -reset_timestep 0 - -# rigid constraints with thermostat - -fix mynvt h2o nvt temp ${temp} ${temp} 100 -fix mynvt h2o nvt temp 338.0 ${temp} 100 -fix mynvt h2o nvt temp 338.0 338.0 100 -fix wshake h2o shake 0.0001 50 0 b 1 a 1 mol h2omol - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 8 = # of frozen angles - -# important to make temperature dofs dynamic - -compute_modify thermo_temp dynamic/dof yes -compute_modify mynvt_temp dynamic/dof yes - -run 1000 -Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -Per MPI rank memory allocation (min/avg/max) = 11.6 | 11.6 | 11.6 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 518.26667 -15.742442 0 7.4303753 -613.0781 - 1000 369.81793 -54.202682 0 -37.667327 294.98832 -Loop time of 0.191619 on 4 procs for 1000 steps with 24 atoms - -Performance: 450.894 ns/day, 0.053 hours/ns, 5218.680 timesteps/s -96.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.015873 | 0.028989 | 0.040172 | 5.3 | 15.13 -Bond | 0.00024271 | 0.00027657 | 0.00034404 | 0.0 | 0.14 -Kspace | 0.022896 | 0.034492 | 0.047924 | 5.1 | 18.00 -Neigh | 0.0025764 | 0.0025961 | 0.0026152 | 0.0 | 1.35 -Comm | 0.068467 | 0.070095 | 0.071535 | 0.4 | 36.58 -Output | 4.8161e-05 | 5.0783e-05 | 5.7936e-05 | 0.0 | 0.03 -Modify | 0.049141 | 0.049894 | 0.05072 | 0.3 | 26.04 -Other | | 0.005226 | | | 2.73 - -Nlocal: 6 ave 8 max 3 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 1331.5 ave 1369 max 1290 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 1259.75 ave 1642 max 428 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 5039 -Ave neighs/atom = 209.958 -Ave special neighs/atom = 2 -Neighbor list builds = 27 -Dangerous builds = 0 -reset_timestep 0 - -# gcmc - -variable tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans) -fix mygcmc h2o gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert ${tfac} group h2o shake wshake -fix mygcmc h2o gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol h2omol tfac_insert 1.66666666666667 group h2o shake wshake - -# atom counts - -variable oxygen atom "type==1" -variable hydrogen atom "type==2" -group oxygen dynamic all var oxygen -dynamic group oxygen defined -group hydrogen dynamic all var hydrogen -dynamic group hydrogen defined -variable nO equal count(oxygen) -variable nH equal count(hydrogen) - -# output - -variable tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1) -variable iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1) -variable dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1) -variable racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1) -thermo_style custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nO v_nH -thermo 1000 - -# run - -run 20000 -Ewald initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.170448 - estimated absolute RMS force accuracy = 0.0332064 - estimated relative force accuracy = 0.0001 - KSpace vectors: actual max1d max3d = 16 2 62 - kxmax kymax kzmax = 2 2 2 -WARNING: Fix gcmc using full_energy option (../fix_gcmc.cpp:485) -0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc -0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc -ERROR: fix gcmc does currently not support full_energy option with molecules on more than 1 MPI process. (../fix_gcmc.cpp:721) -Last command: run 20000 diff --git a/examples/granregion/log.27Nov18.granregion.box.g++.1 b/examples/granregion/log.27Nov18.granregion.box.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..ef004b739893a9257d2c219cd5bd415ccd77af06 --- /dev/null +++ b/examples/granregion/log.27Nov18.granregion.box.g++.1 @@ -0,0 +1,475 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# pouring spheres into container box + +units lj +atom_style sphere +boundary f f f +dimension 3 +comm_modify vel yes + +region box block -10 10 -10 10 -10 10 units box +create_box 2 box +Created orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 1 by 1 MPI processor grid + +pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 +pair_coeff * * gran/hooke + +region container block -6 6 -6 6 -6 6 units box +fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 2 all nve/sphere +fix 3 all gravity 1.0 vector 0 0 -1 + +region slab block -2 2 -2 2 -2 2 units box +fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore +Particle insertion: 48 every 566 steps, 100 by step 1133 + +timestep 0.005 + +compute 1 all temp +compute_modify 1 dynamic/dof yes + +compute 2 all temp/sphere +compute_modify 2 dynamic/dof yes + +thermo 100 +thermo_style custom step atoms temp c_1 c_2 press +thermo_modify lost ignore +compute_modify thermo_temp dynamic/dof yes + +#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 +#dump_modify 2 pad 5 + +run 5000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 31 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke, perpetual + attributes: half, newton on, size + pair build: half/size/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.5855 | 0.5855 | 0.5855 Mbytes +Step Atoms Temp c_1 c_2 Press + 0 0 0 0 0 0 + 100 21 0.54270729 0.54270729 0.26473526 0.0013567682 + 200 21 0.87606961 0.87606961 0.42735103 0.002190174 + 300 21 1.1428374 1.1428374 0.55748167 0.0028570936 + 400 21 1.3543103 1.3543103 0.66829516 0.0033857758 + 500 21 1.0677786 1.0677786 0.53582407 0.0045048164 + 600 56 0.6744286 0.6744286 0.3502938 0.0047464584 + 700 56 0.75569283 0.75569283 0.39779462 0.0051953882 + 800 56 0.61597505 0.61597505 0.32943642 0.0086022783 + 900 56 0.65260802 0.65260802 0.34474044 0.0059298996 + 1000 56 0.51624952 0.51624952 0.28326898 0.0067827337 + 1100 56 0.46050076 0.46050076 0.25656319 0.0061891094 + 1200 81 0.39112346 0.39112346 0.21690172 0.0086559316 + 1300 81 0.33302617 0.33302617 0.19109398 0.0033381104 + 1400 81 0.3933533 0.3933533 0.21221692 0.004135078 + 1500 81 0.35495297 0.35495297 0.19925984 0.0037374946 + 1600 81 0.34150606 0.34150606 0.19025811 0.0053492835 + 1700 100 0.2561647 0.2561647 0.14186278 0.0090767057 + 1800 100 0.21124278 0.21124278 0.12154878 0.0028545759 + 1900 100 0.21793955 0.21793955 0.12173867 0.0029049155 + 2000 100 0.25530858 0.25530858 0.13892272 0.0035528009 + 2100 100 0.24671808 0.24671808 0.13687783 0.0076812435 + 2200 100 0.22465216 0.22465216 0.12513603 0.0042528715 + 2300 100 0.19362854 0.19362854 0.10914305 0.0061173739 + 2400 100 0.061627608 0.061627608 0.045907717 0.0010422721 + 2500 100 0.052700901 0.052700901 0.038883014 0.0019341647 + 2600 100 0.037332018 0.037332018 0.028357146 0.0028364476 + 2700 100 0.033526602 0.033526602 0.024609055 0.00044524562 + 2800 100 0.0194148 0.0194148 0.014491377 0.00056526591 + 2900 100 0.012346108 0.012346108 0.009857017 0.00081855699 + 3000 100 0.0107344 0.0107344 0.008669364 0.00040371396 + 3100 100 0.0092678291 0.0092678291 0.0073003108 0.00033287397 + 3200 100 0.0085847001 0.0085847001 0.0064045591 0.00023253547 + 3300 100 0.0049475182 0.0049475182 0.0041173627 0.00019876269 + 3400 100 0.0030471097 0.0030471097 0.0026940466 0.00013462604 + 3500 100 0.0031188371 0.0031188371 0.002612223 0.00026148578 + 3600 100 0.0017616584 0.0017616584 0.0017464137 0.00019049724 + 3700 100 0.0015475923 0.0015475923 0.0015560356 0.00025062814 + 3800 100 0.0012547887 0.0012547887 0.0012622678 0.00014132236 + 3900 100 0.0010047282 0.0010047282 0.0010379262 9.7665594e-05 + 4000 100 0.00080895307 0.00080895307 0.00088263027 8.1278842e-05 + 4100 100 0.00079078739 0.00079078739 0.00085810727 8.1271694e-05 + 4200 100 0.00075192318 0.00075192318 0.00083085046 8.9352453e-05 + 4300 100 0.00063546457 0.00063546457 0.00073222177 8.9264255e-05 + 4400 100 0.00062398391 0.00062398391 0.00071312118 8.4200615e-05 + 4500 100 0.00056464934 0.00056464934 0.00066087801 9.2097641e-05 + 4600 100 0.00066951894 0.00066951894 0.00071633313 8.2457941e-05 + 4700 100 0.001128837 0.001128837 0.00095293877 0.00011716361 + 4800 100 0.00049580391 0.00049580391 0.00056710488 0.00010718794 + 4900 100 0.00054374371 0.00054374371 0.00058671699 5.6580257e-05 + 5000 100 0.00043016232 0.00043016232 0.00050264172 2.8640786e-05 +Loop time of 0.0807264 on 1 procs for 5000 steps with 100 atoms + +Performance: 26757050.955 tau/day, 61937.618 timesteps/s +97.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0089066 | 0.0089066 | 0.0089066 | 0.0 | 11.03 +Neigh | 0.017107 | 0.017107 | 0.017107 | 0.0 | 21.19 +Comm | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 1.13 +Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.64 +Modify | 0.047671 | 0.047671 | 0.047671 | 0.0 | 59.05 +Other | | 0.005612 | | | 6.95 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 158 ave 158 max 158 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 158 +Ave neighs/atom = 1.58 +Neighbor list builds = 310 +Dangerous builds = 0 + +region container delete +variable theta equal (step-5000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes +Step Atoms Temp c_1 c_2 Press + 5000 100 0.00043016232 0.00043016232 0.00050264172 2.8677624e-05 + 5100 100 0.56489668 0.56489668 0.31137762 0.011848041 + 5200 100 0.66068288 0.66068288 0.35915482 0.010199755 + 5300 100 0.74068022 0.74068022 0.39643217 0.010806409 + 5400 100 0.80913562 0.80913562 0.42748505 0.01190892 + 5500 100 0.89409135 0.89409135 0.46135116 0.013093474 + 5600 100 0.97585093 0.97585093 0.50021126 0.013588886 + 5700 100 1.0151954 1.0151954 0.5174624 0.01601347 + 5800 100 1.0452728 1.0452728 0.53122496 0.01879329 + 5900 100 1.0881689 1.0881689 0.55152229 0.017120714 + 6000 100 1.1133186 1.1133186 0.5638022 0.017284617 + 6100 100 1.1532099 1.1532099 0.58310076 0.017031384 + 6200 100 1.1798849 1.1798849 0.5959516 0.017971323 + 6300 100 1.19387 1.19387 0.60173877 0.020140984 + 6400 100 1.2126705 1.2126705 0.61086899 0.018426638 + 6500 100 1.2137646 1.2137646 0.61284198 0.019127381 + 6600 100 1.2339012 1.2339012 0.62199324 0.019378799 + 6700 100 1.2439326 1.2439326 0.62488425 0.021049447 + 6800 100 1.2489549 1.2489549 0.6278167 0.019552409 + 6900 100 1.2733303 1.2733303 0.63898149 0.020237284 + 7000 100 1.2835029 1.2835029 0.6440245 0.020798586 + 7100 100 1.2866111 1.2866111 0.64522896 0.020355019 + 7200 100 1.2886381 1.2886381 0.6467497 0.02062322 + 7300 100 1.2885085 1.2885085 0.64617988 0.020350755 + 7400 100 1.2912349 1.2912349 0.64691898 0.020197503 + 7500 100 1.2963062 1.2963062 0.64926335 0.020349791 + 7600 100 1.3016488 1.3016488 0.65150178 0.021001457 + 7700 100 1.3009311 1.3009311 0.65106234 0.021546471 + 7800 100 1.3016987 1.3016987 0.65143099 0.020994967 + 7900 100 1.3028811 1.3028811 0.65164558 0.022200425 + 8000 100 1.3087855 1.3087855 0.65439023 0.021310808 + 8100 100 1.3102001 1.3102001 0.65514941 0.021177764 + 8200 100 1.3133931 1.3133931 0.65681861 0.021591267 + 8300 100 1.3148898 1.3148898 0.65775353 0.021335384 + 8400 100 1.3160355 1.3160355 0.65845913 0.021238095 + 8500 100 1.3171797 1.3171797 0.65934185 0.021172983 + 8600 100 1.3176785 1.3176785 0.65964311 0.020747457 + 8700 100 1.3180425 1.3180425 0.66019624 0.021275913 + 8800 100 1.3287501 1.3287501 0.66444242 0.021832635 + 8900 100 1.3249847 1.3249847 0.6625848 0.021337451 + 9000 100 1.326216 1.326216 0.66297827 0.021470663 + 9100 100 1.3261662 1.3261662 0.66303852 0.021423573 + 9200 100 1.3312132 1.3312132 0.6653609 0.021385943 + 9300 100 1.3300976 1.3300976 0.66504574 0.021489888 + 9400 100 1.3377335 1.3377335 0.66820989 0.021565001 + 9500 100 1.3421956 1.3421956 0.67027168 0.022402346 + 9600 100 1.3464217 1.3464217 0.67228206 0.021991922 + 9700 100 1.3470623 1.3470623 0.67258349 0.022035729 + 9800 100 1.3446725 1.3446725 0.67135725 0.022295251 + 9900 100 1.343146 1.343146 0.67066672 0.022049041 + 10000 100 1.3435397 1.3435397 0.67093067 0.022451365 +Loop time of 0.247549 on 1 procs for 5000 steps with 100 atoms + +Performance: 8725560.044 tau/day, 20198.056 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031783 | 0.031783 | 0.031783 | 0.0 | 12.84 +Neigh | 0.038383 | 0.038383 | 0.038383 | 0.0 | 15.51 +Comm | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.50 +Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.23 +Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 68.15 +Other | | 0.00689 | | | 2.78 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 199 ave 199 max 199 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 199 +Ave neighs/atom = 1.99 +Neighbor list builds = 621 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes +Step Atoms Temp c_1 c_2 Press + 10000 100 1.3435397 1.3435397 0.67093067 0.022411116 + 10100 100 0.31352763 0.31352763 0.18877908 0.01321582 + 10200 100 0.13367611 0.13367611 0.090010637 0.0074171016 + 10300 100 0.068195658 0.068195658 0.052632714 0.0019696287 + 10400 100 0.053814936 0.053814936 0.043037586 0.0017121584 + 10500 100 0.04032072 0.04032072 0.032944572 0.0011809154 + 10600 100 0.029178161 0.029178161 0.023951873 0.0007804529 + 10700 100 0.025978206 0.025978206 0.021045025 0.00099531465 + 10800 100 0.023205036 0.023205036 0.01898502 0.00040036401 + 10900 100 0.019994638 0.019994638 0.016451227 0.00027385559 + 11000 100 0.017838131 0.017838131 0.014730762 0.00040399762 + 11100 100 0.014863196 0.014863196 0.012314308 0.00019097464 + 11200 100 0.012131256 0.012131256 0.010102122 0.00018514926 + 11300 100 0.010881385 0.010881385 0.0090013541 0.00016579157 + 11400 100 0.0076519814 0.0076519814 0.0064604568 0.00035399997 + 11500 100 0.0067507315 0.0067507315 0.0057378868 0.00049116726 + 11600 100 0.0053146649 0.0053146649 0.0047005938 0.00019625233 + 11700 100 0.0044162463 0.0044162463 0.0039534657 0.00012548039 + 11800 100 0.0037025387 0.0037025387 0.0033604103 6.2969827e-05 + 11900 100 0.0032632211 0.0032632211 0.0030406641 8.1600622e-05 + 12000 100 0.0028944057 0.0028944057 0.0026875858 6.6435833e-05 + 12100 100 0.0027644728 0.0027644728 0.0025859762 5.5899271e-05 + 12200 100 0.002480367 0.002480367 0.0023685117 6.0201418e-05 + 12300 100 0.0024136475 0.0024136475 0.0023107986 4.4386874e-05 + 12400 100 0.0021911567 0.0021911567 0.0021413262 5.0213175e-05 + 12500 100 0.0019775905 0.0019775905 0.0019927698 0.00035250097 + 12600 100 0.0017410363 0.0017410363 0.001830428 5.7885177e-05 + 12700 100 0.0015749276 0.0015749276 0.0016816771 4.5530192e-05 + 12800 100 0.0015187705 0.0015187705 0.0016218625 4.0589413e-05 + 12900 100 0.0014778376 0.0014778376 0.001580232 4.0085455e-05 + 13000 100 0.0014693491 0.0014693491 0.0015681809 4.0407656e-05 + 13100 100 0.0014434495 0.0014434495 0.0015356278 5.7849212e-05 + 13200 100 0.0014121959 0.0014121959 0.0015058758 3.2720737e-05 + 13300 100 0.0012876041 0.0012876041 0.0013838998 3.7725702e-05 + 13400 100 0.0012304951 0.0012304951 0.0013373457 3.6784546e-05 + 13500 100 0.0011954303 0.0011954303 0.0012877627 3.6584963e-05 + 13600 100 0.0011028947 0.0011028947 0.0011955404 2.3767582e-05 + 13700 100 0.0010611762 0.0010611762 0.0011504675 3.485879e-05 + 13800 100 0.0010080835 0.0010080835 0.0010997919 3.7905404e-05 + 13900 100 0.00096495712 0.00096495712 0.0010530767 3.5273885e-05 + 14000 100 0.00094945029 0.00094945029 0.0010409175 3.3718395e-05 + 14100 100 0.00092386757 0.00092386757 0.0010217415 3.3313256e-05 + 14200 100 0.00088928389 0.00088928389 0.000983023 3.290941e-05 + 14300 100 0.00082696485 0.00082696485 0.00092690771 3.1651431e-05 + 14400 100 0.00081086188 0.00081086188 0.00091681096 3.1845632e-05 + 14500 100 0.00077732305 0.00077732305 0.00087592983 4.8087361e-05 + 14600 100 0.00073386005 0.00073386005 0.00082546873 3.0892065e-05 + 14700 100 0.00068701098 0.00068701098 0.00075953521 0.00010208859 + 14800 100 0.00065860451 0.00065860451 0.00073738846 2.9272912e-05 + 14900 100 0.00064706564 0.00064706564 0.00072748391 2.9817955e-05 + 15000 100 0.00064227996 0.00064227996 0.00070964586 3.2547768e-05 +Loop time of 0.0840213 on 1 procs for 5000 steps with 100 atoms + +Performance: 25707757.817 tau/day, 59508.699 timesteps/s +98.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.01004 | 0.01004 | 0.01004 | 0.0 | 11.95 +Neigh | 0.0057366 | 0.0057366 | 0.0057366 | 0.0 | 6.83 +Comm | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 1.03 +Output | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.59 +Modify | 0.060893 | 0.060893 | 0.060893 | 0.0 | 72.47 +Other | | 0.005989 | | | 7.13 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 151 ave 151 max 151 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 151 +Ave neighs/atom = 1.51 +Neighbor list builds = 92 +Dangerous builds = 0 + +region container delete +variable theta equal (step-15000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes +Step Atoms Temp c_1 c_2 Press + 15000 100 0.00064227996 0.00064227996 0.00070964586 3.2291286e-05 + 15100 100 0.81230775 0.81230775 0.53266834 0.010948517 + 15200 100 0.87957637 0.87957637 0.57559572 0.012401402 + 15300 100 1.0262431 1.0262431 0.66535656 0.015239294 + 15400 100 1.2863564 1.2863564 0.82026439 0.020115365 + 15500 100 1.4721549 1.4721549 0.92138954 0.022400442 + 15600 100 1.7140429 1.7140429 1.0103822 0.02558084 + 15700 100 1.8963287 1.8963287 1.0916756 0.032032318 + 15800 100 2.0741177 2.0741177 1.1706233 0.034251942 + 15900 100 2.1434733 2.1434733 1.2054242 0.030132271 + 16000 100 2.1409892 2.1409892 1.2019761 0.030914205 + 16100 100 2.2496058 2.2496058 1.2476438 0.030939743 + 16200 100 2.233356 2.233356 1.2499888 0.030097445 + 16300 100 2.2673491 2.2673491 1.272321 0.030968524 + 16400 100 2.3735648 2.3735648 1.3126117 0.034532377 + 16500 100 2.4510087 2.4510087 1.3588349 0.036685351 + 16600 100 2.497406 2.497406 1.3811443 0.032019982 + 16700 100 2.6800518 2.6800518 1.4661941 0.037455527 + 16800 100 2.8673997 2.8673997 1.5558303 0.03606532 + 16900 100 3.1229488 3.1229488 1.6918439 0.039753213 + 17000 100 3.117815 3.117815 1.6996841 0.046210837 + 17100 100 3.3336225 3.3336225 1.7834517 0.047865361 + 17200 100 3.1773164 3.1773164 1.7113961 0.047778334 + 17300 100 3.4336759 3.4336759 1.8343073 0.049673718 + 17400 100 3.3142326 3.3142326 1.7796613 0.055329946 + 17500 100 3.3205493 3.3205493 1.7853946 0.043558145 + 17600 100 3.2764553 3.2764553 1.7640702 0.051463316 + 17700 100 3.1909643 3.1909643 1.7407995 0.043248948 + 17800 100 3.1958324 3.1958324 1.735056 0.050123145 + 17900 100 3.2431806 3.2431806 1.7380638 0.050838878 + 18000 100 3.2967417 3.2967417 1.7705821 0.042176084 + 18100 100 3.4270672 3.4270672 1.8459819 0.043589925 + 18200 100 3.3638494 3.3638494 1.8159436 0.048949648 + 18300 100 3.3192279 3.3192279 1.8122198 0.043629595 + 18400 100 3.2627211 3.2627211 1.796316 0.045504529 + 18500 100 3.5669172 3.5669172 1.9257062 0.048460393 + 18600 100 3.5546411 3.5546411 1.9154318 0.046890968 + 18700 100 3.7288485 3.7288485 2.011106 0.046906531 + 18800 100 3.6800347 3.6800347 1.9936406 0.049985172 + 18900 100 3.7151898 3.7151898 2.007659 0.050394561 + 19000 100 3.9693368 3.9693368 2.1311549 0.053710204 + 19100 100 3.6907732 3.6907732 1.9939387 0.05480136 + 19200 100 3.8808777 3.8808777 2.0790125 0.055093552 + 19300 100 3.8422142 3.8422142 2.0756951 0.058090774 + 19400 100 3.7836875 3.7836875 2.0399805 0.06965907 + 19500 100 4.0480195 4.0480195 2.169214 0.053420651 + 19600 100 3.965917 3.965917 2.1245227 0.059077084 + 19700 100 3.8980869 3.8980869 2.0956306 0.050857062 + 19800 100 4.008079 4.008079 2.1501421 0.054938689 + 19900 100 3.7244506 3.7244506 2.0080877 0.055481507 + 20000 100 3.8146094 3.8146094 2.0541416 0.053187111 +Loop time of 0.210396 on 1 procs for 5000 steps with 100 atoms + +Performance: 10266363.999 tau/day, 23764.731 timesteps/s +98.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.013991 | 0.013991 | 0.013991 | 0.0 | 6.65 +Neigh | 0.056947 | 0.056947 | 0.056947 | 0.0 | 27.07 +Comm | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.66 +Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.26 +Modify | 0.13027 | 0.13027 | 0.13027 | 0.0 | 61.92 +Other | | 0.007249 | | | 3.45 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 144 ave 144 max 144 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 144 +Ave neighs/atom = 1.44 +Neighbor list builds = 910 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.836 | 5.836 | 5.836 Mbytes +Step Atoms Temp c_1 c_2 Press + 20000 100 3.8146094 3.8146094 2.0541416 0.052956687 + 20100 100 1.3848453 1.3848453 0.82244153 0.017544632 + 20200 100 0.89469578 0.89469578 0.55929611 0.0111604 + 20300 100 0.83962013 0.83962013 0.52665461 0.010396174 + 20400 100 0.77264252 0.77264252 0.48961142 0.0095493901 + 20500 100 0.78613208 0.78613208 0.48683715 0.012166835 + 20600 100 0.88411633 0.88411633 0.52854942 0.011725323 + 20700 100 0.89833225 0.89833225 0.52549693 0.012193413 + 20800 100 0.90216089 0.90216089 0.51167019 0.014289685 + 20900 100 0.98665057 0.98665057 0.5468893 0.013794318 + 21000 100 0.7576342 0.7576342 0.42758791 0.011720156 + 21100 100 0.3821563 0.3821563 0.23426423 0.005324458 + 21200 100 0.17486973 0.17486973 0.12876582 0.0029726352 + 21300 100 0.17940562 0.17940562 0.12400155 0.0026179917 + 21400 100 0.15526876 0.15526876 0.10526802 0.002341177 + 21500 100 0.079493361 0.079493361 0.062289324 0.0017379534 + 21600 100 0.057299519 0.057299519 0.047939171 0.0020095941 + 21700 100 0.056900097 0.056900097 0.045799124 0.0017782068 + 21800 100 0.039847861 0.039847861 0.035138066 0.0018265057 + 21900 100 0.03919167 0.03919167 0.031815619 0.0012160098 + 22000 100 0.025499317 0.025499317 0.022126202 0.0010056809 + 22100 100 0.018956113 0.018956113 0.017843095 0.0016109368 + 22200 100 0.017337018 0.017337018 0.016063068 0.00042537508 + 22300 100 0.014785686 0.014785686 0.013007571 0.00049466367 + 22400 100 0.011754087 0.011754087 0.010399793 0.00042349151 + 22500 100 0.010362474 0.010362474 0.009077435 0.00025198478 + 22600 100 0.0089484896 0.0089484896 0.0079474121 0.00035239475 + 22700 100 0.0089936432 0.0089936432 0.0077908763 0.00018548371 + 22800 100 0.0068663718 0.0068663718 0.0064061667 0.00025641972 + 22900 100 0.0050272392 0.0050272392 0.0046676214 0.00040466013 + 23000 100 0.0049250142 0.0049250142 0.0044849467 0.00035704909 + 23100 100 0.0050508148 0.0050508148 0.0043117775 0.00030051828 + 23200 100 0.0037293467 0.0037293467 0.0033592517 0.00038108923 + 23300 100 0.0032823722 0.0032823722 0.0030511575 0.00040421775 + 23400 100 0.0026913866 0.0026913866 0.0025493429 9.2813733e-05 + 23500 100 0.0025590632 0.0025590632 0.0024466447 8.4695125e-05 + 23600 100 0.0025270441 0.0025270441 0.0024236554 8.4237376e-05 + 23700 100 0.0026406527 0.0026406527 0.0024501963 0.00015009901 + 23800 100 0.0024633391 0.0024633391 0.0023470594 3.8990761e-05 + 23900 100 0.0029505606 0.0029505606 0.0025122613 4.9810757e-05 + 24000 100 0.0019535519 0.0019535519 0.0019112421 3.5804751e-05 + 24100 100 0.0017505151 0.0017505151 0.001726233 2.380737e-05 + 24200 100 0.0015864857 0.0015864857 0.0015479949 1.963276e-05 + 24300 100 0.0014535898 0.0014535898 0.0014221262 3.6607862e-05 + 24400 100 0.0013744934 0.0013744934 0.0013523293 1.4522467e-05 + 24500 100 0.0013286378 0.0013286378 0.0013097089 3.2389792e-05 + 24600 100 0.0012093624 0.0012093624 0.0011617482 4.848694e-05 + 24700 100 0.0011817062 0.0011817062 0.0011409092 3.8898899e-05 + 24800 100 0.0011142524 0.0011142524 0.0010877723 1.4560662e-05 + 24900 100 0.0010941199 0.0010941199 0.0010614415 7.0209336e-05 + 25000 100 0.0010773559 0.0010773559 0.0010389783 1.3332279e-05 +Loop time of 0.0912137 on 1 procs for 5000 steps with 100 atoms + +Performance: 23680652.416 tau/day, 54816.325 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.010053 | 0.010053 | 0.010053 | 0.0 | 11.02 +Neigh | 0.017597 | 0.017597 | 0.017597 | 0.0 | 19.29 +Comm | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 1.02 +Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.55 +Modify | 0.056085 | 0.056085 | 0.056085 | 0.0 | 61.49 +Other | | 0.006052 | | | 6.63 + +Nlocal: 100 ave 100 max 100 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 143 ave 143 max 143 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 143 +Ave neighs/atom = 1.43 +Neighbor list builds = 289 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granregion/log.27Nov18.granregion.box.g++.4 b/examples/granregion/log.27Nov18.granregion.box.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..170c8be86709a1200112e4537e1001ccc92fca0d --- /dev/null +++ b/examples/granregion/log.27Nov18.granregion.box.g++.4 @@ -0,0 +1,475 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# pouring spheres into container box + +units lj +atom_style sphere +boundary f f f +dimension 3 +comm_modify vel yes + +region box block -10 10 -10 10 -10 10 units box +create_box 2 box +Created orthogonal box = (-10 -10 -10) to (10 10 10) + 1 by 2 by 2 MPI processor grid + +pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 +pair_coeff * * gran/hooke + +region container block -6 6 -6 6 -6 6 units box +fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 2 all nve/sphere +fix 3 all gravity 1.0 vector 0 0 -1 + +region slab block -2 2 -2 2 -2 2 units box +fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore +Particle insertion: 48 every 566 steps, 100 by step 1133 + +timestep 0.005 + +compute 1 all temp +compute_modify 1 dynamic/dof yes + +compute 2 all temp/sphere +compute_modify 2 dynamic/dof yes + +thermo 100 +thermo_style custom step atoms temp c_1 c_2 press +thermo_modify lost ignore +compute_modify thermo_temp dynamic/dof yes + +#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 +#dump_modify 2 pad 5 + +run 5000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 31 31 31 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke, perpetual + attributes: half, newton on, size + pair build: half/size/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 0.4834 | 0.4834 | 0.4834 Mbytes +Step Atoms Temp c_1 c_2 Press + 0 0 0 0 0 0 + 100 21 0.54270729 0.54270729 0.26473526 0.0013567682 + 200 21 0.87606961 0.87606961 0.42735103 0.002190174 + 300 21 1.1428374 1.1428374 0.55748167 0.0028570936 + 400 21 1.3543103 1.3543103 0.66829516 0.0033857758 + 500 21 1.0677786 1.0677786 0.53582407 0.0045048164 + 600 56 0.6744286 0.6744286 0.3502938 0.0047464584 + 700 56 0.75569283 0.75569283 0.39779462 0.0051953882 + 800 56 0.61597505 0.61597505 0.32943642 0.0086022783 + 900 56 0.65260802 0.65260802 0.34474044 0.0059298996 + 1000 56 0.51624952 0.51624952 0.28326898 0.0067827337 + 1100 56 0.46050076 0.46050076 0.25656319 0.0061891094 + 1200 81 0.39112346 0.39112346 0.21690172 0.0086559316 + 1300 81 0.33302617 0.33302617 0.19109398 0.0033381104 + 1400 81 0.3933533 0.3933533 0.21221692 0.004135078 + 1500 81 0.35495297 0.35495297 0.19925984 0.0037374946 + 1600 81 0.34150606 0.34150606 0.19025811 0.0053492835 + 1700 100 0.2561647 0.2561647 0.14186278 0.0090767057 + 1800 100 0.21124278 0.21124278 0.12154878 0.002854576 + 1900 100 0.21793955 0.21793955 0.12173867 0.0029049175 + 2000 100 0.25530858 0.25530858 0.13892272 0.0035528022 + 2100 100 0.24671805 0.24671805 0.13687782 0.0076812357 + 2200 100 0.22465212 0.22465212 0.12513612 0.0042526344 + 2300 100 0.19362805 0.19362805 0.10914275 0.0061175383 + 2400 100 0.061626039 0.061626039 0.045905953 0.0010393593 + 2500 100 0.052690575 0.052690575 0.038879745 0.0018543933 + 2600 100 0.037256691 0.037256691 0.02833916 0.0027683815 + 2700 100 0.033416362 0.033416362 0.024551243 0.00046725913 + 2800 100 0.019617758 0.019617758 0.014619416 0.00064550316 + 2900 100 0.012313874 0.012313874 0.0098188153 0.00033470181 + 3000 100 0.010948455 0.010948455 0.0087981878 0.00034401243 + 3100 100 0.009359431 0.009359431 0.0073642412 0.00045497356 + 3200 100 0.008129885 0.008129885 0.0061460516 0.00029944201 + 3300 100 0.0050682533 0.0050682533 0.0042692811 0.00026543293 + 3400 100 0.0031539312 0.0031539312 0.0027256511 0.00012475748 + 3500 100 0.0023621311 0.0023621311 0.0021691817 0.0001186392 + 3600 100 0.0018305354 0.0018305354 0.0018004128 0.00015926282 + 3700 100 0.0016522492 0.0016522492 0.0017231072 0.0002193159 + 3800 100 0.0011715102 0.0011715102 0.0012739973 0.0001747857 + 3900 100 0.0010607606 0.0010607606 0.0010974725 0.00012476088 + 4000 100 0.00087570802 0.00087570802 0.00095828935 6.5544103e-05 + 4100 100 0.00078598203 0.00078598203 0.00088068743 9.4560761e-05 + 4200 100 0.00088317454 0.00088317454 0.00092784605 8.1108122e-05 + 4300 100 0.0015013254 0.0015013254 0.0012069505 8.8289686e-05 + 4400 100 0.00070054041 0.00070054041 0.00079451193 5.195712e-05 + 4500 100 0.00096259073 0.00096259073 0.00091232511 3.4895669e-05 + 4600 100 0.00056641848 0.00056641848 0.00069083146 3.9657253e-05 + 4700 100 0.0005455099 0.0005455099 0.00064816699 2.8131762e-05 + 4800 100 0.00048254366 0.00048254366 0.00057192255 4.7914432e-05 + 4900 100 0.00037108125 0.00037108125 0.00048035333 6.4711817e-05 + 5000 100 0.00031290399 0.00031290399 0.00042398478 4.6025975e-05 +Loop time of 0.075416 on 4 procs for 5000 steps with 100 atoms + +Performance: 28641126.336 tau/day, 66298.904 timesteps/s +93.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0022948 | 0.0041364 | 0.0061705 | 2.8 | 5.48 +Neigh | 0.0043123 | 0.0057145 | 0.0070784 | 1.8 | 7.58 +Comm | 0.014259 | 0.018658 | 0.024313 | 3.3 | 24.74 +Output | 0.0011525 | 0.001404 | 0.0015383 | 0.4 | 1.86 +Modify | 0.0030508 | 0.014543 | 0.026602 | 9.5 | 19.28 +Other | | 0.03096 | | | 41.05 + +Nlocal: 25 ave 51 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 5.5 ave 12 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 39.75 ave 84 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 159 +Ave neighs/atom = 1.59 +Neighbor list builds = 310 +Dangerous builds = 0 + +region container delete +variable theta equal (step-5000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.733 | 5.734 Mbytes +Step Atoms Temp c_1 c_2 Press + 5000 100 0.00031290399 0.00031290399 0.00042398478 4.4282259e-05 + 5100 100 0.62661084 0.62661084 0.33840611 0.012020153 + 5200 100 0.67371678 0.67371678 0.36218522 0.0093514044 + 5300 100 0.75892331 0.75892331 0.4000747 0.010693252 + 5400 100 0.86207426 0.86207426 0.44630388 0.013540097 + 5500 100 0.96205334 0.96205334 0.49432848 0.017375079 + 5600 100 1.0261194 1.0261194 0.52203912 0.016045333 + 5700 100 1.0584366 1.0584366 0.53794336 0.018621676 + 5800 100 1.0881674 1.0881674 0.55300469 0.01930602 + 5900 100 1.1214233 1.1214233 0.56613492 0.021141141 + 6000 100 1.1666836 1.1666836 0.58759377 0.017655361 + 6100 100 1.1785775 1.1785775 0.59365148 0.01829443 + 6200 100 1.2092305 1.2092305 0.60798809 0.018752443 + 6300 100 1.2331787 1.2331787 0.62003386 0.020291021 + 6400 100 1.2561616 1.2561616 0.63143643 0.019899235 + 6500 100 1.284432 1.284432 0.6460504 0.02083284 + 6600 100 1.2678801 1.2678801 0.63882384 0.019456553 + 6700 100 1.2662641 1.2662641 0.63676836 0.020235578 + 6800 100 1.2785484 1.2785484 0.64129093 0.020335162 + 6900 100 1.2916608 1.2916608 0.64764298 0.020154225 + 7000 100 1.2907774 1.2907774 0.64724849 0.020550885 + 7100 100 1.3074473 1.3074473 0.65460147 0.020847362 + 7200 100 1.3124592 1.3124592 0.65641332 0.020897348 + 7300 100 1.3206191 1.3206191 0.66011491 0.021444077 + 7400 100 1.3273988 1.3273988 0.66350669 0.02129418 + 7500 100 1.3343911 1.3343911 0.66707269 0.021337376 + 7600 100 1.3368998 1.3368998 0.66869327 0.021415901 + 7700 100 1.330658 1.330658 0.66535295 0.021500761 + 7800 100 1.330801 1.330801 0.66555123 0.022806058 + 7900 100 1.3392828 1.3392828 0.66926796 0.02194009 + 8000 100 1.3432728 1.3432728 0.67142337 0.022393719 + 8100 100 1.3411612 1.3411612 0.66989302 0.022366895 + 8200 100 1.3427451 1.3427451 0.67054285 0.021966329 + 8300 100 1.3418147 1.3418147 0.67023132 0.022513459 + 8400 100 1.346493 1.346493 0.67247837 0.022705366 + 8500 100 1.3513958 1.3513958 0.6749092 0.022834077 + 8600 100 1.3520297 1.3520297 0.67506261 0.023227676 + 8700 100 1.3517157 1.3517157 0.67485073 0.023043414 + 8800 100 1.3530071 1.3530071 0.67547212 0.022933766 + 8900 100 1.3550454 1.3550454 0.67657277 0.022744182 + 9000 100 1.3554069 1.3554069 0.67673505 0.022802134 + 9100 100 1.3556675 1.3556675 0.67698335 0.022868449 + 9200 100 1.3534709 1.3534709 0.67600677 0.022537792 + 9300 100 1.3525103 1.3525103 0.67569499 0.022687849 + 9400 100 1.3612673 1.3612673 0.67967213 0.022703588 + 9500 100 1.3649439 1.3649439 0.68147385 0.023498539 + 9600 100 1.3629376 1.3629376 0.68063814 0.023515579 + 9700 100 1.3648924 1.3648924 0.68137104 0.023641856 + 9800 100 1.3662063 1.3662063 0.68196538 0.023576884 + 9900 100 1.3689695 1.3689695 0.68326751 0.023572622 + 10000 100 1.3701139 1.3701139 0.68383343 0.023720885 +Loop time of 0.174251 on 4 procs for 5000 steps with 100 atoms + +Performance: 12395939.906 tau/day, 28694.305 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0024631 | 0.010709 | 0.020461 | 8.0 | 6.15 +Neigh | 0.0078361 | 0.012368 | 0.016955 | 4.0 | 7.10 +Comm | 0.0059071 | 0.013641 | 0.023547 | 6.6 | 7.83 +Output | 0.0011749 | 0.0021775 | 0.0030091 | 1.4 | 1.25 +Modify | 0.015055 | 0.055709 | 0.097013 | 17.2 | 31.97 +Other | | 0.07965 | | | 45.71 + +Nlocal: 25 ave 51 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4.5 ave 10 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 49.25 ave 101 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 197 +Ave neighs/atom = 1.97 +Neighbor list builds = 627 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.733 | 5.734 Mbytes +Step Atoms Temp c_1 c_2 Press + 10000 100 1.3701139 1.3701139 0.68383343 0.023895921 + 10100 100 0.25960098 0.25960098 0.15183967 0.0049554084 + 10200 100 0.15017576 0.15017576 0.10081112 0.0045433238 + 10300 100 0.10129671 0.10129671 0.078049099 0.0014012658 + 10400 100 0.06742425 0.06742425 0.055603816 0.0010184792 + 10500 100 0.053446366 0.053446366 0.045338293 0.00089291689 + 10600 100 0.041898231 0.041898231 0.036081995 0.00060703885 + 10700 100 0.03580041 0.03580041 0.031118724 0.00067731964 + 10800 100 0.030933755 0.030933755 0.026372348 0.00039362325 + 10900 100 0.027278004 0.027278004 0.022868898 0.0003680788 + 11000 100 0.021566952 0.021566952 0.017994879 0.0013056062 + 11100 100 0.019143625 0.019143625 0.015833865 0.00050998112 + 11200 100 0.015659868 0.015659868 0.013119379 0.00012755696 + 11300 100 0.013554605 0.013554605 0.01147808 0.00027393437 + 11400 100 0.01204033 0.01204033 0.010273026 0.00033430792 + 11500 100 0.010958991 0.010958991 0.0093924566 0.00049023273 + 11600 100 0.01012553 0.01012553 0.0084556996 0.00021457333 + 11700 100 0.0083584131 0.0083584131 0.0071118766 7.7149089e-05 + 11800 100 0.007044883 0.007044883 0.0058675523 0.00036165381 + 11900 100 0.0059875106 0.0059875106 0.0050610372 7.4095443e-05 + 12000 100 0.0045180275 0.0045180275 0.0039006565 0.00014607704 + 12100 100 0.0036631356 0.0036631356 0.0031154279 7.031064e-05 + 12200 100 0.0034443424 0.0034443424 0.0029190637 0.00020974475 + 12300 100 0.0030853504 0.0030853504 0.0026315266 3.4873541e-05 + 12400 100 0.0025451749 0.0025451749 0.0022290833 0.00041551536 + 12500 100 0.0021624857 0.0021624857 0.0019127734 2.6760761e-05 + 12600 100 0.0020637862 0.0020637862 0.0018186641 4.9446655e-05 + 12700 100 0.0019889538 0.0019889538 0.0017604689 3.326943e-05 + 12800 100 0.0018706349 0.0018706349 0.0016669237 2.3327318e-05 + 12900 100 0.0017472824 0.0017472824 0.001579469 8.816765e-05 + 13000 100 0.0016034824 0.0016034824 0.0014549852 3.5407524e-05 + 13100 100 0.00151798 0.00151798 0.0013826659 1.8754149e-05 + 13200 100 0.0013049781 0.0013049781 0.0012137907 0.00015263775 + 13300 100 0.0012270536 0.0012270536 0.0011590841 4.77636e-06 + 13400 100 0.0011395128 0.0011395128 0.0010860297 2.5606328e-05 + 13500 100 0.0010858414 0.0010858414 0.0010486713 5.8563931e-05 + 13600 100 0.0010474389 0.0010474389 0.001015904 1.4319658e-05 + 13700 100 0.00099241549 0.00099241549 0.00097825038 1.2281142e-05 + 13800 100 0.00084449252 0.00084449252 0.00084141963 1.0451215e-05 + 13900 100 0.00084004792 0.00084004792 0.00083755495 3.7174162e-05 + 14000 100 0.00082183505 0.00082183505 0.00082027058 1.0170209e-05 + 14100 100 0.00082377076 0.00082377076 0.00080489795 1.181976e-05 + 14200 100 0.00076903208 0.00076903208 0.00076216608 4.4590341e-05 + 14300 100 0.00075173269 0.00075173269 0.00074828209 2.2134371e-05 + 14400 100 0.00074379148 0.00074379148 0.00074072001 1.5746014e-05 + 14500 100 0.00072454029 0.00072454029 0.0007174429 8.9830398e-06 + 14600 100 0.00072372648 0.00072372648 0.00071678769 9.1111512e-06 + 14700 100 0.00071541587 0.00071541587 0.00070893868 7.8446375e-05 + 14800 100 0.0006820307 0.0006820307 0.00066675502 8.4401299e-06 + 14900 100 0.00067050627 0.00067050627 0.00065751846 0.0001228548 + 15000 100 0.00064977132 0.00064977132 0.00062305247 7.8887775e-06 +Loop time of 0.0746691 on 4 procs for 5000 steps with 100 atoms + +Performance: 28927619.905 tau/day, 66962.083 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0021737 | 0.0042608 | 0.0063519 | 3.2 | 5.71 +Neigh | 0.0012126 | 0.0019009 | 0.0026193 | 1.6 | 2.55 +Comm | 0.0023425 | 0.0092477 | 0.016876 | 7.2 | 12.38 +Output | 0.0010619 | 0.0017995 | 0.0030522 | 1.8 | 2.41 +Modify | 0.00097013 | 0.017151 | 0.03415 | 12.3 | 22.97 +Other | | 0.04031 | | | 53.98 + +Nlocal: 25 ave 55 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Nghost: 3.75 ave 9 max 0 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Neighs: 42.5 ave 88 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 170 +Ave neighs/atom = 1.7 +Neighbor list builds = 97 +Dangerous builds = 0 + +region container delete +variable theta equal (step-15000)*(4.0*PI/5000) +region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.733 | 5.734 Mbytes +Step Atoms Temp c_1 c_2 Press + 15000 100 0.00064977132 0.00064977132 0.00062305247 7.9405607e-06 + 15100 100 1.0123899 1.0123899 0.66185504 0.014587215 + 15200 100 1.0332828 1.0332828 0.67443308 0.014002815 + 15300 100 1.0804076 1.0804076 0.72450056 0.016985272 + 15400 100 1.2868163 1.2868163 0.8708132 0.022190597 + 15500 100 1.5180471 1.5180471 0.99613124 0.026761866 + 15600 100 1.5422016 1.5422016 1.0021746 0.024490139 + 15700 100 1.7142241 1.7142241 1.0611146 0.0301368 + 15800 100 1.8747057 1.8747057 1.1207858 0.027612699 + 15900 100 1.9294819 1.9294819 1.1289025 0.027270228 + 16000 100 1.953275 1.953275 1.1264475 0.031568811 + 16100 100 2.0434228 2.0434228 1.1665365 0.026358952 + 16200 100 2.2129393 2.2129393 1.2448327 0.029613382 + 16300 100 2.2558224 2.2558224 1.2373264 0.028306021 + 16400 100 2.367398 2.367398 1.293448 0.029659303 + 16500 100 2.4221549 2.4221549 1.3198966 0.032541712 + 16600 100 2.510283 2.510283 1.3618001 0.034740544 + 16700 100 2.6776293 2.6776293 1.4508262 0.034556341 + 16800 100 2.8095841 2.8095841 1.5190571 0.035183782 + 16900 100 2.8485646 2.8485646 1.5344387 0.037153336 + 17000 100 3.0298285 3.0298285 1.6321623 0.040745906 + 17100 100 3.0218054 3.0218054 1.6187189 0.042082135 + 17200 100 3.1981705 3.1981705 1.7090597 0.041770208 + 17300 100 3.3178559 3.3178559 1.7723201 0.044604756 + 17400 100 3.3940903 3.3940903 1.8229846 0.049231759 + 17500 100 3.3274817 3.3274817 1.7870996 0.051649102 + 17600 100 3.3204358 3.3204358 1.791527 0.043875639 + 17700 100 3.2185649 3.2185649 1.7480866 0.049941218 + 17800 100 3.2507826 3.2507826 1.7727758 0.048622479 + 17900 100 3.2432767 3.2432767 1.7796296 0.044343902 + 18000 100 3.0841272 3.0841272 1.6978832 0.045344433 + 18100 100 3.0953909 3.0953909 1.699898 0.040070963 + 18200 100 3.1405704 3.1405704 1.7316463 0.042528194 + 18300 100 3.1904871 3.1904871 1.7555188 0.041141165 + 18400 100 3.3256779 3.3256779 1.8243767 0.043908318 + 18500 100 3.5161823 3.5161823 1.9150861 0.045165166 + 18600 100 3.5668273 3.5668273 1.9217975 0.048127705 + 18700 100 3.6648305 3.6648305 1.9685241 0.051205352 + 18800 100 3.9000502 3.9000502 2.0886668 0.05262835 + 18900 100 4.0217758 4.0217758 2.1465498 0.054502839 + 19000 100 3.8431174 3.8431174 2.0581611 0.054852333 + 19100 100 4.1721454 4.1721454 2.2221193 0.053831555 + 19200 100 3.9061181 3.9061181 2.096323 0.058077678 + 19300 100 4.0191085 4.0191085 2.1408069 0.05475437 + 19400 100 3.8840871 3.8840871 2.0887677 0.061905092 + 19500 100 3.8388062 3.8388062 2.0567095 0.051076414 + 19600 100 3.6331742 3.6331742 1.9574769 0.04748008 + 19700 100 3.6996954 3.6996954 1.9887285 0.053305043 + 19800 100 3.8649872 3.8649872 2.0827424 0.060484008 + 19900 100 3.8305733 3.8305733 2.0700281 0.052926584 + 20000 100 3.7948463 3.7948463 2.0657301 0.048516953 +Loop time of 0.156359 on 4 procs for 5000 steps with 100 atoms + +Performance: 13814330.011 tau/day, 31977.616 timesteps/s +94.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0040646 | 0.0058124 | 0.0074518 | 1.6 | 3.72 +Neigh | 0.014813 | 0.018389 | 0.020829 | 1.6 | 11.76 +Comm | 0.031892 | 0.034103 | 0.036658 | 1.0 | 21.81 +Output | 0.0013497 | 0.0019822 | 0.003484 | 2.0 | 1.27 +Modify | 0.031006 | 0.046878 | 0.056364 | 4.5 | 29.98 +Other | | 0.0492 | | | 31.46 + +Nlocal: 25 ave 37 max 10 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 3.75 ave 6 max 2 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 36.25 ave 57 max 9 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 145 +Ave neighs/atom = 1.45 +Neighbor list builds = 921 +Dangerous builds = 0 + +region container delete +region container block -6 6 -6 6 -6 6 units box +run 5000 +Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.734 | 5.734 Mbytes +Step Atoms Temp c_1 c_2 Press + 20000 100 3.7948463 3.7948463 2.0657301 0.048381317 + 20100 100 1.1359931 1.1359931 0.70170151 0.015300556 + 20200 100 0.87354617 0.87354617 0.55969299 0.012181983 + 20300 100 0.84424484 0.84424484 0.52849351 0.017724782 + 20400 100 0.82422562 0.82422562 0.50175766 0.0098154181 + 20500 100 0.83731289 0.83731289 0.49814627 0.010465327 + 20600 100 0.93125924 0.93125924 0.53803834 0.011624902 + 20700 100 1.0810919 1.0810919 0.60974741 0.01425935 + 20800 100 1.0646343 1.0646343 0.60037545 0.013418132 + 20900 100 1.0608055 1.0608055 0.58353908 0.015119612 + 21000 100 0.68173094 0.68173094 0.3941588 0.0099947535 + 21100 100 0.35407592 0.35407592 0.21306735 0.0043859494 + 21200 100 0.19247432 0.19247432 0.12989264 0.0031808422 + 21300 100 0.13493768 0.13493768 0.093987634 0.0025990872 + 21400 100 0.085735857 0.085735857 0.062091707 0.001434207 + 21500 100 0.074307566 0.074307566 0.05224051 0.0022163094 + 21600 100 0.069932382 0.069932382 0.045388838 0.0020296572 + 21700 100 0.041749712 0.041749712 0.031422931 0.001211155 + 21800 100 0.03378055 0.03378055 0.026248846 0.0020596463 + 21900 100 0.030608528 0.030608528 0.022868294 0.0016282878 + 22000 100 0.025632448 0.025632448 0.019606402 0.0011659657 + 22100 100 0.013785062 0.013785062 0.011561769 0.00069006322 + 22200 100 0.013139066 0.013139066 0.010559726 0.00038424576 + 22300 100 0.01455318 0.01455318 0.011094558 0.00054735929 + 22400 100 0.0096885414 0.0096885414 0.008012617 0.00055875777 + 22500 100 0.0081193116 0.0081193116 0.006802973 0.00052914932 + 22600 100 0.0057159621 0.0057159621 0.0048680253 0.00054864875 + 22700 100 0.0052344376 0.0052344376 0.0045511708 0.00026333033 + 22800 100 0.0054554177 0.0054554177 0.0045005479 0.0002085972 + 22900 100 0.0039455776 0.0039455776 0.0035287888 0.00022514017 + 23000 100 0.0042620461 0.0042620461 0.0035747729 0.00020030999 + 23100 100 0.0035303095 0.0035303095 0.0031995108 0.00016007298 + 23200 100 0.0029747457 0.0029747457 0.0027095904 0.00029775807 + 23300 100 0.0032404433 0.0032404433 0.002769389 0.00019627995 + 23400 100 0.0024965262 0.0024965262 0.0022343473 0.00018870133 + 23500 100 0.00251617 0.00251617 0.0022533604 0.0002661237 + 23600 100 0.0025923653 0.0025923653 0.0022887204 0.00018475201 + 23700 100 0.0023016545 0.0023016545 0.0019829032 0.00014888334 + 23800 100 0.0028358441 0.0028358441 0.0021790504 0.00064613131 + 23900 100 0.0016682403 0.0016682403 0.0014930521 8.8407075e-05 + 24000 100 0.0016341577 0.0016341577 0.0014597606 0.00011262081 + 24100 100 0.0015433636 0.0015433636 0.0013981581 8.364568e-05 + 24200 100 0.0015033978 0.0015033978 0.0013582013 8.4539006e-05 + 24300 100 0.0014513098 0.0014513098 0.0012943981 0.00010546194 + 24400 100 0.0013293352 0.0013293352 0.001206366 8.4967509e-05 + 24500 100 0.0013732518 0.0013732518 0.001202532 0.00014787559 + 24600 100 0.00091890041 0.00091890041 0.00084499923 0.00010080638 + 24700 100 0.00083467915 0.00083467915 0.00077071316 5.3934025e-05 + 24800 100 0.00080701934 0.00080701934 0.0007477161 5.3982095e-05 + 24900 100 0.00080620771 0.00080620771 0.0007471026 5.3581294e-05 + 25000 100 0.00080568604 0.00080568604 0.00074625735 5.3574637e-05 +Loop time of 0.0792506 on 4 procs for 5000 steps with 100 atoms + +Performance: 27255302.560 tau/day, 63090.978 timesteps/s +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0023611 | 0.0047854 | 0.0077851 | 3.4 | 6.04 +Neigh | 0.0042653 | 0.005571 | 0.0067258 | 1.5 | 7.03 +Comm | 0.0077977 | 0.013373 | 0.019515 | 4.4 | 16.87 +Output | 0.0010924 | 0.0017727 | 0.0030222 | 1.8 | 2.24 +Modify | 0.0023608 | 0.015964 | 0.030545 | 10.5 | 20.14 +Other | | 0.03778 | | | 47.68 + +Nlocal: 25 ave 50 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 5 ave 10 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 35.75 ave 78 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 143 +Ave neighs/atom = 1.43 +Neighbor list builds = 287 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/granregion/log.27Nov18.granregion.funnel.g++.1 b/examples/granregion/log.27Nov18.granregion.funnel.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..0268ed000ae965cad4d1da657811b558922846c3 --- /dev/null +++ b/examples/granregion/log.27Nov18.granregion.funnel.g++.1 @@ -0,0 +1,601 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# pour particles into cone-shaped funnel, settle them, let them run out bottom + +variable name string funnel_pour + +thermo_modify flush yes +units si +variable PI equal 3.141592653589 +variable seed equal 14314 + +############################################### +# Geometry-related parameters +############################################### + +variable xlo equal 10 +variable xhi equal 40 +variable ylo equal 10 +variable yhi equal 40 +variable zlo equal -20 +variable zhi equal 50 + +variable xc equal 25 +variable yc equal 25 + +variable zconehi equal 50 +variable zconelo equal 10 +variable zcyllo equal 0 +variable radconelo equal 2 +variable radconehi equal 20 + +################################################ +# Particle sizes +################################################ + +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable skin equal ${rhi} +variable skin equal 0.5 + +############################################### +# Granular contact parameters +############################################### + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable density equal 1.0 +variable EYoung equal 10^5 +variable Poisson equal 2.0/7.0 +variable GShear equal ${EYoung}/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+0.285714285714286)) + +variable gravity equal 1.0 + +variable reff equal 0.5*(${rhi}+${rlo}) +variable reff equal 0.5*(0.5+${rlo}) +variable reff equal 0.5*(0.5+0.25) +variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 +variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 +variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 + +## Typical way to set kn, kt, etc.: +variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) +variable kt equal 4.0*${GShear}/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) + +variable a equal (-2.0*log(${coeffRes})/${PI})^2 +variable a equal (-2.0*log(0.1)/${PI})^2 +variable a equal (-2.0*log(0.1)/3.141592653589)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 903.503751814138*0.5 + +variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) + +variable dt equal ${tcol}*0.05 +variable dt equal 0.00210943016014969*0.05 +timestep ${dt} +timestep 0.000105471508007485 + +############################################### +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton off +atom_style sphere + +boundary p p f + +region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 40 ${zlo} ${zhi} +region boxreg block 10 40 10 40 -20 ${zhi} +region boxreg block 10 40 10 40 -20 50 +create_box 1 boxreg +Created orthogonal box = (10 10 -20) to (40 40 50) + 1 by 1 by 1 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 +pair_coeff * * + +neighbor ${skin} bin +neighbor 0.5 bin +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 30, bins = 1 1 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +# insertion region for fix/pour + +region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box +region insreg cylinder z 25 ${yc} 10 30 50 side in units box +region insreg cylinder z 25 25 10 30 50 side in units box + +# define cone and cylinder regions - see lammps doc on region command +# note new open options + +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 2 + +region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open +region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 + +region hopreg union 2 conereg cylreg + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + + +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 +Particle insertion: 3000 every 59965 steps, 2000 by step 1 + +#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) +thermo_modify flush yes lost warn + +# Initial run to fill up the cone + +run 20000 +Per MPI rank memory allocation (min/avg/max) = 6.649 | 6.649 | 6.649 Mbytes +Step CPU Atoms KinEng + 0 0 0 -0 + 1000 0.63593698 2000 -0 + 2000 1.0282419 2000 -0 + 3000 1.4184453 2000 -0 + 4000 1.8055785 2000 -0 + 5000 2.1941335 2000 -0 + 6000 2.5804653 2000 -0 + 7000 2.9660621 2000 -0 + 8000 3.3506265 2000 -0 + 9000 3.7344413 2000 -0 + 10000 4.1212304 2000 -0 + 11000 4.5044594 2000 -0 + 12000 4.8875456 2000 -0 + 13000 5.2698007 2000 -0 + 14000 5.6527214 2000 -0 + 15000 6.0349295 2000 -0 + 16000 6.4172938 2000 -0 + 17000 6.8001184 2000 -0 + 18000 7.1826644 2000 -0 + 19000 7.5654378 2000 -0 + 20000 7.9511659 2000 -0 +Loop time of 7.95118 on 1 procs for 20000 steps with 2000 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.6189 | 0.6189 | 0.6189 | 0.0 | 7.78 +Neigh | 0.09361 | 0.09361 | 0.09361 | 0.0 | 1.18 +Comm | 0.016098 | 0.016098 | 0.016098 | 0.0 | 0.20 +Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.01 +Modify | 6.9973 | 6.9973 | 6.9973 | 0.0 | 88.00 +Other | | 0.2248 | | | 2.83 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1537 ave 1537 max 1537 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1537 +Ave neighs/atom = 0.7685 +Neighbor list builds = 69 +Dangerous builds = 0 +unfix ins +run 150000 +Per MPI rank memory allocation (min/avg/max) = 12.77 | 12.77 | 12.77 Mbytes +Step CPU Atoms KinEng + 20000 0 2000 6443.7665 + 21000 0.3826313 2000 6572.3531 + 22000 0.76688981 2000 6723.8376 + 23000 1.1534231 2000 6853.1812 + 24000 1.5391715 2000 6976.0209 + 25000 1.9263508 2000 7096.9955 + 26000 2.3168406 2000 7215.5795 + 27000 2.7065961 2000 7349.2382 + 28000 3.096664 2000 7471.8719 + 29000 3.4905531 2000 7574.8228 + 30000 3.8877606 2000 7659.3836 + 31000 4.2839894 2000 7703.6856 + 32000 4.6859732 2000 7644.279 + 33000 5.0932801 2000 7526.6944 + 34000 5.5045564 2000 7370.0821 + 35000 5.9206297 2000 7193.0457 + 36000 6.343729 2000 6990.9899 + 37000 6.7719142 2000 6849.2841 + 38000 7.2016783 2000 6701.7433 + 39000 7.6354482 2000 6538.9557 + 40000 8.078445 2000 6381.9346 + 41000 8.5191586 2000 6217.5253 + 42000 8.9630713 2000 6093.5344 + 43000 9.4097741 2000 5943.0479 + 44000 9.8652256 2000 5841.0782 + 45000 10.331057 2000 5652.8319 + 46000 10.803253 2000 5476.1466 + 47000 11.278766 2000 5267.7855 + 48000 11.759121 2000 5131.4036 + 49000 12.248896 2000 4972.7696 + 50000 12.747719 2000 4867.0868 + 51000 13.246704 2000 4681.897 + 52000 13.757842 2000 4506.8185 + 53000 14.276078 2000 4346.8045 + 54000 14.795933 2000 4193.8194 + 55000 15.311241 2000 4058.2049 + 56000 15.828737 2000 3879.0325 + 57000 16.359453 2000 3696.3154 + 58000 16.905406 2000 3504.0399 + 59000 17.460454 2000 3284.6522 + 60000 18.027276 2000 3061.0727 + 61000 18.586931 2000 2874.2926 + 62000 19.158563 2000 2653.0722 + 63000 19.738442 2000 2437.4941 + 64000 20.331411 2000 2124.1876 + 65000 20.936204 2000 1864.5661 + 66000 21.547443 2000 1610.2335 + 67000 22.166888 2000 1390.0428 + 68000 22.789106 2000 1163.7679 + 69000 23.416016 2000 933.0928 + 70000 24.038879 2000 745.66667 + 71000 24.663115 2000 605.58458 + 72000 25.294193 2000 444.31183 + 73000 25.932019 2000 357.19162 + 74000 26.568184 2000 291.16762 + 75000 27.203393 2000 230.58362 + 76000 27.836079 2000 197.59502 + 77000 28.467344 2000 166.55702 + 78000 29.099997 2000 139.89052 + 79000 29.741694 2000 117.1145 + 80000 30.388097 2000 100.12353 + 81000 31.036193 2000 85.233155 + 82000 31.688463 2000 71.145302 + 83000 32.343411 2000 61.545348 + 84000 32.999346 2000 54.099358 + 85000 33.652976 2000 46.922028 + 86000 34.306931 2000 41.606645 + 87000 34.967787 2000 37.462793 + 88000 35.633721 2000 33.698298 + 89000 36.310035 2000 29.340455 + 90000 36.995441 2000 26.072122 + 91000 37.67904 2000 23.20848 + 92000 38.367699 2000 21.015862 + 93000 39.058641 2000 20.134175 + 94000 39.749342 2000 19.196075 + 95000 40.442651 2000 18.285127 + 96000 41.140177 2000 17.476411 + 97000 41.840761 2000 16.55882 + 98000 42.543845 2000 15.444541 + 99000 43.256415 2000 14.41642 + 100000 43.97382 2000 13.818738 + 101000 44.684596 2000 12.878373 + 102000 45.401082 2000 12.11804 + 103000 46.120936 2000 11.016885 + 104000 46.83935 2000 10.531044 + 105000 47.559419 2000 10.46735 + 106000 48.286016 2000 10.246007 + 107000 49.012266 2000 9.6423041 + 108000 49.74013 2000 9.3948808 + 109000 50.471961 2000 9.5178141 + 110000 51.206152 2000 9.4143884 + 111000 51.939123 2000 9.5058226 + 112000 52.673443 2000 9.6911516 + 113000 53.410485 2000 9.7756849 + 114000 54.152537 2000 9.3876232 + 115000 54.891784 2000 8.6725333 + 116000 55.631474 2000 8.6691065 + 117000 56.371762 2000 8.0156055 + 118000 57.110131 2000 7.9150786 + 119000 57.8533 2000 7.5310892 + 120000 58.599064 2000 7.2940498 + 121000 59.340753 2000 6.8347898 + 122000 60.084676 2000 6.696484 + 123000 60.826952 2000 6.7799146 + 124000 61.569413 2000 6.7901567 + 125000 62.316334 2000 6.7532108 + 126000 63.061374 2000 6.762162 + 127000 63.806385 2000 6.6317366 + 128000 64.555969 2000 6.8246399 + 129000 65.308131 2000 6.9130358 + 130000 66.060967 2000 7.1750566 + 131000 66.809725 2000 6.9507379 + 132000 67.559796 2000 6.7987445 + 133000 68.314249 2000 6.8535775 + 134000 69.065513 2000 7.0255144 + 135000 69.817604 2000 6.7381064 + 136000 70.572079 2000 6.5567748 + 137000 71.324444 2000 6.2655395 + 138000 72.079147 2000 6.1923013 + 139000 72.831323 2000 6.0958081 + 140000 73.59117 2000 5.9185709 + 141000 74.343753 2000 5.9151241 + 142000 75.096509 2000 5.4743035 + 143000 75.852151 2000 5.438642 + 144000 76.605005 2000 4.6646664 + 145000 77.357571 2000 4.6899837 + 146000 78.113125 2000 4.5357917 + 147000 78.867751 2000 4.5993842 + 148000 79.625344 2000 4.7076884 + 149000 80.37992 2000 4.8306642 + 150000 81.143175 2000 4.8282147 + 151000 81.899326 2000 4.546308 + 152000 82.658645 2000 4.6700755 + 153000 83.41837 2000 4.7557633 + 154000 84.17509 2000 4.9004538 + 155000 84.934161 2000 5.0552949 + 156000 85.695466 2000 4.0672495 + 157000 86.453115 2000 3.5819543 + 158000 87.212663 2000 3.3533477 + 159000 87.967768 2000 3.3281001 + 160000 88.729631 2000 3.0831743 + 161000 89.498983 2000 3.0519269 + 162000 90.259424 2000 3.0951675 + 163000 91.019656 2000 2.9868352 + 164000 91.776359 2000 2.9195788 + 165000 92.536374 2000 2.5637813 + 166000 93.296332 2000 2.5553272 + 167000 94.05653 2000 2.0752912 + 168000 94.814559 2000 1.9689845 + 169000 95.576005 2000 1.9117916 + 170000 96.337863 2000 1.8568914 +Loop time of 96.3379 on 1 procs for 150000 steps with 2000 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 37.121 | 37.121 | 37.121 | 0.0 | 38.53 +Neigh | 0.8454 | 0.8454 | 0.8454 | 0.0 | 0.88 +Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.12 +Output | 0.004431 | 0.004431 | 0.004431 | 0.0 | 0.00 +Modify | 56.517 | 56.517 | 56.517 | 0.0 | 58.67 +Other | | 1.735 | | | 1.80 + +Nlocal: 2000 ave 2000 max 2000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 15524 ave 15524 max 15524 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15524 +Ave neighs/atom = 7.762 +Neighbor list builds = 388 +Dangerous builds = 0 + +# remove "plug" - need to redefine cylinder region & union + +region cylreg delete +region hopreg delete +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 + +region hopreg union 2 cylreg conereg + +unfix hopper3 +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +run 100000 +Per MPI rank memory allocation (min/avg/max) = 18.64 | 18.64 | 18.64 Mbytes +Step CPU Atoms KinEng + 170000 0 2000 1.8568914 + 171000 0.75704765 2000 2.4011583 + 172000 1.5101345 2000 3.176628 + 173000 2.2556529 2000 4.5364486 + 174000 2.9946566 2000 6.5494125 + 175000 3.7253478 2000 9.1934319 + 176000 4.4570525 2000 12.25765 + 177000 5.1876664 2000 15.799657 + 178000 5.9178619 2000 19.982558 + 179000 6.6439464 2000 24.927165 + 180000 7.3749168 2000 30.428362 + 181000 8.1011977 2000 36.74232 + 182000 8.8207343 2000 43.820448 + 183000 9.5397925 2000 50.903222 + 184000 10.253098 2000 59.425781 + 185000 10.965505 2000 69.143119 + 186000 11.673319 2000 79.210705 + 187000 12.373966 2000 90.411346 + 188000 13.075475 2000 102.35389 + 189000 13.770632 2000 114.93888 + 190000 14.469445 2000 128.63341 + 191000 15.158381 2000 143.44526 + 192000 15.846267 2000 159.04574 + 193000 16.527754 2000 174.3114 + 194000 17.204808 2000 190.42123 + 195000 17.881059 2000 207.70459 + 196000 18.556555 2000 224.90931 + 197000 19.229818 2000 242.64914 + 198000 19.905086 2000 261.48312 + 199000 20.578518 2000 281.28308 + 200000 21.25632 2000 302.95108 + 201000 21.921347 2000 325.95534 + 202000 22.583873 2000 350.6874 + 203000 23.244724 2000 376.31773 + 204000 23.904842 2000 404.21947 + 205000 24.562788 2000 432.96116 + 206000 25.217762 2000 462.4113 + 207000 25.875814 2000 491.91207 + 208000 26.531285 2000 522.15395 + 209000 27.184766 2000 553.1024 + 210000 27.842961 2000 585.7133 + 211000 28.489339 2000 619.96357 + 212000 29.139612 2000 653.96189 + 213000 29.783866 2000 689.8027 + 214000 30.426881 2000 727.28401 + 215000 31.06706 2000 766.40354 + 216000 31.706399 2000 805.65433 + 217000 32.343033 2000 845.40981 + 218000 32.989384 2000 884.24637 + 219000 33.633664 2000 923.5998 + 220000 34.285172 2000 965.01779 + 221000 34.931959 2000 1009.1763 + 222000 35.571624 2000 1054.7789 + 223000 36.207868 2000 1101.9922 + 224000 36.836062 2000 1151.1205 + 225000 37.464514 2000 1201.3979 + 226000 38.09746 2000 1252.4054 + 227000 38.732507 1999 1296.6784 + 228000 39.371367 1997 1342.3466 + 229000 40.012553 1992 1368.8559 + 230000 40.652111 1977 1360.2259 + 231000 41.275478 1965 1340.3793 + 232000 41.892734 1953 1318.8318 + 233000 42.50588 1938 1295.5667 + 234000 43.121427 1924 1270.0641 + 235000 43.740727 1914 1258.296 + 236000 44.359241 1902 1224.3945 + 237000 44.979463 1899 1248.3905 + 238000 45.597358 1885 1206.9229 + 239000 46.210114 1875 1195.5429 + 240000 46.818148 1861 1142.6591 + 241000 47.411079 1851 1131.5523 + 242000 48.002522 1841 1116.8741 + 243000 48.594254 1830 1099.9978 + 244000 49.191798 1822 1078.6068 + 245000 49.791332 1814 1072.1498 + 246000 50.389728 1803 1020.7842 + 247000 50.984212 1794 1000.1936 + 248000 51.571047 1781 942.02462 + 249000 52.149428 1772 916.83697 + 250000 52.726202 1758 825.10751 + 251000 53.29913 1748 789.06351 + 252000 53.871912 1739 753.92258 + 253000 54.441009 1729 697.83686 + 254000 55.010203 1718 648.98541 + 255000 55.573602 1710 620.38129 + 256000 56.134709 1705 622.43466 + 257000 56.701827 1700 595.79102 + 258000 57.264463 1698 608.49223 + 259000 57.827817 1695 614.0119 + 260000 58.398994 1690 601.50438 + 261000 58.964611 1687 608.5892 + 262000 59.526765 1683 597.07884 + 263000 60.082729 1682 618.65041 + 264000 60.640105 1678 615.47784 + 265000 61.195717 1675 605.27658 + 266000 61.751087 1671 583.69853 + 267000 62.305546 1669 600.11043 + 268000 62.86105 1666 598.79807 + 269000 63.417551 1663 588.40338 + 270000 63.974486 1660 579.59387 +Loop time of 63.9745 on 1 procs for 100000 steps with 1660 atoms + +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 26.514 | 26.514 | 26.514 | 0.0 | 41.44 +Neigh | 0.60324 | 0.60324 | 0.60324 | 0.0 | 0.94 +Comm | 0.075881 | 0.075881 | 0.075881 | 0.0 | 0.12 +Output | 0.0029137 | 0.0029137 | 0.0029137 | 0.0 | 0.00 +Modify | 35.686 | 35.686 | 35.686 | 0.0 | 55.78 +Other | | 1.092 | | | 1.71 + +Nlocal: 1660 ave 1660 max 1660 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 11681 ave 11681 max 11681 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 11681 +Ave neighs/atom = 7.03675 +Neighbor list builds = 249 +Dangerous builds = 0 +Total wall time: 0:02:48 diff --git a/examples/granregion/log.27Nov18.granregion.funnel.g++.4 b/examples/granregion/log.27Nov18.granregion.funnel.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..67c307d2124489265f9ef078e92e5ba2a51ff421 --- /dev/null +++ b/examples/granregion/log.27Nov18.granregion.funnel.g++.4 @@ -0,0 +1,601 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +# pour particles into cone-shaped funnel, settle them, let them run out bottom + +variable name string funnel_pour + +thermo_modify flush yes +units si +variable PI equal 3.141592653589 +variable seed equal 14314 + +############################################### +# Geometry-related parameters +############################################### + +variable xlo equal 10 +variable xhi equal 40 +variable ylo equal 10 +variable yhi equal 40 +variable zlo equal -20 +variable zhi equal 50 + +variable xc equal 25 +variable yc equal 25 + +variable zconehi equal 50 +variable zconelo equal 10 +variable zcyllo equal 0 +variable radconelo equal 2 +variable radconehi equal 20 + +################################################ +# Particle sizes +################################################ + +variable rlo equal 0.25 +variable rhi equal 0.5 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.25 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.5 + +variable skin equal ${rhi} +variable skin equal 0.5 + +############################################### +# Granular contact parameters +############################################### + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable density equal 1.0 +variable EYoung equal 10^5 +variable Poisson equal 2.0/7.0 +variable GShear equal ${EYoung}/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+${Poisson})) +variable GShear equal 100000/(2*(1+0.285714285714286)) + +variable gravity equal 1.0 + +variable reff equal 0.5*(${rhi}+${rlo}) +variable reff equal 0.5*(0.5+${rlo}) +variable reff equal 0.5*(0.5+0.25) +variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*${PI}*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 +variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 +variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} +variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 +variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} +variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 + +## Typical way to set kn, kt, etc.: +variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) +variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) +variable kt equal 4.0*${GShear}/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-${Poisson}) +variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) + +variable a equal (-2.0*log(${coeffRes})/${PI})^2 +variable a equal (-2.0*log(0.1)/${PI})^2 +variable a equal (-2.0*log(0.1)/3.141592653589)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 903.503751814138*0.5 + +variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) +variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) + +variable dt equal ${tcol}*0.05 +variable dt equal 0.00210943016014969*0.05 +timestep ${dt} +timestep 0.000105471508007485 + +############################################### +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton off +atom_style sphere + +boundary p p f + +region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} +region boxreg block 10 40 10 40 ${zlo} ${zhi} +region boxreg block 10 40 10 40 -20 ${zhi} +region boxreg block 10 40 10 40 -20 50 +create_box 1 boxreg +Created orthogonal box = (10 10 -20) to (40 40 50) + 1 by 1 by 4 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 +pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 +pair_coeff * * + +neighbor ${skin} bin +neighbor 0.5 bin +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 30, bins = 1 1 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +# insertion region for fix/pour + +region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box +region insreg cylinder z 25 ${yc} 10 30 50 side in units box +region insreg cylinder z 25 25 10 30 50 side in units box + +# define cone and cylinder regions - see lammps doc on region command +# note new open options + +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 2 + +region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open +region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 +region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 + +region hopreg union 2 conereg cylreg + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + + +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} +fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 +Particle insertion: 3000 every 59965 steps, 2000 by step 1 + +#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) +thermo_modify flush yes lost warn + +# Initial run to fill up the cone + +run 20000 +Per MPI rank memory allocation (min/avg/max) = 6.05 | 6.05 | 6.05 Mbytes +Step CPU Atoms KinEng + 0 0 0 -0 + 1000 0.63366675 2000 -0 + 2000 1.0221362 2000 -0 + 3000 1.3905275 2000 -0 + 4000 1.7514329 2000 -0 + 5000 2.1040537 2000 -0 + 6000 2.4468088 2000 -0 + 7000 2.7853072 2000 -0 + 8000 3.1109948 2000 -0 + 9000 3.4281557 2000 -0 + 10000 3.7435207 2000 -0 + 11000 3.8612552 2000 -0 + 12000 3.9786677 2000 -0 + 13000 4.0988154 2000 -0 + 14000 4.2249811 2000 -0 + 15000 4.3562138 2000 -0 + 16000 4.4940333 2000 -0 + 17000 4.6394637 2000 -0 + 18000 4.7909062 2000 -0 + 19000 4.9482198 2000 -0 + 20000 5.1116607 2000 -0 +Loop time of 5.11176 on 4 procs for 20000 steps with 2000 atoms + +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.050997 | 0.14884 | 0.36048 | 32.0 | 2.91 +Neigh | 0.01374 | 0.025199 | 0.043743 | 7.0 | 0.49 +Comm | 0.063387 | 0.1781 | 0.29748 | 22.6 | 3.48 +Output | 0.0016627 | 0.0060938 | 0.015082 | 6.8 | 0.12 +Modify | 1.1198 | 1.987 | 3.7195 | 72.6 | 38.87 +Other | | 2.767 | | | 54.12 + +Nlocal: 500 ave 505 max 493 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Nghost: 159.25 ave 254 max 71 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 397.5 ave 616 max 214 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 1590 +Ave neighs/atom = 0.795 +Neighbor list builds = 69 +Dangerous builds = 0 +unfix ins +run 150000 +Per MPI rank memory allocation (min/avg/max) = 12.37 | 12.51 | 12.7 Mbytes +Step CPU Atoms KinEng + 20000 0 2000 6443.7665 + 21000 0.11261106 2000 6572.3531 + 22000 0.23091817 2000 6723.8376 + 23000 0.35577631 2000 6853.1812 + 24000 0.48790455 2000 6976.0209 + 25000 0.63509274 2000 7096.9955 + 26000 0.78251743 2000 7215.5795 + 27000 0.93707466 2000 7349.2382 + 28000 1.1032445 2000 7471.8719 + 29000 1.2721858 2000 7574.8228 + 30000 1.449265 2000 7659.3836 + 31000 1.5742557 2000 7703.6856 + 32000 1.7076068 2000 7644.279 + 33000 1.8527873 2000 7526.6944 + 34000 2.009855 2000 7370.0821 + 35000 2.1766446 2000 7193.0459 + 36000 2.3557482 2000 6990.9912 + 37000 2.5468907 2000 6849.286 + 38000 2.7480681 2000 6701.7548 + 39000 2.9574037 2000 6538.6915 + 40000 3.1807711 2000 6382.3209 + 41000 3.3486595 2000 6216.424 + 42000 3.5162592 2000 6091.29 + 43000 3.687057 2000 5945.3256 + 44000 3.8662596 2000 5840.875 + 45000 4.0557241 2000 5649.763 + 46000 4.2541051 2000 5476.2837 + 47000 4.4571214 2000 5277.0701 + 48000 4.6628008 2000 5123.9796 + 49000 4.8686502 2000 4968.3344 + 50000 5.0788848 2000 4869.5754 + 51000 5.2552598 2000 4704.8517 + 52000 5.4428713 2000 4522.8978 + 53000 5.6520596 2000 4393.8047 + 54000 5.8613031 2000 4235.438 + 55000 6.0776098 2000 4082.3073 + 56000 6.2998042 2000 3901.0483 + 57000 6.5321434 2000 3718.0882 + 58000 6.7745438 2000 3504.621 + 59000 7.0237701 2000 3285.7484 + 60000 7.2791855 2000 3047.3386 + 61000 7.489058 2000 2875.4032 + 62000 7.7044094 2000 2647.83 + 63000 7.9194827 2000 2396.5343 + 64000 8.1429474 2000 2107.2113 + 65000 8.3745618 2000 1858.1977 + 66000 8.610673 2000 1615.8096 + 67000 8.8505244 2000 1416.5065 + 68000 9.0955915 2000 1206.8534 + 69000 9.3609676 2000 953.93974 + 70000 9.6382594 2000 766.9148 + 71000 9.8719468 2000 611.45063 + 72000 10.095534 2000 464.94805 + 73000 10.317962 2000 364.31415 + 74000 10.547287 2000 298.77524 + 75000 10.764052 2000 245.73022 + 76000 10.978769 2000 207.8035 + 77000 11.199921 2000 179.1305 + 78000 11.410296 2000 151.21032 + 79000 11.624499 2000 124.49675 + 80000 11.849562 2000 106.71504 + 81000 12.077449 2000 93.299034 + 82000 12.306904 2000 81.220408 + 83000 12.539016 2000 67.383955 + 84000 12.773108 2000 57.287165 + 85000 13.009487 2000 49.255887 + 86000 13.252544 2000 44.082536 + 87000 13.502564 2000 40.193574 + 88000 13.747198 2000 36.903867 + 89000 13.993028 2000 33.55332 + 90000 14.240036 2000 30.730912 + 91000 14.472719 2000 28.650574 + 92000 14.708542 2000 26.377609 + 93000 14.948106 2000 24.433165 + 94000 15.186653 2000 22.933076 + 95000 15.428022 2000 22.31788 + 96000 15.676323 2000 20.829124 + 97000 15.916326 2000 19.401354 + 98000 16.160197 2000 18.943699 + 99000 16.404796 2000 17.690599 + 100000 16.659731 2000 17.215943 + 101000 16.904498 2000 15.948087 + 102000 17.150993 2000 15.140324 + 103000 17.39584 2000 14.885674 + 104000 17.643707 2000 14.414752 + 105000 17.889343 2000 14.270676 + 106000 18.136159 2000 13.943799 + 107000 18.383653 2000 13.840145 + 108000 18.630952 2000 12.826341 + 109000 18.878218 2000 12.209012 + 110000 19.125558 2000 11.916194 + 111000 19.3726 2000 11.970849 + 112000 19.621494 2000 11.56909 + 113000 19.869978 2000 11.390562 + 114000 20.123402 2000 11.276545 + 115000 20.370963 2000 11.171298 + 116000 20.619975 2000 11.686225 + 117000 20.869585 2000 11.379805 + 118000 21.118875 2000 10.539511 + 119000 21.36837 2000 10.064595 + 120000 21.629511 2000 10.003722 + 121000 21.877867 2000 9.6974586 + 122000 22.127922 2000 9.7156209 + 123000 22.378215 2000 9.615256 + 124000 22.630463 2000 8.8979008 + 125000 22.882154 2000 8.2220003 + 126000 23.135763 2000 8.3153866 + 127000 23.392389 2000 8.0945497 + 128000 23.645521 2000 7.8942467 + 129000 23.89965 2000 7.4794776 + 130000 24.153195 2000 7.3635341 + 131000 24.406239 2000 7.5757743 + 132000 24.66016 2000 7.7047492 + 133000 24.914093 2000 8.0142133 + 134000 25.173429 2000 8.1716714 + 135000 25.433318 2000 7.7803343 + 136000 25.692997 2000 6.3545482 + 137000 25.947787 2000 6.313769 + 138000 26.200427 2000 6.4948596 + 139000 26.452514 2000 6.6183259 + 140000 26.714963 2000 6.7922281 + 141000 26.968235 2000 7.0752448 + 142000 27.220962 2000 7.2328717 + 143000 27.474819 2000 7.626453 + 144000 27.728029 2000 7.4576787 + 145000 27.981958 2000 7.124435 + 146000 28.236591 2000 7.2581589 + 147000 28.489842 2000 7.0622049 + 148000 28.744432 2000 7.1672801 + 149000 28.998739 2000 7.3248363 + 150000 29.253511 2000 7.0092266 + 151000 29.50567 2000 6.8124438 + 152000 29.759836 2000 6.9808705 + 153000 30.015359 2000 7.1516731 + 154000 30.275488 2000 6.6245443 + 155000 30.533407 2000 5.5867165 + 156000 30.788683 2000 5.318949 + 157000 31.043126 2000 5.1195805 + 158000 31.297011 2000 5.2045485 + 159000 31.551327 2000 5.24992 + 160000 31.807728 2000 5.3270577 + 161000 32.061371 2000 4.995281 + 162000 32.315467 2000 5.0755874 + 163000 32.57628 2000 5.0788135 + 164000 32.83119 2000 4.5917317 + 165000 33.085634 2000 4.6255452 + 166000 33.344148 2000 4.2563299 + 167000 33.599342 2000 3.3808566 + 168000 33.853488 2000 3.218931 + 169000 34.121464 2000 3.0839289 + 170000 34.378727 2000 3.0358838 +Loop time of 34.3788 on 4 procs for 150000 steps with 2000 atoms + +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.5861 | 10.058 | 12.152 | 68.4 | 29.26 +Neigh | 0.17612 | 0.25274 | 0.30005 | 9.2 | 0.74 +Comm | 1.5024 | 2.6626 | 3.4174 | 44.9 | 7.74 +Output | 0.006542 | 0.019532 | 0.046425 | 11.5 | 0.06 +Modify | 11.945 | 14.674 | 16.29 | 42.7 | 42.68 +Other | | 6.711 | | | 19.52 + +Nlocal: 500 ave 508 max 489 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Nghost: 446.75 ave 708 max 191 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 4498 ave 5441 max 3786 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 17992 +Ave neighs/atom = 8.996 +Neighbor list builds = 403 +Dangerous builds = 0 + +# remove "plug" - need to redefine cylinder region & union + +region cylreg delete +region hopreg delete +region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open +region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 +region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 + +region hopreg union 2 cylreg conereg + +unfix hopper3 +fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg +fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg + +run 100000 +Per MPI rank memory allocation (min/avg/max) = 13.68 | 15.35 | 16.59 Mbytes +Step CPU Atoms KinEng + 170000 0 2000 3.0358838 + 171000 0.25455499 2000 3.7725185 + 172000 0.50768304 2000 4.727285 + 173000 0.76122355 2000 5.9840449 + 174000 1.0141416 2000 8.0335022 + 175000 1.2750733 2000 10.177259 + 176000 1.5277736 2000 13.655163 + 177000 1.7810826 2000 17.987975 + 178000 2.0348532 2000 23.266471 + 179000 2.2915859 2000 29.266364 + 180000 2.547174 2000 35.84089 + 181000 2.8009758 2000 43.130989 + 182000 3.0531759 2000 51.177142 + 183000 3.3130636 2000 60.031831 + 184000 3.5651338 2000 69.52374 + 185000 3.8185399 2000 79.941907 + 186000 4.070199 2000 91.195382 + 187000 4.3204038 2000 102.1696 + 188000 4.5699775 2000 112.73657 + 189000 4.8184452 2000 123.57252 + 190000 5.0653601 2000 135.59942 + 191000 5.3119307 2000 147.37757 + 192000 5.5574484 2000 159.12931 + 193000 5.8029084 2000 170.90271 + 194000 6.0463562 2000 185.71189 + 195000 6.2883332 2000 201.83733 + 196000 6.5281694 2000 218.30785 + 197000 6.7682493 2000 236.05694 + 198000 7.0084231 2000 255.23099 + 199000 7.2519951 2000 273.94566 + 200000 7.5010133 2000 293.91107 + 201000 7.7396591 2000 316.52142 + 202000 7.9784184 2000 340.91391 + 203000 8.224021 2000 364.81801 + 204000 8.4597676 2000 390.06478 + 205000 8.6934731 2000 415.90918 + 206000 8.9342225 2000 441.0995 + 207000 9.1714027 2000 467.40314 + 208000 9.4081488 2000 494.93631 + 209000 9.6457636 2000 524.70539 + 210000 9.8831718 2000 556.52058 + 211000 10.118018 2000 589.36821 + 212000 10.3541 2000 622.6887 + 213000 10.587226 2000 657.05888 + 214000 10.820744 2000 691.14292 + 215000 11.055785 2000 726.94959 + 216000 11.298702 2000 762.92802 + 217000 11.534793 2000 801.23648 + 218000 11.769849 2000 841.1559 + 219000 12.000917 2000 882.4342 + 220000 12.232812 2000 924.8466 + 221000 12.461166 2000 968.86229 + 222000 12.698451 2000 1013.1381 + 223000 12.930287 2000 1058.2988 + 224000 13.172862 2000 1105.2911 + 225000 13.405001 2000 1152.8617 + 226000 13.633187 1999 1197.6777 + 227000 13.857126 1998 1243.1211 + 228000 14.079622 1992 1262.1402 + 229000 14.303362 1987 1281.9162 + 230000 14.530392 1973 1264.0674 + 231000 14.756486 1964 1277.8347 + 232000 14.984495 1953 1266.7926 + 233000 15.213102 1940 1244.0038 + 234000 15.441666 1925 1206.4472 + 235000 15.667547 1914 1193.33 + 236000 15.895047 1901 1160.4096 + 237000 16.120833 1890 1141.6816 + 238000 16.346628 1883 1149.1584 + 239000 16.573303 1877 1141.7514 + 240000 16.801035 1871 1146.8662 + 241000 17.024775 1866 1152.561 + 242000 17.248651 1858 1148.2529 + 243000 17.47241 1847 1114.7239 + 244000 17.70222 1832 1070.9996 + 245000 17.926477 1824 1066.7549 + 246000 18.157588 1813 1027.1865 + 247000 18.378868 1804 1011.5024 + 248000 18.599988 1797 993.10451 + 249000 18.819007 1787 951.89778 + 250000 19.044634 1777 926.30475 + 251000 19.254408 1764 875.07091 + 252000 19.465788 1755 824.89358 + 253000 19.676327 1742 742.51957 + 254000 19.887648 1731 708.30958 + 255000 20.094912 1722 690.09761 + 256000 20.299963 1713 638.00218 + 257000 20.506153 1705 596.86839 + 258000 20.713994 1701 583.71937 + 259000 20.919755 1691 549.0049 + 260000 21.123122 1688 549.4278 + 261000 21.332215 1684 535.35719 + 262000 21.533673 1682 546.74031 + 263000 21.737042 1678 532.69324 + 264000 21.941306 1676 537.89254 + 265000 22.15135 1676 559.50898 + 266000 22.358371 1670 540.21452 + 267000 22.563236 1668 557.19857 + 268000 22.764648 1665 569.52869 + 269000 22.96391 1658 543.77057 + 270000 23.172415 1656 550.23716 +Loop time of 23.1725 on 4 procs for 100000 steps with 1656 atoms + +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.3849 | 7.3002 | 10.192 | 91.3 | 31.50 +Neigh | 0.14271 | 0.16781 | 0.19054 | 4.5 | 0.72 +Comm | 1.086 | 1.9721 | 2.6157 | 42.7 | 8.51 +Output | 0.0018437 | 0.013918 | 0.041359 | 13.5 | 0.06 +Modify | 8.6598 | 9.3198 | 9.8874 | 16.6 | 40.22 +Other | | 4.399 | | | 18.98 + +Nlocal: 414 ave 454 max 385 min +Histogram: 2 0 0 0 0 0 1 0 0 1 +Nghost: 395.25 ave 645 max 157 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 3498.5 ave 4524 max 2034 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 13994 +Ave neighs/atom = 8.45048 +Neighbor list builds = 240 +Dangerous builds = 0 +Total wall time: 0:01:02 diff --git a/examples/granregion/log.27Nov18.granregion.mixer.g++.1 b/examples/granregion/log.27Nov18.granregion.mixer.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..f2ba9d7122b4bce314541b5e1c3801bef5e1a156 --- /dev/null +++ b/examples/granregion/log.27Nov18.granregion.mixer.g++.1 @@ -0,0 +1,602 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable name string mixer + +thermo_modify flush yes +variable seed equal 14314 + +############################################### +# Particle parameters +################################################ + +variable rlo equal 0.3 +variable rhi equal 0.6 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.3 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.6 +variable skin equal ${rhi} +variable skin equal 0.6 + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable kn equal 10^5 +variable kt equal 0.2*${kn} +variable kt equal 0.2*100000 + +variable gravity equal 1.0 +variable density equal 1.0 + +variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 +variable a equal (-2.0*log(${coeffRes})/PI)^2 +variable a equal (-2.0*log(0.1)/PI)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 806.699778405191*0.5 + +variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) + +variable dt equal ${tcol}*0.02 +variable dt equal 0.00236257621510454*0.02 +timestep ${dt} +timestep 4.72515243020908e-05 + +############################################### + +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton on +atom_style sphere + +boundary p p f + +region boxreg block 0 20 0 20 0 20 +create_box 1 boxreg +Created orthogonal box = (0 0 0) to (20 20 20) + 1 by 1 by 1 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 +pair_coeff * * + +neighbor ${skin} bin +neighbor 0.6 bin +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 20, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/newton + stencil: half/bin/3d/newton + bin: standard +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +region insreg cylinder z 10 10 8 10 18 side in units box +region cylreg cylinder z 10 10 10 0 20 side in units box + +variable theta equal (step/400000)*2*PI + +region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box +region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box + +region mixer intersect 3 cylreg b1 b2 side in + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + +fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer + +fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 +Particle insertion: 444 every 84653 steps, 1000 by step 169307 + +#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke v_theta +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) +thermo_modify flush yes lost warn + +run 200000 +Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes +Step CPU Atoms KinEng v_theta + 0 0 0 -0 0 + 1000 0.15327144 444 -0 0.015707963 + 2000 0.30070925 444 -0 0.031415927 + 3000 0.44653535 444 -0 0.04712389 + 4000 0.59226131 444 -0 0.062831853 + 5000 0.73794818 444 -0 0.078539816 + 6000 0.88327622 444 -0 0.09424778 + 7000 1.0286083 444 -0 0.10995574 + 8000 1.1740625 444 -0 0.12566371 + 9000 1.3224797 444 -0 0.14137167 + 10000 1.4717772 444 -0 0.15707963 + 11000 1.6204555 444 -0 0.1727876 + 12000 1.7690799 444 -0 0.18849556 + 13000 1.918304 444 -0 0.20420352 + 14000 2.0670426 444 -0 0.21991149 + 15000 2.2157068 444 -0 0.23561945 + 16000 2.3642888 444 -0 0.25132741 + 17000 2.5129776 444 -0 0.26703538 + 18000 2.6614521 444 -0 0.28274334 + 19000 2.8100598 444 -0 0.2984513 + 20000 2.9591351 444 -0 0.31415927 + 21000 3.1073661 444 -0 0.32986723 + 22000 3.2557554 444 -0 0.34557519 + 23000 3.4041324 444 -0 0.36128316 + 24000 3.5526814 444 -0 0.37699112 + 25000 3.700824 444 -0 0.39269908 + 26000 3.8496137 444 -0 0.40840704 + 27000 3.9986103 444 -0 0.42411501 + 28000 4.1475384 444 -0 0.43982297 + 29000 4.2963772 444 -0 0.45553093 + 30000 4.4454341 444 -0 0.4712389 + 31000 4.5942066 444 -0 0.48694686 + 32000 4.7434044 444 -0 0.50265482 + 33000 4.893549 444 -0 0.51836279 + 34000 5.0427935 444 -0 0.53407075 + 35000 5.1920972 444 -0 0.54977871 + 36000 5.3411844 444 -0 0.56548668 + 37000 5.4904606 444 -0 0.58119464 + 38000 5.6397707 444 -0 0.5969026 + 39000 5.7900345 444 -0 0.61261057 + 40000 5.9405882 444 -0 0.62831853 + 41000 6.089345 444 -0 0.64402649 + 42000 6.2388933 444 -0 0.65973446 + 43000 6.3888056 444 -0 0.67544242 + 44000 6.5379841 444 -0 0.69115038 + 45000 6.6875141 444 -0 0.70685835 + 46000 6.8370855 444 -0 0.72256631 + 47000 6.9866009 444 -0 0.73827427 + 48000 7.1364653 444 -0 0.75398224 + 49000 7.2859883 444 -0 0.7696902 + 50000 7.4368248 444 -0 0.78539816 + 51000 7.5870779 444 -0 0.80110613 + 52000 7.7370813 444 -0 0.81681409 + 53000 7.8879561 444 -0 0.83252205 + 54000 8.0383027 444 -0 0.84823002 + 55000 8.1916294 444 -0 0.86393798 + 56000 8.3458471 444 -0 0.87964594 + 57000 8.5010631 444 -0 0.89535391 + 58000 8.6560545 444 -0 0.91106187 + 59000 8.8110209 444 -0 0.92676983 + 60000 8.9674675 444 -0 0.9424778 + 61000 9.1231239 444 -0 0.95818576 + 62000 9.2785382 444 -0 0.97389372 + 63000 9.4343674 444 -0 0.98960169 + 64000 9.5911541 444 -0 1.0053096 + 65000 9.7477772 444 -0 1.0210176 + 66000 9.9050307 444 -0 1.0367256 + 67000 10.063978 444 -0 1.0524335 + 68000 10.221835 444 -0 1.0681415 + 69000 10.37944 444 -0 1.0838495 + 70000 10.537409 444 -0 1.0995574 + 71000 10.695649 444 -0 1.1152654 + 72000 10.85453 444 -0 1.1309734 + 73000 11.013438 444 -0 1.1466813 + 74000 11.172689 444 -0 1.1623893 + 75000 11.332172 444 -0 1.1780972 + 76000 11.492824 444 -0 1.1938052 + 77000 11.653915 444 -0 1.2095132 + 78000 11.815798 444 -0 1.2252211 + 79000 11.97868 444 -0 1.2409291 + 80000 12.141392 444 -0 1.2566371 + 81000 12.30536 444 -0 1.272345 + 82000 12.468797 444 -0 1.288053 + 83000 12.633028 444 -0 1.303761 + 84000 12.797936 444 -0 1.3194689 + 85000 13.019726 888 -0 1.3351769 + 86000 13.333436 888 -0 1.3508848 + 87000 13.648179 888 -0 1.3665928 + 88000 13.962435 888 -0 1.3823008 + 89000 14.276158 888 -0 1.3980087 + 90000 14.590669 888 -0 1.4137167 + 91000 14.904268 888 -0 1.4294247 + 92000 15.216788 888 -0 1.4451326 + 93000 15.529868 888 -0 1.4608406 + 94000 15.843157 888 -0 1.4765485 + 95000 16.156564 888 -0 1.4922565 + 96000 16.469569 888 -0 1.5079645 + 97000 16.784048 888 -0 1.5236724 + 98000 17.100451 888 -0 1.5393804 + 99000 17.416338 888 -0 1.5550884 + 100000 17.733482 888 -0 1.5707963 + 101000 18.052522 888 -0 1.5865043 + 102000 18.371428 888 -0 1.6022123 + 103000 18.690222 888 -0 1.6179202 + 104000 19.009665 888 -0 1.6336282 + 105000 19.328189 888 -0 1.6493361 + 106000 19.647804 888 -0 1.6650441 + 107000 19.96805 888 -0 1.6807521 + 108000 20.286857 888 -0 1.69646 + 109000 20.607965 888 -0 1.712168 + 110000 20.931749 888 -0 1.727876 + 111000 21.251903 888 -0 1.7435839 + 112000 21.572158 888 -0 1.7592919 + 113000 21.892612 888 -0 1.7749998 + 114000 22.214408 888 -0 1.7907078 + 115000 22.535498 888 -0 1.8064158 + 116000 22.856752 888 -0 1.8221237 + 117000 23.178885 888 -0 1.8378317 + 118000 23.501127 888 -0 1.8535397 + 119000 23.8241 888 -0 1.8692476 + 120000 24.147258 888 -0 1.8849556 + 121000 24.472969 888 -0 1.9006636 + 122000 24.799108 888 -0 1.9163715 + 123000 25.125275 888 -0 1.9320795 + 124000 25.453866 888 -0 1.9477874 + 125000 25.784766 888 -0 1.9634954 + 126000 26.117013 888 -0 1.9792034 + 127000 26.448734 888 -0 1.9949113 + 128000 26.780032 888 -0 2.0106193 + 129000 27.113678 888 -0 2.0263273 + 130000 27.450001 888 -0 2.0420352 + 131000 27.782047 888 -0 2.0577432 + 132000 28.114287 888 -0 2.0734512 + 133000 28.446648 888 -0 2.0891591 + 134000 28.780438 888 -0 2.1048671 + 135000 29.116443 888 -0 2.120575 + 136000 29.451848 888 -0 2.136283 + 137000 29.787778 888 -0 2.151991 + 138000 30.12804 888 -0 2.1676989 + 139000 30.46814 888 -0 2.1834069 + 140000 30.808946 888 -0 2.1991149 + 141000 31.147584 888 -0 2.2148228 + 142000 31.486475 888 -0 2.2305308 + 143000 31.826754 888 -0 2.2462387 + 144000 32.165796 888 -0 2.2619467 + 145000 32.506074 888 -0 2.2776547 + 146000 32.847604 888 -0 2.2933626 + 147000 33.188988 888 -0 2.3090706 + 148000 33.532869 888 -0 2.3247786 + 149000 33.876629 888 -0 2.3404865 + 150000 34.221172 888 -0 2.3561945 + 151000 34.562559 888 -0 2.3719025 + 152000 34.904679 888 -0 2.3876104 + 153000 35.247727 888 -0 2.4033184 + 154000 35.591228 888 -0 2.4190263 + 155000 35.949192 888 -0 2.4347343 + 156000 36.320157 888 -0 2.4504423 + 157000 36.693571 888 -0 2.4661502 + 158000 37.069463 888 -0 2.4818582 + 159000 37.44221 888 -0 2.4975662 + 160000 37.81863 888 -0 2.5132741 + 161000 38.195121 888 -0 2.5289821 + 162000 38.573424 888 -0 2.54469 + 163000 38.950044 888 -0 2.560398 + 164000 39.331977 888 -0 2.576106 + 165000 39.714367 888 -0 2.5918139 + 166000 40.097099 888 -0 2.6075219 + 167000 40.477443 888 -0 2.6232299 + 168000 40.860404 888 -0 2.6389378 + 169000 41.244357 888 -0 2.6546458 + 170000 41.658126 1000 -0 2.6703538 + 171000 42.082517 1000 -0 2.6860617 + 172000 42.507502 1000 -0 2.7017697 + 173000 42.93363 1000 -0 2.7174776 + 174000 43.361133 1000 -0 2.7331856 + 175000 43.792381 1000 -0 2.7488936 + 176000 44.223827 1000 -0 2.7646015 + 177000 44.656581 1000 -0 2.7803095 + 178000 45.087615 1000 -0 2.7960175 + 179000 45.521129 1000 -0 2.8117254 + 180000 45.957808 1000 -0 2.8274334 + 181000 46.391451 1000 -0 2.8431414 + 182000 46.825486 1000 -0 2.8588493 + 183000 47.26091 1000 -0 2.8745573 + 184000 47.694263 1000 -0 2.8902652 + 185000 48.123312 1000 -0 2.9059732 + 186000 48.554081 1000 -0 2.9216812 + 187000 48.982617 1000 -0 2.9373891 + 188000 49.414355 1000 -0 2.9530971 + 189000 49.84753 1000 -0 2.9688051 + 190000 50.284462 1000 -0 2.984513 + 191000 50.71899 1000 -0 3.000221 + 192000 51.157278 1000 -0 3.0159289 + 193000 51.586171 1000 -0 3.0316369 + 194000 52.011691 1000 -0 3.0473449 + 195000 52.437732 1000 -0 3.0630528 + 196000 52.863703 1000 -0 3.0787608 + 197000 53.290403 1000 -0 3.0944688 + 198000 53.7191 1000 -0 3.1101767 + 199000 54.147195 1000 -0 3.1258847 + 200000 54.575967 1000 -0 3.1415927 +Loop time of 54.576 on 1 procs for 200000 steps with 1000 atoms + +Performance: 14960.907 tau/day, 3664.615 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.7989 | 3.7989 | 3.7989 | 0.0 | 6.96 +Neigh | 0.067629 | 0.067629 | 0.067629 | 0.0 | 0.12 +Comm | 0.63734 | 0.63734 | 0.63734 | 0.0 | 1.17 +Output | 0.0049303 | 0.0049303 | 0.0049303 | 0.0 | 0.01 +Modify | 49.1 | 49.1 | 49.1 | 0.0 | 89.97 +Other | | 0.9668 | | | 1.77 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 196 ave 196 max 196 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3910 ave 3910 max 3910 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3910 +Ave neighs/atom = 3.91 +Neighbor list builds = 219 +Dangerous builds = 0 +unfix ins +run 200000 +Per MPI rank memory allocation (min/avg/max) = 12.65 | 12.65 | 12.65 Mbytes +Step CPU Atoms KinEng v_theta + 200000 0 1000 0.93873133 3.1415927 + 201000 0.4261198 1000 0.93239566 3.1573006 + 202000 0.84928846 1000 0.90333835 3.1730086 + 203000 1.2720087 1000 0.89351493 3.1887165 + 204000 1.6929317 1000 0.87648478 3.2044245 + 205000 2.114043 1000 0.86818482 3.2201325 + 206000 2.5357664 1000 0.86033251 3.2358404 + 207000 2.9579847 1000 0.85442625 3.2515484 + 208000 3.3812878 1000 0.8517451 3.2672564 + 209000 3.8124611 1000 0.84406987 3.2829643 + 210000 4.2440236 1000 0.83964642 3.2986723 + 211000 4.6781921 1000 0.82994066 3.3143802 + 212000 5.1116509 1000 0.82908369 3.3300882 + 213000 5.5468135 1000 0.83115482 3.3457962 + 214000 5.9802556 1000 0.82680518 3.3615041 + 215000 6.4107294 1000 0.8223909 3.3772121 + 216000 6.8419023 1000 0.81872537 3.3929201 + 217000 7.2763367 1000 0.82446065 3.408628 + 218000 7.7160695 1000 0.82278874 3.424336 + 219000 8.1540956 1000 0.83017397 3.440044 + 220000 8.5917952 1000 0.82232305 3.4557519 + 221000 9.0296218 1000 0.82584132 3.4714599 + 222000 9.4719794 1000 0.82143909 3.4871678 + 223000 9.9180939 1000 0.82925587 3.5028758 + 224000 10.361852 1000 0.84546265 3.5185838 + 225000 10.803539 1000 0.84436452 3.5342917 + 226000 11.248456 1000 0.84849375 3.5499997 + 227000 11.695092 1000 0.8409057 3.5657077 + 228000 12.136044 1000 0.83139305 3.5814156 + 229000 12.579807 1000 0.83098473 3.5971236 + 230000 13.02219 1000 0.81335147 3.6128316 + 231000 13.463863 1000 0.78946649 3.6285395 + 232000 13.906293 1000 0.78807613 3.6442475 + 233000 14.348807 1000 0.79086655 3.6599554 + 234000 14.793175 1000 0.79358862 3.6756634 + 235000 15.238316 1000 0.79444252 3.6913714 + 236000 15.683342 1000 0.79392156 3.7070793 + 237000 16.12611 1000 0.80416034 3.7227873 + 238000 16.5711 1000 0.80365093 3.7384953 + 239000 17.014355 1000 0.80860323 3.7542032 + 240000 17.454467 1000 0.80245788 3.7699112 + 241000 17.89162 1000 0.79602568 3.7856191 + 242000 18.330859 1000 0.79023692 3.8013271 + 243000 18.769301 1000 0.79066782 3.8170351 + 244000 19.211293 1000 0.77671368 3.832743 + 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5.9376101 + 379000 80.307228 1000 0.67317549 5.9533181 + 380000 80.767418 1000 0.67691049 5.969026 + 381000 81.227579 1000 0.69231691 5.984734 + 382000 81.686924 1000 0.69998609 6.000442 + 383000 82.145783 1000 0.69328258 6.0161499 + 384000 82.604827 1000 0.69903908 6.0318579 + 385000 83.056443 1000 0.69455744 6.0475659 + 386000 83.507131 1000 0.68865933 6.0632738 + 387000 83.95695 1000 0.68630439 6.0789818 + 388000 84.404079 1000 0.6800564 6.0946897 + 389000 84.851053 1000 0.66747339 6.1103977 + 390000 85.298614 1000 0.65695883 6.1261057 + 391000 85.744507 1000 0.65659359 6.1418136 + 392000 86.191348 1000 0.65933663 6.1575216 + 393000 86.632782 1000 0.65170236 6.1732296 + 394000 87.074105 1000 0.65631817 6.1889375 + 395000 87.5177 1000 0.66205838 6.2046455 + 396000 87.963111 1000 0.65512694 6.2203535 + 397000 88.408348 1000 0.65266011 6.2360614 + 398000 88.854042 1000 0.64593806 6.2517694 + 399000 89.298754 1000 0.64940473 6.2674773 + 400000 89.745445 1000 0.66033435 6.2831853 +Loop time of 89.7455 on 1 procs for 200000 steps with 1000 atoms + +Performance: 9098.023 tau/day, 2228.525 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.924 | 10.924 | 10.924 | 0.0 | 12.17 +Neigh | 0.10266 | 0.10266 | 0.10266 | 0.0 | 0.11 +Comm | 1.9424 | 1.9424 | 1.9424 | 0.0 | 2.16 +Output | 0.0056458 | 0.0056458 | 0.0056458 | 0.0 | 0.01 +Modify | 75.442 | 75.442 | 75.442 | 0.0 | 84.06 +Other | | 1.329 | | | 1.48 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 272 ave 272 max 272 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4933 ave 4933 max 4933 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4933 +Ave neighs/atom = 4.933 +Neighbor list builds = 171 +Dangerous builds = 0 +Total wall time: 0:02:24 diff --git a/examples/granregion/log.27Nov18.granregion.mixer.g++.4 b/examples/granregion/log.27Nov18.granregion.mixer.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..be690a7df527631a6138de2f69cef7b3ef4ca82d --- /dev/null +++ b/examples/granregion/log.27Nov18.granregion.mixer.g++.4 @@ -0,0 +1,602 @@ +LAMMPS (27 Nov 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable name string mixer + +thermo_modify flush yes +variable seed equal 14314 + +############################################### +# Particle parameters +################################################ + +variable rlo equal 0.3 +variable rhi equal 0.6 +variable dlo equal 2.0*${rlo} +variable dlo equal 2.0*0.3 +variable dhi equal 2.0*${rhi} +variable dhi equal 2.0*0.6 +variable skin equal ${rhi} +variable skin equal 0.6 + +variable coeffRes equal 0.1 +variable coeffFric equal 0.5 + +variable kn equal 10^5 +variable kt equal 0.2*${kn} +variable kt equal 0.2*100000 + +variable gravity equal 1.0 +variable density equal 1.0 + +variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} +variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 +variable a equal (-2.0*log(${coeffRes})/PI)^2 +variable a equal (-2.0*log(0.1)/PI)^2 +variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) +variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) +variable gamma_t equal ${gamma_n}*0.5 +variable gamma_t equal 806.699778405191*0.5 + +variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) +variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) + +variable dt equal ${tcol}*0.02 +variable dt equal 0.00236257621510454*0.02 +timestep ${dt} +timestep 4.72515243020908e-05 + +############################################### + +variable dumpfreq equal 1000 +variable logfreq equal 1000 + +newton on +atom_style sphere + +boundary p p f + +region boxreg block 0 20 0 20 0 20 +create_box 1 boxreg +Created orthogonal box = (0 0 0) to (20 20 20) + 1 by 2 by 2 MPI processor grid + +pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 +pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 +pair_coeff * * + +neighbor ${skin} bin +neighbor 0.6 bin +thermo ${logfreq} +thermo 1000 + +comm_style brick +comm_modify mode multi group all vel yes +balance 1.1 shift xyz 20 1.1 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 0 + ghost atom cutoff = 0 + binsize = 20, bins = 1 1 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton on, size, history + pair build: half/size/bin/newton + stencil: half/bin/3d/newton + bin: standard +fix bal all balance 10000 1.1 shift xyz 20 1.01 + +####################### Options specific to pouring ######################### + +region insreg cylinder z 10 10 8 10 18 side in units box +region cylreg cylinder z 10 10 10 0 20 side in units box + +variable theta equal (step/400000)*2*PI + +region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box +region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box + +region mixer intersect 3 cylreg b1 b2 side in + +fix grav all gravity ${gravity} vector 0 0 -1 +fix grav all gravity 1 vector 0 0 -1 +fix 1 all nve/sphere + +fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer +fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer + +fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} +fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 +Particle insertion: 444 every 84653 steps, 1000 by step 169307 + +#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z + +#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 +#dump_modify 2 pad 6 + +thermo_style custom step cpu atoms ke v_theta +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:705) +thermo_modify flush yes lost warn + +run 200000 +Per MPI rank memory allocation (min/avg/max) = 5.817 | 5.817 | 5.817 Mbytes +Step CPU Atoms KinEng v_theta + 0 0 0 -0 0 + 1000 0.096722603 444 -0 0.015707963 + 2000 0.18796778 444 -0 0.031415927 + 3000 0.27916241 444 -0 0.04712389 + 4000 0.37111688 444 -0 0.062831853 + 5000 0.46224833 444 -0 0.078539816 + 6000 0.55190682 444 -0 0.09424778 + 7000 0.64120579 444 -0 0.10995574 + 8000 0.73025131 444 -0 0.12566371 + 9000 0.82121348 444 -0 0.14137167 + 10000 0.91006637 444 -0 0.15707963 + 11000 0.97034311 444 -0 0.1727876 + 12000 1.030247 444 -0 0.18849556 + 13000 1.0894752 444 -0 0.20420352 + 14000 1.1483686 444 -0 0.21991149 + 15000 1.2138393 444 -0 0.23561945 + 16000 1.2744856 444 -0 0.25132741 + 17000 1.3361425 444 -0 0.26703538 + 18000 1.3998857 444 -0 0.28274334 + 19000 1.4625463 444 -0 0.2984513 + 20000 1.5255082 444 -0 0.31415927 + 21000 1.5845048 444 -0 0.32986723 + 22000 1.6437175 444 -0 0.34557519 + 23000 1.7022173 444 -0 0.36128316 + 24000 1.7614172 444 -0 0.37699112 + 25000 1.8209105 444 -0 0.39269908 + 26000 1.8818901 444 -0 0.40840704 + 27000 1.9439991 444 -0 0.42411501 + 28000 2.0067189 444 -0 0.43982297 + 29000 2.0697014 444 -0 0.45553093 + 30000 2.1327429 444 -0 0.4712389 + 31000 2.1904151 444 -0 0.48694686 + 32000 2.2478669 444 -0 0.50265482 + 33000 2.3062997 444 -0 0.51836279 + 34000 2.3723967 444 -0 0.53407075 + 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atoms + +Performance: 39328.699 tau/day, 9633.409 timesteps/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57172 | 0.93292 | 1.2995 | 37.1 | 4.49 +Neigh | 0.015648 | 0.018747 | 0.02175 | 2.1 | 0.09 +Comm | 3.17 | 3.6151 | 4.0856 | 23.0 | 17.41 +Output | 0.0051017 | 0.012686 | 0.033359 | 10.6 | 0.06 +Modify | 12.36 | 13.269 | 14.095 | 21.8 | 63.91 +Other | | 2.912 | | | 14.03 + +Nlocal: 250 ave 270 max 230 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Nghost: 297 ave 337 max 234 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Neighs: 982.5 ave 1580 max 496 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 3930 +Ave neighs/atom = 3.93 +Neighbor list builds = 218 +Dangerous builds = 0 +unfix ins +run 200000 +Per MPI rank memory allocation (min/avg/max) = 12 | 12.19 | 12.35 Mbytes +Step CPU Atoms KinEng v_theta + 200000 0 1000 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6.2831853 +Loop time of 33.7298 on 4 procs for 200000 steps with 1000 atoms + +Performance: 24207.249 tau/day, 5929.470 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6748 | 2.6848 | 3.6646 | 58.4 | 7.96 +Neigh | 0.021206 | 0.026438 | 0.03191 | 3.1 | 0.08 +Comm | 6.133 | 7.3745 | 8.6652 | 45.0 | 21.86 +Output | 0.0053763 | 0.016101 | 0.044719 | 13.0 | 0.05 +Modify | 18.26 | 20.115 | 22.413 | 39.2 | 59.64 +Other | | 3.513 | | | 10.42 + +Nlocal: 250 ave 266 max 230 min +Histogram: 1 0 0 0 0 1 1 0 0 1 +Nghost: 401.5 ave 476 max 325 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1264 ave 1634 max 895 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 5056 +Ave neighs/atom = 5.056 +Neighbor list builds = 160 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/granregion/log.6Oct16.granregion.box.g++.1 b/examples/granregion/log.6Oct16.granregion.box.g++.1 deleted file mode 100644 index ae2ec694e9573d18573d2424acd48caa74657074..0000000000000000000000000000000000000000 --- a/examples/granregion/log.6Oct16.granregion.box.g++.1 +++ /dev/null @@ -1,468 +0,0 @@ -LAMMPS (5 Oct 2016) -# pouring spheres into container box - -units lj -atom_style sphere -boundary f f f -dimension 3 -comm_modify vel yes - -region box block -10 10 -10 10 -10 10 units box -create_box 2 box -Created orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 1 by 1 MPI processor grid - -pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 -pair_coeff * * gran/hooke - -region container block -6 6 -6 6 -6 6 units box -fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 2 all nve/sphere -fix 3 all gravity 1.0 vector 0 0 -1 - -region slab block -2 2 -2 2 -2 2 units box -fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore -Particle insertion: 48 every 566 steps, 100 by step 1133 - -timestep 0.005 - -compute 1 all temp -compute_modify 1 dynamic yes - -compute 2 all temp/sphere -compute_modify 2 dynamic yes - -thermo 100 -thermo_style custom step atoms temp c_1 c_2 press -thermo_modify lost ignore -compute_modify thermo_temp dynamic yes - -#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 -#dump_modify 2 pad 5 - -run 5000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65 -> bins = 31 31 31 -Memory usage per processor = 0.201172 Mbytes -Step Atoms Temp c_1 c_2 Press - 0 0 0 0 0 0 - 100 21 0.54270729 0.54270729 0.26473526 0.0013567682 - 200 21 0.87606961 0.87606961 0.42735103 0.002190174 - 300 21 1.1428374 1.1428374 0.55748167 0.0028570936 - 400 21 1.3543103 1.3543103 0.66829516 0.0033857758 - 500 21 1.0677786 1.0677786 0.53582407 0.0045048164 - 600 56 0.6744286 0.6744286 0.3502938 0.0047464584 - 700 56 0.75569283 0.75569283 0.39779462 0.0051953882 - 800 56 0.61597505 0.61597505 0.32943642 0.0086022783 - 900 56 0.65260802 0.65260802 0.34474044 0.0059298996 - 1000 56 0.51624952 0.51624952 0.28326898 0.0067827337 - 1100 56 0.46050076 0.46050076 0.25656319 0.0061891094 - 1200 81 0.39112377 0.39112377 0.21690744 0.0086559347 - 1300 81 0.33302801 0.33302801 0.19110222 0.0033381288 - 1400 81 0.39333146 0.39333146 0.21220965 0.0041348597 - 1500 81 0.35493951 0.35493951 0.19924958 0.00373736 - 1600 81 0.34154491 0.34154491 0.19031147 0.005349672 - 1700 100 0.25598828 0.25598828 0.14171498 0.0092236643 - 1800 100 0.2114074 0.2114074 0.12162965 0.0027213483 - 1900 100 0.21810423 0.21810423 0.12176698 0.0036436034 - 2000 100 0.2553198 0.2553198 0.13900087 0.0032844504 - 2100 100 0.24809937 0.24809937 0.13753654 0.0088764373 - 2200 100 0.22455642 0.22455642 0.12500977 0.0043517009 - 2300 100 0.19586874 0.19586874 0.11064996 0.0055178814 - 2400 100 0.059619074 0.059619074 0.045535036 0.00079051539 - 2500 100 0.052222462 0.052222462 0.038563852 0.00098981299 - 2600 100 0.036930777 0.036930777 0.027579114 0.0012285499 - 2700 100 0.027937818 0.027937818 0.020587353 0.00063085447 - 2800 100 0.02103783 0.02103783 0.015469157 0.00050316582 - 2900 100 0.010408128 0.010408128 0.0084894275 0.00035440391 - 3000 100 0.0077664382 0.0077664382 0.0068149074 0.0011153614 - 3100 100 0.0088789208 0.0088789208 0.0070143391 0.00032679783 - 3200 100 0.0077683432 0.0077683432 0.0059711038 0.00044762363 - 3300 100 0.00411 0.00411 0.00372409 0.00015328221 - 3400 100 0.0039192171 0.0039192171 0.0032409072 9.3603399e-05 - 3500 100 0.0023532199 0.0023532199 0.0020924799 0.00049044152 - 3600 100 0.0022544513 0.0022544513 0.0019545724 8.1086108e-05 - 3700 100 0.0012696379 0.0012696379 0.0013134108 5.0058058e-05 - 3800 100 0.0012035225 0.0012035225 0.0012490584 6.0331967e-05 - 3900 100 0.00080361803 0.00080361803 0.00094424552 6.7229227e-05 - 4000 100 0.00060715659 0.00060715659 0.00076521759 6.7029916e-05 - 4100 100 0.00058510487 0.00058510487 0.00073844578 5.5867098e-05 - 4200 100 0.00046832309 0.00046832309 0.00060848748 5.3853715e-05 - 4300 100 0.00045207186 0.00045207186 0.00057825336 4.8367831e-05 - 4400 100 0.00041874845 0.00041874845 0.00053103589 8.666037e-05 - 4500 100 0.00041136295 0.00041136295 0.00052246056 6.0456585e-05 - 4600 100 0.00041021147 0.00041021147 0.0005190668 4.8701604e-05 - 4700 100 0.00037176253 0.00037176253 0.00049156279 5.8874891e-05 - 4800 100 0.0003262417 0.0003262417 0.00045551846 5.0610728e-05 - 4900 100 0.00028093583 0.00028093583 0.00042099654 4.6558605e-05 - 5000 100 0.00027730599 0.00027730599 0.00041664922 4.7053044e-05 -Loop time of 0.081454 on 1 procs for 5000 steps with 100 atoms - -Performance: 26518022.146 tau/day, 61384.311 timesteps/s -99.4% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0085223 | 0.0085223 | 0.0085223 | 0.0 | 10.46 -Neigh | 0.01466 | 0.01466 | 0.01466 | 0.0 | 18.00 -Comm | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.94 -Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.64 -Modify | 0.05317 | 0.05317 | 0.05317 | 0.0 | 65.28 -Other | | 0.003814 | | | 4.68 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 158 ave 158 max 158 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 158 -Ave neighs/atom = 1.58 -Neighbor list builds = 306 -Dangerous builds = 0 - -region container delete -variable theta equal (step-5000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 -run 5000 -Memory usage per processor = 5.26337 Mbytes -Step Atoms Temp c_1 c_2 Press - 5000 100 0.00027730599 0.00027730599 0.00041664922 4.705763e-05 - 5100 100 0.60717077 0.60717077 0.33118944 0.010686501 - 5200 100 0.64991179 0.64991179 0.35498767 0.011370453 - 5300 100 0.72038713 0.72038713 0.38745069 0.010507667 - 5400 100 0.81357499 0.81357499 0.42946808 0.012920419 - 5500 100 0.90488411 0.90488411 0.46803321 0.015077428 - 5600 100 0.99065617 0.99065617 0.50811954 0.015556572 - 5700 100 1.0701203 1.0701203 0.54641187 0.016464366 - 5800 100 1.1351242 1.1351242 0.57607707 0.017832476 - 5900 100 1.1883602 1.1883602 0.60022389 0.019571838 - 6000 100 1.2153421 1.2153421 0.61245652 0.020549414 - 6100 100 1.2369293 1.2369293 0.62229634 0.01827529 - 6200 100 1.2556883 1.2556883 0.63207905 0.020286322 - 6300 100 1.2618555 1.2618555 0.63610311 0.019844583 - 6400 100 1.2671678 1.2671678 0.63873131 0.019817249 - 6500 100 1.2875312 1.2875312 0.64728693 0.020097362 - 6600 100 1.3014055 1.3014055 0.65413071 0.020000886 - 6700 100 1.2904021 1.2904021 0.6485358 0.020009625 - 6800 100 1.2962767 1.2962767 0.65088367 0.021340143 - 6900 100 1.3056081 1.3056081 0.65490644 0.020455771 - 7000 100 1.3116731 1.3116731 0.65766216 0.020475061 - 7100 100 1.319457 1.319457 0.66105016 0.020937651 - 7200 100 1.3213585 1.3213585 0.66207982 0.02120792 - 7300 100 1.3232411 1.3232411 0.66392391 0.021040683 - 7400 100 1.3300163 1.3300163 0.66599805 0.021202273 - 7500 100 1.3350122 1.3350122 0.66894534 0.021161833 - 7600 100 1.3344633 1.3344633 0.6688403 0.020871936 - 7700 100 1.3492825 1.3492825 0.6751371 0.021415859 - 7800 100 1.3539647 1.3539647 0.67757279 0.021306442 - 7900 100 1.3527157 1.3527157 0.67722774 0.021793531 - 8000 100 1.3526931 1.3526931 0.67713399 0.022973395 - 8100 100 1.3568279 1.3568279 0.67936578 0.021422428 - 8200 100 1.3599258 1.3599258 0.68113142 0.021397012 - 8300 100 1.3601893 1.3601893 0.68165656 0.021643375 - 8400 100 1.3752164 1.3752164 0.68788213 0.022208765 - 8500 100 1.3821458 1.3821458 0.69165274 0.022015877 - 8600 100 1.3784691 1.3784691 0.68964478 0.022144188 - 8700 100 1.3801422 1.3801422 0.6904093 0.0220402 - 8800 100 1.3900051 1.3900051 0.6947875 0.02216362 - 8900 100 1.3897902 1.3897902 0.69427134 0.023078569 - 9000 100 1.3909918 1.3909918 0.69456955 0.022043699 - 9100 100 1.3925028 1.3925028 0.69519141 0.022180156 - 9200 100 1.3923277 1.3923277 0.69512657 0.022113729 - 9300 100 1.3945193 1.3945193 0.69625374 0.022344694 - 9400 100 1.3960782 1.3960782 0.69705144 0.022181158 - 9500 100 1.3932407 1.3932407 0.69560365 0.022129998 - 9600 100 1.3925489 1.3925489 0.69532399 0.022124653 - 9700 100 1.3935299 1.3935299 0.69581607 0.022258368 - 9800 100 1.3933949 1.3933949 0.69579137 0.022209028 - 9900 100 1.3934712 1.3934712 0.69587898 0.022214942 - 10000 100 1.3935828 1.3935828 0.69598655 0.022231414 -Loop time of 0.261407 on 1 procs for 5000 steps with 100 atoms - -Performance: 8262972.563 tau/day, 19127.251 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.042233 | 0.042233 | 0.042233 | 0.0 | 16.16 -Neigh | 0.035131 | 0.035131 | 0.035131 | 0.0 | 13.44 -Comm | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.40 -Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.20 -Modify | 0.17687 | 0.17687 | 0.17687 | 0.0 | 67.66 -Other | | 0.00561 | | | 2.15 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 187 ave 187 max 187 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 187 -Ave neighs/atom = 1.87 -Neighbor list builds = 634 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Memory usage per processor = 5.26337 Mbytes -Step Atoms Temp c_1 c_2 Press - 10000 100 1.3935828 1.3935828 0.69598655 0.02230659 - 10100 100 0.3402861 0.3402861 0.19584226 0.014767914 - 10200 100 0.19064555 0.19064555 0.12536788 0.0025413789 - 10300 100 0.13281358 0.13281358 0.10275768 0.002843208 - 10400 100 0.10124671 0.10124671 0.077914135 0.0017745353 - 10500 100 0.082636734 0.082636734 0.063857622 0.001419336 - 10600 100 0.066744462 0.066744462 0.051927437 0.0010830674 - 10700 100 0.060778462 0.060778462 0.047461784 0.0011418844 - 10800 100 0.043437178 0.043437178 0.032805669 0.0017050393 - 10900 100 0.036483219 0.036483219 0.027387805 0.00086936813 - 11000 100 0.027639076 0.027639076 0.021221241 0.00054920607 - 11100 100 0.023614696 0.023614696 0.018445634 0.00058724552 - 11200 100 0.020103248 0.020103248 0.015933089 0.00072830275 - 11300 100 0.018645345 0.018645345 0.014559759 0.0002319388 - 11400 100 0.015499672 0.015499672 0.01248828 0.00036020862 - 11500 100 0.013421296 0.013421296 0.010743248 0.00043093929 - 11600 100 0.011214892 0.011214892 0.0089653924 0.00059789544 - 11700 100 0.0086660806 0.0086660806 0.0070563902 0.00029684573 - 11800 100 0.0064777244 0.0064777244 0.0052946156 0.00046466386 - 11900 100 0.0059360881 0.0059360881 0.0048568813 8.361561e-05 - 12000 100 0.0045341025 0.0045341025 0.003883229 0.00016408047 - 12100 100 0.0042504415 0.0042504415 0.0036944958 6.5005147e-05 - 12200 100 0.0041367637 0.0041367637 0.0035928232 7.3025698e-05 - 12300 100 0.0037700129 0.0037700129 0.003283398 6.381318e-05 - 12400 100 0.0033494476 0.0033494476 0.0029274495 4.7731105e-05 - 12500 100 0.0030903175 0.0030903175 0.0027068073 6.797313e-05 - 12600 100 0.0026406999 0.0026406999 0.0023315387 0.0002371331 - 12700 100 0.0025020713 0.0025020713 0.0022367855 4.2787276e-05 - 12800 100 0.0022977381 0.0022977381 0.0020778307 3.9744567e-05 - 12900 100 0.002039634 0.002039634 0.0018862012 0.00011669223 - 13000 100 0.0018044702 0.0018044702 0.00171399 0.00013835538 - 13100 100 0.0016600965 0.0016600965 0.0015553191 3.2320019e-05 - 13200 100 0.0015596204 0.0015596204 0.001486374 1.9246911e-05 - 13300 100 0.001316505 0.001316505 0.0012105249 9.1469679e-05 - 13400 100 0.0012517536 0.0012517536 0.0011525753 4.815292e-05 - 13500 100 0.0010827608 0.0010827608 0.001038339 2.0913017e-05 - 13600 100 0.0009863908 0.0009863908 0.00095924929 9.7716736e-05 - 13700 100 0.00094543599 0.00094543599 0.00092425645 1.378887e-05 - 13800 100 0.00087893271 0.00087893271 0.00086801608 1.8981177e-05 - 13900 100 0.00080241572 0.00080241572 0.0007930026 5.0987122e-05 - 14000 100 0.00070705631 0.00070705631 0.00069238137 1.2900066e-05 - 14100 100 0.0006525032 0.0006525032 0.000637991 0.00010838464 - 14200 100 0.00059338444 0.00059338444 0.00057560454 7.3431324e-06 - 14300 100 0.00058641228 0.00058641228 0.00056944735 7.256852e-06 - 14400 100 0.00056221112 0.00056221112 0.00054625666 8.1343426e-06 - 14500 100 0.00055493127 0.00055493127 0.00053957583 1.1713058e-05 - 14600 100 0.00052854921 0.00052854921 0.00051816618 8.6527225e-06 - 14700 100 0.00052630581 0.00052630581 0.00051584277 6.4890475e-06 - 14800 100 0.00052563819 0.00052563819 0.00051493123 1.2687153e-05 - 14900 100 0.00052131364 0.00052131364 0.00050917244 7.4589995e-08 - 15000 100 0.00051902191 0.00051902191 0.00050725364 6.4228962e-06 -Loop time of 0.0895741 on 1 procs for 5000 steps with 100 atoms - -Performance: 24114113.723 tau/day, 55819.708 timesteps/s -99.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0098987 | 0.0098987 | 0.0098987 | 0.0 | 11.05 -Neigh | 0.0061045 | 0.0061045 | 0.0061045 | 0.0 | 6.81 -Comm | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.78 -Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.56 -Modify | 0.068435 | 0.068435 | 0.068435 | 0.0 | 76.40 -Other | | 0.003939 | | | 4.40 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 160 ave 160 max 160 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 160 -Ave neighs/atom = 1.6 -Neighbor list builds = 111 -Dangerous builds = 0 - -region container delete -variable theta equal (step-15000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 -run 5000 -Memory usage per processor = 5.26337 Mbytes -Step Atoms Temp c_1 c_2 Press - 15000 100 0.00051902191 0.00051902191 0.00050725364 6.4228962e-06 - 15100 100 1.1235353 1.1235353 0.72003773 0.013686681 - 15200 100 1.0778556 1.0778556 0.69137925 0.013478363 - 15300 100 1.069015 1.069015 0.69798184 0.014165255 - 15400 100 1.2249943 1.2249943 0.79096059 0.020933395 - 15500 100 1.5225664 1.5225664 0.94822282 0.023932611 - 15600 100 1.5867194 1.5867194 0.98143504 0.024565132 - 15700 100 1.6595267 1.6595267 1.0203985 0.025152432 - 15800 100 1.8188027 1.8188027 1.0857586 0.031597641 - 15900 100 1.9234102 1.9234102 1.1099361 0.032381895 - 16000 100 2.039435 2.039435 1.1656948 0.032501981 - 16100 100 2.17315 2.17315 1.2265552 0.032675825 - 16200 100 2.2017279 2.2017279 1.23995 0.028634878 - 16300 100 2.3510902 2.3510902 1.3055642 0.03248003 - 16400 100 2.373932 2.373932 1.3059254 0.031292969 - 16500 100 2.5010862 2.5010862 1.3607219 0.032322054 - 16600 100 2.4815092 2.4815092 1.3524159 0.031223889 - 16700 100 2.6549226 2.6549226 1.4383508 0.033713507 - 16800 100 2.8087564 2.8087564 1.5261538 0.036598837 - 16900 100 2.8653588 2.8653588 1.5649123 0.035890231 - 17000 100 2.903748 2.903748 1.5907716 0.038038745 - 17100 100 2.9679376 2.9679376 1.6195577 0.051771432 - 17200 100 2.9632377 2.9632377 1.6233074 0.039825751 - 17300 100 3.0436883 3.0436883 1.6591248 0.042862982 - 17400 100 3.0969015 3.0969015 1.6811582 0.042104811 - 17500 100 3.0827135 3.0827135 1.691414 0.045839327 - 17600 100 3.0854805 3.0854805 1.689399 0.041770144 - 17700 100 3.07523 3.07523 1.6685518 0.045104715 - 17800 100 2.9610899 2.9610899 1.6349099 0.039060791 - 17900 100 2.8002989 2.8002989 1.5665223 0.037917927 - 18000 100 2.9139644 2.9139644 1.6206891 0.050841302 - 18100 100 3.0134757 3.0134757 1.6673916 0.040967255 - 18200 100 3.0731184 3.0731184 1.6777507 0.043503474 - 18300 100 3.0915242 3.0915242 1.6843452 0.040157898 - 18400 100 3.098896 3.098896 1.6904524 0.039629218 - 18500 100 3.1651814 3.1651814 1.7290259 0.042604953 - 18600 100 3.353247 3.353247 1.8236992 0.045132486 - 18700 100 3.540156 3.540156 1.9078363 0.046602063 - 18800 100 3.6395129 3.6395129 1.9578976 0.045659959 - 18900 100 3.7638134 3.7638134 2.0179445 0.051061068 - 19000 100 3.7603453 3.7603453 2.003355 0.057123184 - 19100 100 3.9218495 3.9218495 2.0968869 0.057671742 - 19200 100 3.9924222 3.9924222 2.1321955 0.051824898 - 19300 100 3.9690887 3.9690887 2.1270643 0.054832867 - 19400 100 3.9408481 3.9408481 2.1146593 0.057020024 - 19500 100 3.8313782 3.8313782 2.0610797 0.055164704 - 19600 100 3.8317496 3.8317496 2.0668123 0.049840804 - 19700 100 3.6068628 3.6068628 1.964227 0.05142407 - 19800 100 3.5477437 3.5477437 1.9314948 0.051076014 - 19900 100 3.6526881 3.6526881 1.9855353 0.047130029 - 20000 100 3.7243709 3.7243709 2.0380212 0.048446835 -Loop time of 0.206397 on 1 procs for 5000 steps with 100 atoms - -Performance: 10465265.522 tau/day, 24225.152 timesteps/s -100.3% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.014297 | 0.014297 | 0.014297 | 0.0 | 6.93 -Neigh | 0.050213 | 0.050213 | 0.050213 | 0.0 | 24.33 -Comm | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.54 -Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.25 -Modify | 0.13415 | 0.13415 | 0.13415 | 0.0 | 65.00 -Other | | 0.006114 | | | 2.96 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 142 ave 142 max 142 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 142 -Ave neighs/atom = 1.42 -Neighbor list builds = 899 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Memory usage per processor = 5.26337 Mbytes -Step Atoms Temp c_1 c_2 Press - 20000 100 3.7243709 3.7243709 2.0380212 0.048156434 - 20100 100 1.1186527 1.1186527 0.69104385 0.014964891 - 20200 100 0.91445605 0.91445605 0.57005236 0.011324474 - 20300 100 0.8936601 0.8936601 0.55534411 0.011071843 - 20400 100 0.90773143 0.90773143 0.55999953 0.011254101 - 20500 100 0.91995508 0.91995508 0.55837916 0.011548541 - 20600 100 0.91682167 0.91682167 0.54095261 0.012563797 - 20700 100 0.97806337 0.97806337 0.56016442 0.012396925 - 20800 100 0.97778738 0.97778738 0.55606194 0.015441479 - 20900 100 0.77253213 0.77253213 0.44636799 0.011428992 - 21000 100 0.63053468 0.63053468 0.35995394 0.01005502 - 21100 100 0.25437539 0.25437539 0.16544433 0.004628738 - 21200 100 0.11828032 0.11828032 0.087911985 0.0037076362 - 21300 100 0.11219312 0.11219312 0.080957112 0.0015847347 - 21400 100 0.10765357 0.10765357 0.074676159 0.0022823419 - 21500 100 0.060787093 0.060787093 0.046135213 0.00091422949 - 21600 100 0.040447932 0.040447932 0.033050575 0.0013404194 - 21700 100 0.035227782 0.035227782 0.02916621 0.00138779 - 21800 100 0.03309101 0.03309101 0.026613861 0.00058184323 - 21900 100 0.031461843 0.031461843 0.024751985 0.0013090333 - 22000 100 0.021624144 0.021624144 0.017872639 0.0010893822 - 22100 100 0.016728267 0.016728267 0.01403934 0.00049128736 - 22200 100 0.016256915 0.016256915 0.013763903 0.00047288638 - 22300 100 0.01349256 0.01349256 0.011498343 0.0013508309 - 22400 100 0.010027007 0.010027007 0.0087924966 0.00030117996 - 22500 100 0.0107355 0.0107355 0.0088715062 0.001043188 - 22600 100 0.0095852245 0.0095852245 0.007965421 0.00028464236 - 22700 100 0.0072956464 0.0072956464 0.0062403843 0.00061636772 - 22800 100 0.0060874415 0.0060874415 0.0054788049 0.00021135824 - 22900 100 0.0059688159 0.0059688159 0.0049530273 0.00022094116 - 23000 100 0.0050218996 0.0050218996 0.0043518404 0.00022527705 - 23100 100 0.005022208 0.005022208 0.0043118432 0.00052482006 - 23200 100 0.0047096056 0.0047096056 0.0039698638 0.00026423471 - 23300 100 0.0039510068 0.0039510068 0.0034773285 0.0001891104 - 23400 100 0.0037308781 0.0037308781 0.0031763304 0.00027163016 - 23500 100 0.0036278619 0.0036278619 0.0030371899 0.00017961072 - 23600 100 0.0033598677 0.0033598677 0.0027586323 0.00015034494 - 23700 100 0.0028530843 0.0028530843 0.0024809444 0.00012294415 - 23800 100 0.0025388819 0.0025388819 0.0022812799 0.00018946676 - 23900 100 0.0021129272 0.0021129272 0.0019905358 0.00015816903 - 24000 100 0.0021010978 0.0021010978 0.0019864539 0.00017086049 - 24100 100 0.0022189886 0.0022189886 0.0020466911 0.00030932562 - 24200 100 0.0019226314 0.0019226314 0.0017933042 9.3246067e-05 - 24300 100 0.0016875781 0.0016875781 0.0015999656 9.9935458e-05 - 24400 100 0.0015929611 0.0015929611 0.001531011 9.7429139e-05 - 24500 100 0.0015143044 0.0015143044 0.0014044175 9.807117e-05 - 24600 100 0.0018595492 0.0018595492 0.0014740944 7.4734729e-05 - 24700 100 0.0011646988 0.0011646988 0.0010881356 6.1197025e-05 - 24800 100 0.0014641612 0.0014641612 0.0012316664 8.81462e-05 - 24900 100 0.001024996 0.001024996 0.00094311114 5.8776472e-05 - 25000 100 0.00097890442 0.00097890442 0.00090302317 3.3980657e-05 -Loop time of 0.0954661 on 1 procs for 5000 steps with 100 atoms - -Performance: 22625823.872 tau/day, 52374.592 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.01234 | 0.01234 | 0.01234 | 0.0 | 12.93 -Neigh | 0.015404 | 0.015404 | 0.015404 | 0.0 | 16.14 -Comm | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.81 -Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.52 -Modify | 0.062222 | 0.062222 | 0.062222 | 0.0 | 65.18 -Other | | 0.004233 | | | 4.43 - -Nlocal: 100 ave 100 max 100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 150 ave 150 max 150 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 150 -Ave neighs/atom = 1.5 -Neighbor list builds = 283 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/granregion/log.6Oct16.granregion.box.g++.4 b/examples/granregion/log.6Oct16.granregion.box.g++.4 deleted file mode 100644 index daaae2019ea55852ec9165351d1e475485502312..0000000000000000000000000000000000000000 --- a/examples/granregion/log.6Oct16.granregion.box.g++.4 +++ /dev/null @@ -1,468 +0,0 @@ -LAMMPS (5 Oct 2016) -# pouring spheres into container box - -units lj -atom_style sphere -boundary f f f -dimension 3 -comm_modify vel yes - -region box block -10 10 -10 10 -10 10 units box -create_box 2 box -Created orthogonal box = (-10 -10 -10) to (10 10 10) - 1 by 2 by 2 MPI processor grid - -pair_style hybrid gran/hooke 4000.0 NULL 100.0 NULL 0.5 1 -pair_coeff * * gran/hooke - -region container block -6 6 -6 6 -6 6 units box -fix container all wall/gran/region hooke/history 4000.0 NULL 100.0 NULL 0.5 1 region container - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 2 all nve/sphere -fix 3 all gravity 1.0 vector 0 0 -1 - -region slab block -2 2 -2 2 -2 2 units box -fix ins all pour 100 2 4767548 vol 0.4 10 diam one 1.0 region slab ignore -Particle insertion: 48 every 566 steps, 100 by step 1133 - -timestep 0.005 - -compute 1 all temp -compute_modify 1 dynamic yes - -compute 2 all temp/sphere -compute_modify 2 dynamic yes - -thermo 100 -thermo_style custom step atoms temp c_1 c_2 press -thermo_modify lost ignore -compute_modify thermo_temp dynamic yes - -#dump 2 all image 100 image.*.jpg type type # zoom 1.4 adiam 1.0 box no 0.0 axes yes 0.9 0.03 -#dump_modify 2 pad 5 - -run 5000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65 -> bins = 31 31 31 -Memory usage per processor = 0.0990257 Mbytes -Step Atoms Temp c_1 c_2 Press - 0 0 0 0 0 0 - 100 21 0.54270729 0.54270729 0.26473526 0.0013567682 - 200 21 0.87606961 0.87606961 0.42735103 0.002190174 - 300 21 1.1428374 1.1428374 0.55748167 0.0028570936 - 400 21 1.3543103 1.3543103 0.66829516 0.0033857758 - 500 21 1.0677786 1.0677786 0.53582407 0.0045048164 - 600 56 0.6744286 0.6744286 0.3502938 0.0047464584 - 700 56 0.75569283 0.75569283 0.39779462 0.0051953882 - 800 56 0.61597505 0.61597505 0.32943642 0.0086022783 - 900 56 0.65260802 0.65260802 0.34474044 0.0059298996 - 1000 56 0.51624952 0.51624952 0.28326898 0.0067827337 - 1100 56 0.46050076 0.46050076 0.25656319 0.0061891094 - 1200 81 0.39112377 0.39112377 0.21690744 0.0086559347 - 1300 81 0.33302801 0.33302801 0.19110222 0.0033381288 - 1400 81 0.39333146 0.39333146 0.21220965 0.0041348597 - 1500 81 0.35493951 0.35493951 0.19924958 0.00373736 - 1600 81 0.34154491 0.34154491 0.19031147 0.005349672 - 1700 100 0.25598828 0.25598828 0.14171498 0.0092236643 - 1800 100 0.2114074 0.2114074 0.12162965 0.0027213483 - 1900 100 0.21810423 0.21810423 0.12176698 0.0036436054 - 2000 100 0.2553198 0.2553198 0.13900087 0.0032844518 - 2100 100 0.24809936 0.24809936 0.13753654 0.0088764777 - 2200 100 0.22455625 0.22455625 0.12500973 0.0043515755 - 2300 100 0.19586871 0.19586871 0.11064996 0.0055176298 - 2400 100 0.059621411 0.059621411 0.045535517 0.00079910861 - 2500 100 0.052217518 0.052217518 0.038542594 0.0009759424 - 2600 100 0.036907358 0.036907358 0.027550263 0.0014047668 - 2700 100 0.027926944 0.027926944 0.020599405 0.00063362027 - 2800 100 0.020876282 0.020876282 0.015385856 0.00066161626 - 2900 100 0.010390963 0.010390963 0.0085038611 0.00026222195 - 3000 100 0.0080105974 0.0080105974 0.006995365 0.00059521652 - 3100 100 0.0087388005 0.0087388005 0.0069051613 0.00028045343 - 3200 100 0.0078828927 0.0078828927 0.0060159861 0.00014819289 - 3300 100 0.0039336821 0.0039336821 0.0036525886 0.0001439482 - 3400 100 0.0037684472 0.0037684472 0.0031531439 0.00010653386 - 3500 100 0.0023527874 0.0023527874 0.0020983632 6.3797052e-05 - 3600 100 0.0018768162 0.0018768162 0.0017248798 0.00014904114 - 3700 100 0.00135595 0.00135595 0.0013962044 6.2461444e-05 - 3800 100 0.0012673777 0.0012673777 0.0013074364 0.00028034063 - 3900 100 0.00081311806 0.00081311806 0.00095642595 7.9543605e-05 - 4000 100 0.00059774673 0.00059774673 0.00074849615 6.8190201e-05 - 4100 100 0.00052811986 0.00052811986 0.00067263919 5.012633e-05 - 4200 100 0.00049555855 0.00049555855 0.00061736675 4.9888372e-05 - 4300 100 0.00048274473 0.00048274473 0.00059050389 5.1381757e-05 - 4400 100 0.00047341333 0.00047341333 0.00058083446 5.02623e-05 - 4500 100 0.00046792237 0.00046792237 0.00057416894 4.9019652e-05 - 4600 100 0.00046035378 0.00046035378 0.00056694823 6.0353699e-05 - 4700 100 0.00038114933 0.00038114933 0.0004980117 6.5173515e-05 - 4800 100 0.0003783967 0.0003783967 0.00049488428 4.8463898e-05 - 4900 100 0.00027940611 0.00027940611 0.00041517649 5.0979155e-05 - 5000 100 0.00026071989 0.00026071989 0.00040045214 5.151673e-05 -Loop time of 0.0799825 on 4 procs for 5000 steps with 100 atoms - -Performance: 27005901.076 tau/day, 62513.660 timesteps/s -96.6% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00093961 | 0.0032012 | 0.0054553 | 3.8 | 4.00 -Neigh | 0.0032456 | 0.0046872 | 0.0061908 | 2.0 | 5.86 -Comm | 0.014328 | 0.02121 | 0.029619 | 4.7 | 26.52 -Output | 0.0011828 | 0.0014142 | 0.0015574 | 0.4 | 1.77 -Modify | 0.002455 | 0.013876 | 0.026567 | 9.6 | 17.35 -Other | | 0.03559 | | | 44.50 - -Nlocal: 25 ave 51 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 4.75 ave 11 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Neighs: 39.5 ave 85 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 158 -Ave neighs/atom = 1.58 -Neighbor list builds = 305 -Dangerous builds = 0 - -region container delete -variable theta equal (step-5000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 0 0 1 -run 5000 -Memory usage per processor = 5.16122 Mbytes -Step Atoms Temp c_1 c_2 Press - 5000 100 0.00026071989 0.00026071989 0.00040045214 5.1497323e-05 - 5100 100 0.66352492 0.66352492 0.35750241 0.015948709 - 5200 100 0.6922229 0.6922229 0.37176131 0.011025479 - 5300 100 0.76307067 0.76307067 0.40325027 0.010979511 - 5400 100 0.83871418 0.83871418 0.43756084 0.012600965 - 5500 100 0.93090048 0.93090048 0.4817574 0.012306942 - 5600 100 0.98338567 0.98338567 0.50374148 0.015434412 - 5700 100 1.0455442 1.0455442 0.53265847 0.017959409 - 5800 100 1.1081511 1.1081511 0.56112842 0.018832417 - 5900 100 1.1724309 1.1724309 0.59276447 0.019257973 - 6000 100 1.1914813 1.1914813 0.60201665 0.019694573 - 6100 100 1.2417733 1.2417733 0.62578893 0.019616524 - 6200 100 1.2612898 1.2612898 0.63503847 0.020442394 - 6300 100 1.2657345 1.2657345 0.63714395 0.020498843 - 6400 100 1.2678009 1.2678009 0.63828941 0.019900919 - 6500 100 1.284156 1.284156 0.64724666 0.020147256 - 6600 100 1.3090278 1.3090278 0.65925035 0.02136883 - 6700 100 1.3122075 1.3122075 0.66136807 0.020782325 - 6800 100 1.3147107 1.3147107 0.66026206 0.022887611 - 6900 100 1.3185295 1.3185295 0.66157265 0.021249838 - 7000 100 1.3232771 1.3232771 0.66334852 0.021738995 - 7100 100 1.3375003 1.3375003 0.67017176 0.021997185 - 7200 100 1.3349835 1.3349835 0.66895884 0.022149977 - 7300 100 1.3388711 1.3388711 0.67061163 0.021662545 - 7400 100 1.338676 1.338676 0.67074642 0.021076102 - 7500 100 1.3409052 1.3409052 0.67205098 0.021664853 - 7600 100 1.3499236 1.3499236 0.67612412 0.021653422 - 7700 100 1.3479719 1.3479719 0.67510646 0.021873569 - 7800 100 1.3489138 1.3489138 0.67563223 0.021419315 - 7900 100 1.357018 1.357018 0.6795804 0.022201202 - 8000 100 1.3540513 1.3540513 0.67843711 0.02275761 - 8100 100 1.3560429 1.3560429 0.67947065 0.022421723 - 8200 100 1.3590694 1.3590694 0.6806094 0.022004213 - 8300 100 1.3592154 1.3592154 0.68083948 0.021923269 - 8400 100 1.3601392 1.3601392 0.68121418 0.022155184 - 8500 100 1.3622149 1.3622149 0.6824182 0.022126924 - 8600 100 1.3651697 1.3651697 0.68397342 0.022195287 - 8700 100 1.3679254 1.3679254 0.68540978 0.023609651 - 8800 100 1.3686254 1.3686254 0.68559712 0.02242291 - 8900 100 1.3761277 1.3761277 0.68897201 0.023594162 - 9000 100 1.379968 1.379968 0.69045216 0.022516846 - 9100 100 1.3784732 1.3784732 0.68955121 0.022836115 - 9200 100 1.376848 1.376848 0.6885551 0.02279321 - 9300 100 1.3799231 1.3799231 0.68964009 0.023105818 - 9400 100 1.3817992 1.3817992 0.69057466 0.023062265 - 9500 100 1.3836544 1.3836544 0.69156755 0.024363244 - 9600 100 1.388032 1.388032 0.69348762 0.024930983 - 9700 100 1.3943738 1.3943738 0.6965703 0.024448451 - 9800 100 1.3963094 1.3963094 0.6971039 0.02341203 - 9900 100 1.3995489 1.3995489 0.69881652 0.023502542 - 10000 100 1.3974742 1.3974742 0.69765474 0.02340004 -Loop time of 0.18267 on 4 procs for 5000 steps with 100 atoms - -Performance: 11824571.055 tau/day, 27371.692 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010765 | 0.012038 | 0.023519 | 9.9 | 6.59 -Neigh | 0.0057316 | 0.010541 | 0.015351 | 4.6 | 5.77 -Comm | 0.0067229 | 0.017007 | 0.028509 | 7.8 | 9.31 -Output | 0.0011928 | 0.002021 | 0.0027668 | 1.6 | 1.11 -Modify | 0.009697 | 0.053707 | 0.098413 | 19.0 | 29.40 -Other | | 0.08736 | | | 47.82 - -Nlocal: 25 ave 51 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 3.25 ave 8 max 0 min -Histogram: 2 0 0 0 0 0 1 0 0 1 -Neighs: 46.75 ave 104 max 0 min -Histogram: 2 0 0 0 0 0 0 1 0 1 - -Total # of neighbors = 187 -Ave neighs/atom = 1.87 -Neighbor list builds = 633 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Memory usage per processor = 5.16122 Mbytes -Step Atoms Temp c_1 c_2 Press - 10000 100 1.3974742 1.3974742 0.69765474 0.023347613 - 10100 100 0.34944285 0.34944285 0.20251378 0.019176827 - 10200 100 0.22524385 0.22524385 0.14368424 0.0033260831 - 10300 100 0.15243438 0.15243438 0.11070165 0.0064816535 - 10400 100 0.1143586 0.1143586 0.087867032 0.0024091961 - 10500 100 0.092025102 0.092025102 0.071291506 0.0030683413 - 10600 100 0.071051442 0.071051442 0.05700858 0.00100243 - 10700 100 0.058346771 0.058346771 0.04843626 0.0006073275 - 10800 100 0.048700232 0.048700232 0.039550383 0.00091511006 - 10900 100 0.036880936 0.036880936 0.029482183 0.0011698854 - 11000 100 0.028768807 0.028768807 0.023865852 0.0011980794 - 11100 100 0.022823005 0.022823005 0.018819891 0.0004639259 - 11200 100 0.016954703 0.016954703 0.014075803 0.00085142865 - 11300 100 0.015359685 0.015359685 0.01295219 0.00026241662 - 11400 100 0.012748378 0.012748378 0.011085291 0.00045626939 - 11500 100 0.010464459 0.010464459 0.0087024732 0.00029325411 - 11600 100 0.0099186727 0.0099186727 0.0080127406 0.00031388584 - 11700 100 0.0088308874 0.0088308874 0.0072317369 0.00017850972 - 11800 100 0.0081740195 0.0081740195 0.0066522963 0.00012282618 - 11900 100 0.0079005289 0.0079005289 0.0063346391 0.00010630403 - 12000 100 0.0066277573 0.0066277573 0.0054122601 5.4791661e-05 - 12100 100 0.00567928 0.00567928 0.0047331385 9.2668647e-05 - 12200 100 0.005282803 0.005282803 0.0043827202 8.7820361e-05 - 12300 100 0.0051590302 0.0051590302 0.0042806737 6.5433983e-05 - 12400 100 0.0049013329 0.0049013329 0.0040882737 6.2007733e-05 - 12500 100 0.0044725745 0.0044725745 0.0037535523 6.1132729e-05 - 12600 100 0.0043131884 0.0043131884 0.0035845765 5.3375706e-05 - 12700 100 0.0042020236 0.0042020236 0.0034902096 0.0001192142 - 12800 100 0.0041367453 0.0041367453 0.003433341 0.00011052418 - 12900 100 0.0039862367 0.0039862367 0.0033026224 5.2674711e-05 - 13000 100 0.0033163769 0.0033163769 0.0028118123 5.9042575e-05 - 13100 100 0.0030645983 0.0030645983 0.002571872 4.9521551e-05 - 13200 100 0.002808301 0.002808301 0.0023652684 3.4748246e-05 - 13300 100 0.002556475 0.002556475 0.0021699595 0.00042840611 - 13400 100 0.0023430405 0.0023430405 0.0019913198 2.2687303e-05 - 13500 100 0.0021422817 0.0021422817 0.0018017112 -6.7761855e-06 - 13600 100 0.0020993702 0.0020993702 0.001749657 2.5979707e-05 - 13700 100 0.0019871396 0.0019871396 0.0016647634 5.754995e-05 - 13800 100 0.0017311886 0.0017311886 0.0014696399 2.1585018e-05 - 13900 100 0.0016249641 0.0016249641 0.0013982224 2.0108931e-05 - 14000 100 0.0015874763 0.0015874763 0.0013613318 0.00018348921 - 14100 100 0.0013772541 0.0013772541 0.0012193388 1.9336869e-05 - 14200 100 0.0013587865 0.0013587865 0.0012054213 1.807845e-05 - 14300 100 0.0011824329 0.0011824329 0.0010348168 0.00017307518 - 14400 100 0.0011387278 0.0011387278 0.0010010725 1.4091757e-05 - 14500 100 0.0010441599 0.0010441599 0.00092205881 1.3630652e-05 - 14600 100 0.00096839518 0.00096839518 0.00086828535 1.2437299e-05 - 14700 100 0.00094215882 0.00094215882 0.00084418599 5.3989122e-05 - 14800 100 0.00077297853 0.00077297853 0.00070382005 8.5049867e-06 - 14900 100 0.00072181281 0.00072181281 0.00066110432 8.9324335e-06 - 15000 100 0.00070122327 0.00070122327 0.00063826734 3.4876262e-05 -Loop time of 0.0815294 on 4 procs for 5000 steps with 100 atoms - -Performance: 26493517.176 tau/day, 61327.586 timesteps/s -97.8% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.00076294 | 0.0033154 | 0.0062585 | 4.3 | 4.07 -Neigh | 0.0010953 | 0.0020078 | 0.002914 | 2.0 | 2.46 -Comm | 0.0021389 | 0.012184 | 0.023433 | 9.1 | 14.94 -Output | 0.0011332 | 0.0014591 | 0.0017147 | 0.7 | 1.79 -Modify | 0.00083971 | 0.017889 | 0.035367 | 12.7 | 21.94 -Other | | 0.04467 | | | 54.79 - -Nlocal: 25 ave 54 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 3.75 ave 8 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 37.5 ave 97 max 0 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 150 -Ave neighs/atom = 1.5 -Neighbor list builds = 120 -Dangerous builds = 0 - -region container delete -variable theta equal (step-15000)*(4.0*PI/5000) -region container block -6 6 -6 6 -6 6 units box rotate v_theta 0 0 0 1 1 1 -run 5000 -Memory usage per processor = 5.16122 Mbytes -Step Atoms Temp c_1 c_2 Press - 15000 100 0.00070122327 0.00070122327 0.00063826734 3.4742207e-05 - 15100 100 1.1981004 1.1981004 0.74046013 0.017300203 - 15200 100 1.2197457 1.2197457 0.75847511 0.016724637 - 15300 100 1.1794198 1.1794198 0.77076582 0.017228755 - 15400 100 1.4027714 1.4027714 0.87950036 0.021028602 - 15500 100 1.5514702 1.5514702 0.95040716 0.019935207 - 15600 100 1.8360404 1.8360404 1.0987247 0.02494663 - 15700 100 2.0317625 2.0317625 1.2004001 0.029286087 - 15800 100 2.0478625 2.0478625 1.189893 0.031660426 - 15900 100 2.1289888 2.1289888 1.2083316 0.028754408 - 16000 100 2.2261493 2.2261493 1.2550891 0.030665647 - 16100 100 2.3005184 2.3005184 1.29238 0.036511242 - 16200 100 2.4515818 2.4515818 1.3563253 0.033787104 - 16300 100 2.4524614 2.4524614 1.3571527 0.031905963 - 16400 100 2.5592541 2.5592541 1.405001 0.035688651 - 16500 100 2.5311864 2.5311864 1.3918694 0.032451265 - 16600 100 2.6471904 2.6471904 1.4481739 0.034763978 - 16700 100 2.7024085 2.7024085 1.4785065 0.037514299 - 16800 100 2.8116979 2.8116979 1.5403269 0.03585152 - 16900 100 2.9095374 2.9095374 1.5962283 0.038244982 - 17000 100 2.9228985 2.9228985 1.5978628 0.037971615 - 17100 100 2.983589 2.983589 1.6205713 0.038332341 - 17200 100 3.1245984 3.1245984 1.6925827 0.042532223 - 17300 100 3.1060575 3.1060575 1.6713928 0.052589575 - 17400 100 3.2494904 3.2494904 1.7567188 0.044783721 - 17500 100 3.2313349 3.2313349 1.7549177 0.044959213 - 17600 100 3.3928412 3.3928412 1.822978 0.052512199 - 17700 100 3.3064729 3.3064729 1.7924768 0.046624738 - 17800 100 3.1907518 3.1907518 1.7406131 0.042864325 - 17900 100 3.0224556 3.0224556 1.6641648 0.040151025 - 18000 100 3.105271 3.105271 1.7045599 0.047137803 - 18100 100 3.0293425 3.0293425 1.6626024 0.04198758 - 18200 100 3.139773 3.139773 1.7310307 0.040137164 - 18300 100 2.9732894 2.9732894 1.6555933 0.03777758 - 18400 100 3.1250324 3.1250324 1.739812 0.038542298 - 18500 100 3.1687407 3.1687407 1.7593494 0.041591022 - 18600 100 3.2880821 3.2880821 1.8169373 0.042503015 - 18700 100 3.4877047 3.4877047 1.9049979 0.048156272 - 18800 100 3.7982973 3.7982973 2.055323 0.049805341 - 18900 100 3.9922267 3.9922267 2.1260665 0.062688073 - 19000 100 3.8620284 3.8620284 2.0652184 0.064418518 - 19100 100 3.8757665 3.8757665 2.0615465 0.058600317 - 19200 100 3.9425495 3.9425495 2.1030375 0.053714175 - 19300 100 3.8589133 3.8589133 2.0485568 0.05531747 - 19400 100 3.9202395 3.9202395 2.0904529 0.056324297 - 19500 100 3.9748628 3.9748628 2.1114492 0.055590699 - 19600 100 3.8876771 3.8876771 2.0918436 0.052415532 - 19700 100 3.8975921 3.8975921 2.0755799 0.050647718 - 19800 100 3.7488333 3.7488333 2.0024562 0.056966734 - 19900 100 3.7818574 3.7818574 2.00915 0.050079148 - 20000 100 3.4510736 3.4510736 1.8525818 0.053548452 -Loop time of 0.156607 on 4 procs for 5000 steps with 100 atoms - -Performance: 13792452.627 tau/day, 31926.974 timesteps/s -98.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030923 | 0.0049732 | 0.0071678 | 2.1 | 3.18 -Neigh | 0.012225 | 0.015592 | 0.017859 | 1.7 | 9.96 -Comm | 0.034876 | 0.037526 | 0.040807 | 1.1 | 23.96 -Output | 0.0013812 | 0.0015668 | 0.0017419 | 0.3 | 1.00 -Modify | 0.026932 | 0.044011 | 0.054787 | 5.0 | 28.10 -Other | | 0.05294 | | | 33.80 - -Nlocal: 25 ave 41 max 12 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -Nghost: 3.25 ave 6 max 1 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 35.75 ave 59 max 9 min -Histogram: 1 0 0 0 0 1 1 0 0 1 - -Total # of neighbors = 143 -Ave neighs/atom = 1.43 -Neighbor list builds = 917 -Dangerous builds = 0 - -region container delete -region container block -6 6 -6 6 -6 6 units box -run 5000 -Memory usage per processor = 5.16122 Mbytes -Step Atoms Temp c_1 c_2 Press - 20000 100 3.4510736 3.4510736 1.8525818 0.053182767 - 20100 100 0.99241675 0.99241675 0.61590164 0.015233656 - 20200 100 0.92799489 0.92799489 0.55540992 0.011885237 - 20300 100 0.9171573 0.9171573 0.54477252 0.012926388 - 20400 100 0.86718407 0.86718407 0.5145422 0.011384414 - 20500 100 0.84470122 0.84470122 0.50181203 0.010482207 - 20600 100 0.93025469 0.93025469 0.53939952 0.011377044 - 20700 100 0.96631348 0.96631348 0.55772027 0.015287231 - 20800 100 0.90708015 0.90708015 0.52037018 0.014854537 - 20900 100 0.73319001 0.73319001 0.42824847 0.0092980012 - 21000 100 0.3371096 0.3371096 0.21272171 0.0061783554 - 21100 100 0.21771022 0.21771022 0.14128887 0.0082147558 - 21200 100 0.18133275 0.18133275 0.11945636 0.0055722731 - 21300 100 0.17117199 0.17117199 0.11048263 0.0027980106 - 21400 100 0.15741047 0.15741047 0.10346676 0.0023057723 - 21500 100 0.10045855 0.10045855 0.069905343 0.0023941181 - 21600 100 0.066094864 0.066094864 0.051285108 0.0022519002 - 21700 100 0.048622069 0.048622069 0.040662255 0.00073951939 - 21800 100 0.046829799 0.046829799 0.037431722 0.0015913976 - 21900 100 0.025308514 0.025308514 0.02092076 0.00064225773 - 22000 100 0.016326886 0.016326886 0.013588504 0.00087416572 - 22100 100 0.011892981 0.011892981 0.010417133 0.00080132313 - 22200 100 0.011974602 0.011974602 0.010342276 0.00044437732 - 22300 100 0.012567486 0.012567486 0.010294969 0.00048413872 - 22400 100 0.011676022 0.011676022 0.0091714238 0.00066567365 - 22500 100 0.0098737136 0.0098737136 0.0079252142 0.00024081335 - 22600 100 0.0052495523 0.0052495523 0.0047802341 0.00029167814 - 22700 100 0.0049396543 0.0049396543 0.0043570686 0.00019793167 - 22800 100 0.004469254 0.004469254 0.0038657445 0.00052965165 - 22900 100 0.0043837877 0.0043837877 0.0034611363 0.00045595698 - 23000 100 0.003439309 0.003439309 0.0028031344 0.00025784869 - 23100 100 0.0034805091 0.0034805091 0.0027537344 0.00012746906 - 23200 100 0.0045502061 0.0045502061 0.0032298328 0.00024006432 - 23300 100 0.0028553043 0.0028553043 0.0023107483 0.00012803066 - 23400 100 0.0022736412 0.0022736412 0.0018560302 0.0002706771 - 23500 100 0.0020966521 0.0020966521 0.0017106541 0.00014239612 - 23600 100 0.0018760993 0.0018760993 0.0015415318 0.00010892634 - 23700 100 0.0022362451 0.0022362451 0.0017014519 0.00012547256 - 23800 100 0.0017603403 0.0017603403 0.0014681398 0.00023372731 - 23900 100 0.0023396747 0.0023396747 0.0016700312 0.00017014305 - 24000 100 0.0012059144 0.0012059144 0.0009982224 3.6215959e-05 - 24100 100 0.0011739433 0.0011739433 0.00097155852 3.6169918e-05 - 24200 100 0.0011071139 0.0011071139 0.00092095478 8.8000847e-05 - 24300 100 0.0011078659 0.0011078659 0.00092073833 4.8706222e-05 - 24400 100 0.0011037562 0.0011037562 0.00091673546 3.7548502e-05 - 24500 100 0.00098422752 0.00098422752 0.00083054499 9.1151844e-05 - 24600 100 0.00097403646 0.00097403646 0.00082364881 5.0914687e-05 - 24700 100 0.00093082012 0.00093082012 0.00079047801 3.2230016e-05 - 24800 100 0.0009138973 0.0009138973 0.00075880177 2.8780789e-05 - 24900 100 0.0012881027 0.0012881027 0.00093025416 1.6385252e-05 - 25000 100 0.00076099168 0.00076099168 0.00065175575 9.417272e-06 -Loop time of 0.0846543 on 4 procs for 5000 steps with 100 atoms - -Performance: 25515528.493 tau/day, 59063.723 timesteps/s -98.9% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0010469 | 0.0037468 | 0.0067947 | 4.3 | 4.43 -Neigh | 0.0032442 | 0.0047541 | 0.0065064 | 2.0 | 5.62 -Comm | 0.0085762 | 0.016923 | 0.024509 | 5.8 | 19.99 -Output | 0.0011523 | 0.0014572 | 0.0016789 | 0.6 | 1.72 -Modify | 0.0017715 | 0.016296 | 0.031399 | 11.1 | 19.25 -Other | | 0.04148 | | | 49.00 - -Nlocal: 25 ave 50 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 6 ave 13 max 0 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 39 ave 80 max 0 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 156 -Ave neighs/atom = 1.56 -Neighbor list builds = 284 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/granregion/log.6Oct16.granregion.funnel.g++.1 b/examples/granregion/log.6Oct16.granregion.funnel.g++.1 deleted file mode 100644 index 86faeb34013154b00fba1450cf75a42f6264f489..0000000000000000000000000000000000000000 --- a/examples/granregion/log.6Oct16.granregion.funnel.g++.1 +++ /dev/null @@ -1,608 +0,0 @@ -LAMMPS (5 Oct 2016) -# pour particles into cone-shaped funnel, settle them, let them run out bottom - -variable name string funnel_pour - -thermo_modify flush yes -units si -variable PI equal 3.141592653589 -variable seed equal 14314 - -############################################### -# Geometry-related parameters -############################################### - -variable xlo equal 10 -variable xhi equal 40 -variable ylo equal 10 -variable yhi equal 40 -variable zlo equal -20 -variable zhi equal 50 - -variable xc equal 25 -variable yc equal 25 - -variable zconehi equal 50 -variable zconelo equal 10 -variable zcyllo equal 0 -variable radconelo equal 2 -variable radconehi equal 20 - -################################################ -# Particle sizes -################################################ - -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable skin equal ${rhi} -variable skin equal 0.5 - -############################################### -# Granular contact parameters -############################################### - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable density equal 1.0 -variable EYoung equal 10^5 -variable Poisson equal 2.0/7.0 -variable GShear equal ${EYoung}/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+0.285714285714286)) - -variable gravity equal 1.0 - -variable reff equal 0.5*(${rhi}+${rlo}) -variable reff equal 0.5*(0.5+${rlo}) -variable reff equal 0.5*(0.5+0.25) -variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 -variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 -variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 - -## Typical way to set kn, kt, etc.: -variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) -variable kt equal 4.0*${GShear}/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) - -variable a equal (-2.0*log(${coeffRes})/${PI})^2 -variable a equal (-2.0*log(0.1)/${PI})^2 -variable a equal (-2.0*log(0.1)/3.141592653589)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 903.503751814138*0.5 - -variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) - -variable dt equal ${tcol}*0.05 -variable dt equal 0.00210943016014969*0.05 -timestep ${dt} -timestep 0.000105471508007485 - -############################################### -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton off -atom_style sphere - -boundary p p f - -region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 40 ${zlo} ${zhi} -region boxreg block 10 40 10 40 -20 ${zhi} -region boxreg block 10 40 10 40 -20 50 -create_box 1 boxreg -Created orthogonal box = (10 10 -20) to (40 40 50) - 1 by 1 by 1 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 -pair_coeff * * - -neighbor ${skin} bin -neighbor 0.5 bin -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 30 -> bins = 1 1 3 -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -# insertion region for fix/pour - -region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box -region insreg cylinder z 25 ${yc} 10 30 50 side in units box -region insreg cylinder z 25 25 10 30 50 side in units box - -# define cone and cylinder regions - see lammps doc on region command -# note new open options - -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 2 - -region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open -region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 - -region hopreg union 2 conereg cylreg - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - - -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 3000 every 59965 steps, 2000 by step 1 - -#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) -thermo_modify flush yes lost warn - -# Initial run to fill up the cone - -run 20000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.5 - ghost atom cutoff = 1.5 - binsize = 0.75 -> bins = 40 40 94 -Memory usage per processor = 3.59417 Mbytes -Step CPU Atoms KinEng - 0 0 0 -0 - 1000 0.54582715 2000 -0 - 2000 0.93155909 2000 -0 - 3000 1.3159981 2000 -0 - 4000 1.697911 2000 -0 - 5000 2.080133 2000 -0 - 6000 2.461525 2000 -0 - 7000 2.842278 2000 -0 - 8000 3.222302 2000 -0 - 9000 3.6018171 2000 -0 - 10000 3.9843922 2000 -0 - 11000 4.363066 2000 -0 - 12000 4.743022 2000 -0 - 13000 5.121953 2000 -0 - 14000 5.5021431 2000 -0 - 15000 5.8807089 2000 -0 - 16000 6.2604752 2000 -0 - 17000 6.640244 2000 -0 - 18000 7.0199981 2000 -0 - 19000 7.40029 2000 -0 - 20000 7.7834539 2000 -0 -Loop time of 7.78348 on 1 procs for 20000 steps with 2000 atoms - -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.64588 | 0.64588 | 0.64588 | 0.0 | 8.30 -Neigh | 0.097229 | 0.097229 | 0.097229 | 0.0 | 1.25 -Comm | 0.011505 | 0.011505 | 0.011505 | 0.0 | 0.15 -Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.01 -Modify | 6.8117 | 6.8117 | 6.8117 | 0.0 | 87.51 -Other | | 0.2168 | | | 2.79 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 1537 ave 1537 max 1537 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1537 -Ave neighs/atom = 0.7685 -Neighbor list builds = 69 -Dangerous builds = 0 -unfix ins -run 150000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.49993 - ghost atom cutoff = 1.49993 - binsize = 0.749963 -> bins = 41 41 94 -Memory usage per processor = 9.40639 Mbytes -Step CPU Atoms KinEng - 20000 0 2000 6443.7665 - 21000 0.37979388 2000 6572.3531 - 22000 0.76149178 2000 6723.8376 - 23000 1.1449339 2000 6853.1812 - 24000 1.529017 2000 6976.0209 - 25000 1.9145579 2000 7096.9955 - 26000 2.30124 2000 7215.5795 - 27000 2.6893978 2000 7349.2382 - 28000 3.0777299 2000 7471.8719 - 29000 3.4699018 2000 7574.7988 - 30000 3.8656738 2000 7660.2353 - 31000 4.2606828 2000 7703.5736 - 32000 4.6632309 2000 7643.5299 - 33000 5.0728998 2000 7520.14 - 34000 5.4878559 2000 7372.2247 - 35000 5.910604 2000 7192.1639 - 36000 6.340683 2000 6985.7075 - 37000 6.8159268 2000 6858.944 - 38000 7.2553098 2000 6717.0485 - 39000 7.699847 2000 6541.6874 - 40000 8.1524599 2000 6382.1661 - 41000 8.6083429 2000 6235.6681 - 42000 9.0669999 2000 6103.095 - 43000 9.5359929 2000 5951.0523 - 44000 10.012767 2000 5811.0158 - 45000 10.497891 2000 5627.7273 - 46000 10.988827 2000 5471.7262 - 47000 11.48741 2000 5299.1205 - 48000 11.990619 2000 5164.1642 - 49000 12.497663 2000 5006.5014 - 50000 13.020399 2000 4872.2336 - 51000 13.548012 2000 4694.5332 - 52000 14.082238 2000 4515.5164 - 53000 14.622731 2000 4384.7531 - 54000 15.170292 2000 4215.1354 - 55000 15.721908 2000 4063.0658 - 56000 16.285099 2000 3895.7872 - 57000 16.858606 2000 3693.0537 - 58000 17.440427 2000 3514.887 - 59000 18.03239 2000 3268.5625 - 60000 18.640969 2000 3049.7365 - 61000 19.245721 2000 2885.6786 - 62000 19.85574 2000 2652.9108 - 63000 20.47405 2000 2408.6484 - 64000 21.10165 2000 2126.9549 - 65000 21.743939 2000 1879.2829 - 66000 22.39462 2000 1645.0406 - 67000 23.059044 2000 1425.8023 - 68000 23.730976 2000 1160.2206 - 69000 24.410132 2000 961.78467 - 70000 25.096468 2000 785.64232 - 71000 25.778622 2000 626.09642 - 72000 26.474474 2000 468.40645 - 73000 27.171065 2000 358.58331 - 74000 27.860177 2000 299.43443 - 75000 28.544588 2000 246.40717 - 76000 29.226358 2000 206.30408 - 77000 29.902697 2000 176.97739 - 78000 30.577693 2000 144.25328 - 79000 31.269697 2000 115.11502 - 80000 31.977588 2000 97.780887 - 81000 32.685445 2000 82.593472 - 82000 33.397946 2000 72.226521 - 83000 34.114464 2000 62.978026 - 84000 34.831341 2000 55.350711 - 85000 35.545558 2000 51.162661 - 86000 36.266238 2000 46.100957 - 87000 36.99804 2000 41.19148 - 88000 37.743379 2000 36.31567 - 89000 38.499655 2000 32.456379 - 90000 39.270287 2000 30.16589 - 91000 40.035401 2000 27.36473 - 92000 40.799095 2000 25.488138 - 93000 41.564371 2000 23.674866 - 94000 42.335499 2000 22.219066 - 95000 43.114508 2000 20.982603 - 96000 43.897793 2000 19.840979 - 97000 44.685675 2000 19.092279 - 98000 45.483452 2000 18.20277 - 99000 46.282718 2000 17.512786 - 100000 47.085373 2000 16.921053 - 101000 47.888376 2000 16.228234 - 102000 48.698546 2000 15.958752 - 103000 49.51312 2000 15.640913 - 104000 50.330832 2000 14.016542 - 105000 51.146589 2000 13.484725 - 106000 51.96128 2000 13.369222 - 107000 52.781047 2000 12.965898 - 108000 53.604374 2000 12.268212 - 109000 54.424389 2000 11.492904 - 110000 55.253544 2000 11.110936 - 111000 56.077677 2000 10.05383 - 112000 56.904333 2000 10.159311 - 113000 57.729366 2000 10.071694 - 114000 58.559509 2000 9.820289 - 115000 59.391732 2000 9.4736012 - 116000 60.221045 2000 9.5616457 - 117000 61.052557 2000 8.6478552 - 118000 61.890195 2000 8.7425719 - 119000 62.726358 2000 8.4741204 - 120000 63.565646 2000 7.772287 - 121000 64.397804 2000 6.9466866 - 122000 65.231394 2000 6.7645153 - 123000 66.064887 2000 6.6568629 - 124000 66.901915 2000 6.7578346 - 125000 67.741833 2000 6.7845523 - 126000 68.582414 2000 6.8385357 - 127000 69.421944 2000 6.8984218 - 128000 70.262972 2000 7.031649 - 129000 71.108668 2000 6.5894805 - 130000 71.954121 2000 6.6452991 - 131000 72.795366 2000 6.7278453 - 132000 73.639866 2000 6.679577 - 133000 74.484945 2000 6.8049542 - 134000 75.326506 2000 6.9015567 - 135000 76.171268 2000 7.2052436 - 136000 77.015739 2000 7.5532841 - 137000 77.861613 2000 7.2577958 - 138000 78.706479 2000 7.5218509 - 139000 79.549466 2000 7.5221639 - 140000 80.398284 2000 7.6657717 - 141000 81.240794 2000 7.9761942 - 142000 82.087164 2000 8.2314258 - 143000 82.931215 2000 8.3019975 - 144000 83.777896 2000 8.0179905 - 145000 84.622383 2000 8.2517491 - 146000 85.469753 2000 6.9481522 - 147000 86.315756 2000 6.6131212 - 148000 87.164711 2000 6.7706881 - 149000 88.012004 2000 6.8104528 - 150000 88.861557 2000 6.7339102 - 151000 89.708494 2000 6.4777998 - 152000 90.558437 2000 6.3011889 - 153000 91.40365 2000 6.3101502 - 154000 92.249997 2000 6.5542552 - 155000 93.099774 2000 6.7687268 - 156000 93.945557 2000 6.7974687 - 157000 94.795065 2000 6.4615869 - 158000 95.645761 2000 6.5566144 - 159000 96.495711 2000 6.4371 - 160000 97.349979 2000 6.4540668 - 161000 98.19875 2000 6.6987231 - 162000 99.049934 2000 6.2464506 - 163000 99.902813 2000 4.7573102 - 164000 100.75416 2000 4.7782706 - 165000 101.60479 2000 4.9414064 - 166000 102.45183 2000 4.970526 - 167000 103.30172 2000 5.1492473 - 168000 104.15283 2000 5.3633229 - 169000 105.00583 2000 4.3464936 - 170000 105.85919 2000 3.6784016 -Loop time of 105.859 on 1 procs for 150000 steps with 2000 atoms - -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 46.786 | 46.786 | 46.786 | -nan | 44.20 -Neigh | 0.88556 | 0.88556 | 0.88556 | 0.0 | 0.84 -Comm | 0.080127 | 0.080127 | 0.080127 | 0.0 | 0.08 -Output | 0.0033967 | 0.0033967 | 0.0033967 | 0.0 | 0.00 -Modify | 56.418 | 56.418 | 56.418 | 0.0 | 53.29 -Other | | 1.687 | | | 1.59 - -Nlocal: 2000 ave 2000 max 2000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 15507 ave 15507 max 15507 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 15507 -Ave neighs/atom = 7.7535 -Neighbor list builds = 401 -Dangerous builds = 0 - -# remove "plug" - need to redefine cylinder region & union - -region cylreg delete -region hopreg delete -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 - -region hopreg union 2 cylreg conereg - -unfix hopper3 -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -run 100000 -Memory usage per processor = 9.40667 Mbytes -Step CPU Atoms KinEng - 170000 0 2000 3.6784016 - 171000 0.84847808 2000 4.3936331 - 172000 1.6901879 2000 5.5750342 - 173000 2.523411 2000 6.8205762 - 174000 3.3501492 2000 8.9700613 - 175000 4.1766891 2000 11.336633 - 176000 4.9954321 2000 14.225242 - 177000 5.814229 2000 17.653262 - 178000 6.630548 2000 21.796078 - 179000 7.4493361 2000 26.660801 - 180000 8.2656369 2000 32.428193 - 181000 9.069953 2000 39.229088 - 182000 9.8759181 2000 46.242732 - 183000 10.674972 2000 54.604245 - 184000 11.47082 2000 63.96931 - 185000 12.259916 2000 74.132316 - 186000 13.046788 2000 84.690798 - 187000 13.832446 2000 95.486707 - 188000 14.612976 2000 106.68052 - 189000 15.391779 2000 118.91376 - 190000 16.160107 2000 131.90023 - 191000 16.919573 2000 146.30664 - 192000 17.677855 2000 161.10142 - 193000 18.4352 2000 174.91947 - 194000 19.188156 2000 191.47629 - 195000 19.937255 2000 208.19912 - 196000 20.687716 2000 224.80045 - 197000 21.43754 2000 243.29637 - 198000 22.18579 2000 262.88685 - 199000 22.932473 2000 282.34797 - 200000 23.680828 2000 302.78689 - 201000 24.428559 2000 323.48767 - 202000 25.167341 2000 345.99414 - 203000 25.904465 2000 368.54389 - 204000 26.635727 2000 393.49643 - 205000 27.366891 2000 417.82722 - 206000 28.094282 2000 443.67976 - 207000 28.821021 2000 470.35934 - 208000 29.545596 2000 499.01368 - 209000 30.267439 2000 528.99746 - 210000 30.993287 2000 561.03931 - 211000 31.713729 2000 594.0482 - 212000 32.42933 2000 628.20118 - 213000 33.14608 2000 662.585 - 214000 33.863882 2000 697.41408 - 215000 34.580495 2000 733.36799 - 216000 35.302571 2000 770.46796 - 217000 36.023821 2000 806.72007 - 218000 36.74189 2000 844.06965 - 219000 37.460105 2000 884.31774 - 220000 38.177705 2000 926.23771 - 221000 38.886587 2000 970.02095 - 222000 39.594003 2000 1015.3938 - 223000 40.29579 2000 1061.1281 - 224000 41.001112 2000 1107.9962 - 225000 41.706489 2000 1155.3656 - 226000 42.417622 1998 1196.6939 - 227000 43.133238 1996 1240.8434 - 228000 43.844991 1990 1260.0436 - 229000 44.545565 1986 1280.0431 - 230000 45.246651 1974 1285.222 - 231000 45.934355 1970 1311.8189 - 232000 46.624066 1960 1300.7922 - 233000 47.310339 1943 1282.113 - 234000 47.993433 1932 1261.0871 - 235000 48.66937 1918 1211.0667 - 236000 49.332954 1911 1232.6411 - 237000 49.99742 1898 1209.112 - 238000 50.664096 1888 1189.4002 - 239000 51.336205 1875 1151.415 - 240000 52.010198 1863 1108.0821 - 241000 52.680788 1856 1090.2279 - 242000 53.343069 1843 1062.9726 - 243000 53.996768 1830 1016.0933 - 244000 54.635882 1825 1023.5568 - 245000 55.271259 1817 1012.2897 - 246000 55.902793 1811 1019.8355 - 247000 56.541437 1802 996.81934 - 248000 57.182244 1793 971.29353 - 249000 57.827453 1785 947.98166 - 250000 58.473311 1771 898.58408 - 251000 59.1075 1762 851.46342 - 252000 59.73473 1754 826.46301 - 253000 60.362094 1747 808.08292 - 254000 60.989489 1737 778.86892 - 255000 61.616293 1720 702.90046 - 256000 62.243096 1709 665.14293 - 257000 62.866596 1703 628.63036 - 258000 63.48969 1702 645.42118 - 259000 64.119075 1696 617.03362 - 260000 64.752187 1692 607.96874 - 261000 65.374973 1690 619.83155 - 262000 65.991365 1688 622.09585 - 263000 66.608686 1682 612.86762 - 264000 67.220696 1681 636.53769 - 265000 67.830797 1678 638.33305 - 266000 68.439964 1675 635.97419 - 267000 69.043459 1672 634.91103 - 268000 69.643043 1669 638.50196 - 269000 70.250146 1667 646.16045 - 270000 70.86361 1664 659.62209 -Loop time of 70.8636 on 1 procs for 100000 steps with 1664 atoms - -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 33.501 | 33.501 | 33.501 | 0.0 | 47.27 -Neigh | 0.63279 | 0.63279 | 0.63279 | 0.0 | 0.89 -Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 0.08 -Output | 0.0021648 | 0.0021648 | 0.0021648 | 0.0 | 0.00 -Modify | 35.602 | 35.602 | 35.602 | 0.0 | 50.24 -Other | | 1.07 | | | 1.51 - -Nlocal: 1664 ave 1664 max 1664 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 11687 ave 11687 max 11687 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 11687 -Ave neighs/atom = 7.02344 -Neighbor list builds = 261 -Dangerous builds = 0 -Total wall time: 0:03:04 diff --git a/examples/granregion/log.6Oct16.granregion.funnel.g++.4 b/examples/granregion/log.6Oct16.granregion.funnel.g++.4 deleted file mode 100644 index fcbd050b76b5274ee9d29fb03563670926f98037..0000000000000000000000000000000000000000 --- a/examples/granregion/log.6Oct16.granregion.funnel.g++.4 +++ /dev/null @@ -1,608 +0,0 @@ -LAMMPS (5 Oct 2016) -# pour particles into cone-shaped funnel, settle them, let them run out bottom - -variable name string funnel_pour - -thermo_modify flush yes -units si -variable PI equal 3.141592653589 -variable seed equal 14314 - -############################################### -# Geometry-related parameters -############################################### - -variable xlo equal 10 -variable xhi equal 40 -variable ylo equal 10 -variable yhi equal 40 -variable zlo equal -20 -variable zhi equal 50 - -variable xc equal 25 -variable yc equal 25 - -variable zconehi equal 50 -variable zconelo equal 10 -variable zcyllo equal 0 -variable radconelo equal 2 -variable radconehi equal 20 - -################################################ -# Particle sizes -################################################ - -variable rlo equal 0.25 -variable rhi equal 0.5 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.25 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.5 - -variable skin equal ${rhi} -variable skin equal 0.5 - -############################################### -# Granular contact parameters -############################################### - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable density equal 1.0 -variable EYoung equal 10^5 -variable Poisson equal 2.0/7.0 -variable GShear equal ${EYoung}/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+${Poisson})) -variable GShear equal 100000/(2*(1+0.285714285714286)) - -variable gravity equal 1.0 - -variable reff equal 0.5*(${rhi}+${rlo}) -variable reff equal 0.5*(0.5+${rlo}) -variable reff equal 0.5*(0.5+0.25) -variable meff equal ${density}*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*${PI}*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*${reff}^3 -variable meff equal 1*4.0/3.0*3.141592653589*0.375^3 -variable min_mass equal ${density}*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*${PI}*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*${rlo} -variable min_mass equal 1*4.0/3.0*3.141592653589*0.25*0.25*0.25 -variable max_mass equal ${density}*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*${PI}*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*${rhi}*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*${rhi}*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*${rhi} -variable max_mass equal 1*4.0/3.0*3.141592653589*0.5*0.5*0.5 - -## Typical way to set kn, kt, etc.: -variable kn equal 4.0*${GShear}/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-${Poisson})) -variable kn equal 4.0*38888.8888888889/(3*(1-0.285714285714286)) -variable kt equal 4.0*${GShear}/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-${Poisson}) -variable kt equal 4.0*38888.8888888889/(2-0.285714285714286) - -variable a equal (-2.0*log(${coeffRes})/${PI})^2 -variable a equal (-2.0*log(0.1)/${PI})^2 -variable a equal (-2.0*log(0.1)/3.141592653589)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569556*2*72592.5925925926/0.0654498469497708/(1+0.25*0.405284734569556)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 903.503751814138*0.5 - -variable tcol equal ${PI}/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/${min_mass}-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-${gamma_n}/4.0) -variable tcol equal 3.141592653589/sqrt(2*72592.5925925926/0.0654498469497708-903.503751814138/4.0) - -variable dt equal ${tcol}*0.05 -variable dt equal 0.00210943016014969*0.05 -timestep ${dt} -timestep 0.000105471508007485 - -############################################### -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton off -atom_style sphere - -boundary p p f - -region boxreg block ${xlo} ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 ${xhi} ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 ${ylo} ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 ${yhi} ${zlo} ${zhi} -region boxreg block 10 40 10 40 ${zlo} ${zhi} -region boxreg block 10 40 10 40 -20 ${zhi} -region boxreg block 10 40 10 40 -20 50 -create_box 1 boxreg -Created orthogonal box = (10 10 -20) to (40 40 50) - 1 by 1 by 4 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 -pair_style gran/hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 -pair_coeff * * - -neighbor ${skin} bin -neighbor 0.5 bin -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 30 -> bins = 1 1 3 -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -# insertion region for fix/pour - -region insreg cylinder z ${xc} ${yc} 10 30 50 side in units box -region insreg cylinder z 25 ${yc} 10 30 50 side in units box -region insreg cylinder z 25 25 10 30 50 side in units box - -# define cone and cylinder regions - see lammps doc on region command -# note new open options - -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 #Top is open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 2 - -region conereg cone z ${xc} ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 #Bottom and top are open -region conereg cone z 25 ${yc} ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 ${radconelo} ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 ${radconehi} ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 ${zconelo} ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 ${zconehi} side in units box open 1 open 2 -region conereg cone z 25 25 2 20 10 50 side in units box open 1 open 2 - -region hopreg union 2 conereg cylreg - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - - -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -fix ins all pour 2000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 ${dhi} dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens ${density} ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 ${density} -fix ins all pour 2000 1 42424 region insreg diam range 0.5 1 dens 1 1 -Particle insertion: 3000 every 59965 steps, 2000 by step 1 - -#dump 1 all custom ${dumpfreq} ${name}.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 3.0 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) -thermo_modify flush yes lost warn - -# Initial run to fill up the cone - -run 20000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.5 - ghost atom cutoff = 1.5 - binsize = 0.75 -> bins = 40 40 94 -Memory usage per processor = 2.99539 Mbytes -Step CPU Atoms KinEng - 0 0 0 -0 - 1000 0.53632808 2000 -0 - 2000 0.90599012 2000 -0 - 3000 1.2640941 2000 -0 - 4000 1.6225331 2000 -0 - 5000 1.9735272 2000 -0 - 6000 2.3156731 2000 -0 - 7000 2.6499262 2000 -0 - 8000 2.9751072 2000 -0 - 9000 3.2918322 2000 -0 - 10000 3.597712 2000 -0 - 11000 3.7157061 2000 -0 - 12000 3.833451 2000 -0 - 13000 3.9541111 2000 -0 - 14000 4.081727 2000 -0 - 15000 4.2142782 2000 -0 - 16000 4.3530872 2000 -0 - 17000 4.4987361 2000 -0 - 18000 4.6507492 2000 -0 - 19000 4.807373 2000 -0 - 20000 4.9710512 2000 -0 -Loop time of 4.97109 on 4 procs for 20000 steps with 2000 atoms - -98.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.067799 | 0.17326 | 0.37341 | 28.4 | 3.49 -Neigh | 0.013881 | 0.025808 | 0.045841 | 7.5 | 0.52 -Comm | 0.078163 | 0.1808 | 0.2915 | 21.0 | 3.64 -Output | 0.0011413 | 0.0027029 | 0.0036721 | 1.8 | 0.05 -Modify | 1.0146 | 1.8605 | 3.562 | 73.8 | 37.43 -Other | | 2.728 | | | 54.88 - -Nlocal: 500 ave 505 max 493 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 159.25 ave 254 max 71 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 397.5 ave 616 max 214 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 1590 -Ave neighs/atom = 0.795 -Neighbor list builds = 69 -Dangerous builds = 0 -unfix ins -run 150000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.49993 - ghost atom cutoff = 1.49993 - binsize = 0.749963 -> bins = 41 41 94 -Memory usage per processor = 9.39737 Mbytes -Step CPU Atoms KinEng - 20000 0 2000 6443.7665 - 21000 0.11240888 2000 6572.3531 - 22000 0.23014092 2000 6723.8376 - 23000 0.35371184 2000 6853.1812 - 24000 0.4838469 2000 6976.0209 - 25000 0.62193394 2000 7096.9955 - 26000 0.76781893 2000 7215.5795 - 27000 0.92212081 2000 7349.2382 - 28000 1.0841098 2000 7471.8719 - 29000 1.2593179 2000 7574.7988 - 30000 1.4459748 2000 7660.2353 - 31000 1.5759299 2000 7703.5736 - 32000 1.7189329 2000 7643.5299 - 33000 1.876133 2000 7520.14 - 34000 2.0453629 2000 7372.2247 - 35000 2.2281299 2000 7192.1638 - 36000 2.4208269 2000 6985.7056 - 37000 2.6258228 2000 6858.9422 - 38000 2.839473 2000 6717.0655 - 39000 3.065336 2000 6541.5809 - 40000 3.3090389 2000 6381.8513 - 41000 3.4969938 2000 6236.4297 - 42000 3.6888108 2000 6104.2528 - 43000 3.8874888 2000 5951.0314 - 44000 4.0956569 2000 5819.0972 - 45000 4.312974 2000 5620.6457 - 46000 4.5343778 2000 5479.332 - 47000 4.757262 2000 5295.328 - 48000 4.9850328 2000 5179.9559 - 49000 5.2210319 2000 5022.5562 - 50000 5.4699879 2000 4899.1332 - 51000 5.6774018 2000 4699.4456 - 52000 5.8900218 2000 4522.5719 - 53000 6.110677 2000 4402.8664 - 54000 6.3361218 2000 4256.1664 - 55000 6.5778289 2000 4093.6265 - 56000 6.8319149 2000 3933.0179 - 57000 7.0925779 2000 3738.4628 - 58000 7.3578169 2000 3535.7866 - 59000 7.6344049 2000 3298.4079 - 60000 7.9258108 2000 3058.9356 - 61000 8.1758959 2000 2888.0074 - 62000 8.4278228 2000 2652.4613 - 63000 8.6815088 2000 2435.0991 - 64000 8.9371588 2000 2147.9441 - 65000 9.208025 2000 1898.0657 - 66000 9.4795358 2000 1650.5794 - 67000 9.7519388 2000 1425.7284 - 68000 10.025867 2000 1193.3786 - 69000 10.313816 2000 940.55767 - 70000 10.610488 2000 761.5312 - 71000 10.879718 2000 599.1989 - 72000 11.154029 2000 453.25929 - 73000 11.424376 2000 345.73222 - 74000 11.697359 2000 273.72167 - 75000 11.966099 2000 222.44251 - 76000 12.230213 2000 190.79993 - 77000 12.481982 2000 157.71153 - 78000 12.73433 2000 131.99208 - 79000 12.986017 2000 111.10589 - 80000 13.243904 2000 96.736337 - 81000 13.500538 2000 81.24169 - 82000 13.765755 2000 66.640863 - 83000 14.032985 2000 53.07725 - 84000 14.308284 2000 45.942738 - 85000 14.586721 2000 38.811918 - 86000 14.861759 2000 34.59113 - 87000 15.135665 2000 31.04487 - 88000 15.417487 2000 27.659144 - 89000 15.698281 2000 24.596119 - 90000 15.97969 2000 22.004865 - 91000 16.266118 2000 20.541665 - 92000 16.557007 2000 18.938077 - 93000 16.846745 2000 17.293956 - 94000 17.133408 2000 16.443596 - 95000 17.42023 2000 15.518083 - 96000 17.709025 2000 14.264343 - 97000 18.001337 2000 13.410217 - 98000 18.292414 2000 13.036621 - 99000 18.583887 2000 12.523214 - 100000 18.880312 2000 12.371509 - 101000 19.176964 2000 11.828077 - 102000 19.474371 2000 11.510333 - 103000 19.770957 2000 11.289304 - 104000 20.070744 2000 10.370661 - 105000 20.372617 2000 10.217921 - 106000 20.673949 2000 9.3275222 - 107000 20.9765 2000 8.9156372 - 108000 21.276062 2000 8.5850821 - 109000 21.585305 2000 8.5326934 - 110000 21.89079 2000 8.0579504 - 111000 22.194207 2000 8.1084595 - 112000 22.501593 2000 7.9190174 - 113000 22.81251 2000 8.0127499 - 114000 23.118514 2000 8.1791911 - 115000 23.432862 2000 8.3333032 - 116000 23.735549 2000 8.4833817 - 117000 24.038329 2000 8.315498 - 118000 24.343247 2000 7.9460007 - 119000 24.643288 2000 7.5922134 - 120000 24.94731 2000 7.4089143 - 121000 25.253605 2000 7.5790659 - 122000 25.56672 2000 7.3778204 - 123000 25.870958 2000 7.1384456 - 124000 26.180729 2000 6.9151887 - 125000 26.493089 2000 6.4671685 - 126000 26.806734 2000 5.6773128 - 127000 27.10969 2000 5.5603057 - 128000 27.410973 2000 5.6376136 - 129000 27.712398 2000 5.5578044 - 130000 28.015943 2000 5.4632646 - 131000 28.319002 2000 4.9669466 - 132000 28.620558 2000 5.0191026 - 133000 28.923233 2000 4.7146653 - 134000 29.235178 2000 4.4835803 - 135000 29.542816 2000 4.5469703 - 136000 29.8518 2000 4.3349926 - 137000 30.159096 2000 4.423031 - 138000 30.464283 2000 4.3680646 - 139000 30.769279 2000 4.2461787 - 140000 31.074457 2000 4.4140001 - 141000 31.380334 2000 4.3991236 - 142000 31.683855 2000 4.572989 - 143000 31.987308 2000 4.7601702 - 144000 32.28998 2000 4.7790587 - 145000 32.594971 2000 4.8127728 - 146000 32.89855 2000 4.8750003 - 147000 33.205142 2000 4.9830109 - 148000 33.509096 2000 4.9960037 - 149000 33.812951 2000 5.2151503 - 150000 34.117585 2000 5.2745187 - 151000 34.420995 2000 4.8959892 - 152000 34.725788 2000 4.7600627 - 153000 35.032001 2000 4.6944719 - 154000 35.337093 2000 4.7647384 - 155000 35.645299 2000 4.312228 - 156000 35.953225 2000 3.8513036 - 157000 36.258107 2000 3.8798947 - 158000 36.570122 2000 3.7116749 - 159000 36.880424 2000 3.7246469 - 160000 37.187331 2000 3.8165318 - 161000 37.491939 2000 3.8954595 - 162000 37.806365 2000 4.0109691 - 163000 38.122006 2000 3.3864369 - 164000 38.437246 2000 3.4533589 - 165000 38.753073 2000 3.4967205 - 166000 39.068713 2000 3.5758702 - 167000 39.376388 2000 2.8913997 - 168000 39.685628 2000 2.507523 - 169000 39.99294 2000 2.4910068 - 170000 40.302393 2000 2.4992886 -Loop time of 40.3024 on 4 procs for 150000 steps with 2000 atoms - -99.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 7.9352 | 13.451 | 15.947 | 88.7 | 33.37 -Neigh | 0.15394 | 0.23292 | 0.28243 | 10.0 | 0.58 -Comm | 2.1471 | 3.534 | 4.4671 | 47.3 | 8.77 -Output | 0.0070386 | 0.011774 | 0.021483 | 5.4 | 0.03 -Modify | 10.816 | 14.404 | 16.047 | 55.2 | 35.74 -Other | | 8.669 | | | 21.51 - -Nlocal: 500 ave 542 max 430 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 449.5 ave 679 max 208 min -Histogram: 1 0 0 0 1 0 1 0 0 1 -Neighs: 4506.75 ave 5611 max 3508 min -Histogram: 1 0 1 0 0 0 1 0 0 1 - -Total # of neighbors = 18027 -Ave neighs/atom = 9.0135 -Neighbor list builds = 386 -Dangerous builds = 0 - -# remove "plug" - need to redefine cylinder region & union - -region cylreg delete -region hopreg delete -region cylreg cylinder z ${xc} ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 #Bottom & top are open -region cylreg cylinder z 25 ${yc} ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 ${radconelo} ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 ${zcyllo} ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 ${zconelo} side in units box open 1 open 2 -region cylreg cylinder z 25 25 2 0 10 side in units box open 1 open 2 - -region hopreg union 2 cylreg conereg - -unfix hopper3 -fix hopper3 all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 ${gamma_n} ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 ${gamma_t} ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 ${coeffFric} 1 region hopreg -fix hopper3 all wall/gran/region hertz/history 72592.5925925926 90740.7407407408 903.503751814138 451.751875907069 0.5 1 region hopreg - -run 100000 -Memory usage per processor = 9.41929 Mbytes -Step CPU Atoms KinEng - 170000 0 2000 2.4992886 - 171000 0.30864286 2000 3.6052039 - 172000 0.62273479 2000 4.8584577 - 173000 0.94411087 2000 6.5620833 - 174000 1.2588799 2000 8.8636423 - 175000 1.574302 2000 11.743197 - 176000 1.888201 2000 15.60405 - 177000 2.1948938 2000 20.29426 - 178000 2.508261 2000 25.069266 - 179000 2.8257489 2000 31.340924 - 180000 3.1444538 2000 38.454779 - 181000 3.4541628 2000 46.488676 - 182000 3.7632799 2000 55.279578 - 183000 4.0711808 2000 65.192327 - 184000 4.386853 2000 75.466011 - 185000 4.7000408 2000 86.06934 - 186000 5.00436 2000 97.157035 - 187000 5.3041189 2000 108.92242 - 188000 5.601872 2000 120.88599 - 189000 5.9027078 2000 134.09884 - 190000 6.2037618 2000 148.60143 - 191000 6.4879329 2000 163.96898 - 192000 6.7703898 2000 180.32931 - 193000 7.0603459 2000 198.83575 - 194000 7.3395619 2000 217.46631 - 195000 7.6245389 2000 235.34916 - 196000 7.911685 2000 253.61893 - 197000 8.1976559 2000 271.3908 - 198000 8.483418 2000 289.60064 - 199000 8.7664149 2000 309.44306 - 200000 9.0593698 2000 331.9367 - 201000 9.3373818 2000 354.86646 - 202000 9.612149 2000 380.56766 - 203000 9.8876739 2000 406.97399 - 204000 10.152671 2000 435.69917 - 205000 10.415859 2000 465.1954 - 206000 10.67967 2000 494.6045 - 207000 10.941435 2000 522.71704 - 208000 11.205367 2000 550.56072 - 209000 11.471415 2000 580.10547 - 210000 11.738137 2000 610.36222 - 211000 12.006432 2000 641.99128 - 212000 12.270102 2000 676.0736 - 213000 12.531937 2000 711.70118 - 214000 12.797442 2000 747.84561 - 215000 13.062646 2000 785.59575 - 216000 13.33019 2000 826.36549 - 217000 13.598467 2000 868.35085 - 218000 13.863022 2000 911.07041 - 219000 14.127777 2000 953.70251 - 220000 14.391496 2000 997.5717 - 221000 14.655347 2000 1043.5565 - 222000 14.923357 2000 1090.7944 - 223000 15.193349 2000 1140.1324 - 224000 15.462326 2000 1190.6956 - 225000 15.729748 1999 1238.1536 - 226000 15.996867 1998 1286.8076 - 227000 16.261762 1995 1326.9895 - 228000 16.527382 1989 1349.5997 - 229000 16.788356 1984 1370.593 - 230000 17.05426 1968 1344.3763 - 231000 17.320126 1962 1363.7958 - 232000 17.58387 1949 1340.1482 - 233000 17.850221 1940 1348.409 - 234000 18.116595 1929 1335.9703 - 235000 18.383276 1918 1328.201 - 236000 18.650066 1905 1309.6469 - 237000 18.916963 1896 1292.9758 - 238000 19.185209 1884 1266.3598 - 239000 19.453402 1872 1221.0069 - 240000 19.722178 1855 1166.1488 - 241000 19.98987 1842 1126.9482 - 242000 20.257783 1828 1107.128 - 243000 20.523743 1815 1060.6573 - 244000 20.793404 1805 1026.0259 - 245000 21.061462 1797 1009.4924 - 246000 21.325574 1790 995.26136 - 247000 21.587046 1782 976.04886 - 248000 21.840234 1778 989.11589 - 249000 22.09455 1762 903.62508 - 250000 22.356228 1748 852.03257 - 251000 22.602243 1738 807.41049 - 252000 22.852106 1722 738.82529 - 253000 23.097209 1712 706.05657 - 254000 23.341263 1696 626.53135 - 255000 23.58614 1692 613.89548 - 256000 23.83122 1686 598.9367 - 257000 24.076937 1683 589.27487 - 258000 24.321166 1681 591.42793 - 259000 24.566143 1678 595.25383 - 260000 24.820743 1677 617.50379 - 261000 25.057835 1675 623.39319 - 262000 25.294068 1673 627.08829 - 263000 25.526724 1669 623.52963 - 264000 25.766729 1667 626.44957 - 265000 26.005453 1664 631.58936 - 266000 26.244549 1660 605.22452 - 267000 26.478879 1657 611.76935 - 268000 26.71252 1655 611.73538 - 269000 26.951368 1652 624.58227 - 270000 27.186447 1648 625.97446 -Loop time of 27.1865 on 4 procs for 100000 steps with 1648 atoms - -99.2% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.6257 | 9.631 | 13.049 | 100.0 | 35.43 -Neigh | 0.1522 | 0.17549 | 0.19588 | 4.3 | 0.65 -Comm | 1.5797 | 2.7289 | 3.602 | 48.7 | 10.04 -Output | 0.0014181 | 0.007208 | 0.016675 | 6.8 | 0.03 -Modify | 7.7129 | 9.0949 | 10.256 | 31.9 | 33.45 -Other | | 5.549 | | | 20.41 - -Nlocal: 412 ave 436 max 388 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 391 ave 629 max 158 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 3406 ave 4479 max 2040 min -Histogram: 1 0 0 0 1 0 0 1 0 1 - -Total # of neighbors = 13624 -Ave neighs/atom = 8.26699 -Neighbor list builds = 260 -Dangerous builds = 0 -Total wall time: 0:01:12 diff --git a/examples/granregion/log.6Oct16.granregion.mixer.g++.1 b/examples/granregion/log.6Oct16.granregion.mixer.g++.1 deleted file mode 100644 index 3cfa3eb0fc1a801668bef6da8f3b29dad96c6198..0000000000000000000000000000000000000000 --- a/examples/granregion/log.6Oct16.granregion.mixer.g++.1 +++ /dev/null @@ -1,609 +0,0 @@ -LAMMPS (5 Oct 2016) -variable name string mixer - -thermo_modify flush yes -variable seed equal 14314 - -############################################### -# Particle parameters -################################################ - -variable rlo equal 0.3 -variable rhi equal 0.6 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.3 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.6 -variable skin equal ${rhi} -variable skin equal 0.6 - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable kn equal 10^5 -variable kt equal 0.2*${kn} -variable kt equal 0.2*100000 - -variable gravity equal 1.0 -variable density equal 1.0 - -variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 -variable a equal (-2.0*log(${coeffRes})/PI)^2 -variable a equal (-2.0*log(0.1)/PI)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 806.699778405191*0.5 - -variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) - -variable dt equal ${tcol}*0.02 -variable dt equal 0.00236257621510454*0.02 -timestep ${dt} -timestep 4.72515243020908e-05 - -############################################### - -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton on -atom_style sphere - -boundary p p f - -region boxreg block 0 20 0 20 0 20 -create_box 1 boxreg -Created orthogonal box = (0 0 0) to (20 20 20) - 1 by 1 by 1 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 -pair_coeff * * - -neighbor ${skin} bin -neighbor 0.6 bin -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 20 -> bins = 1 1 1 -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -region insreg cylinder z 10 10 8 10 18 side in units box -region cylreg cylinder z 10 10 10 0 20 side in units box - -variable theta equal (step/400000)*2*PI - -region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box -region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box - -region mixer intersect 3 cylreg b1 b2 side in - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - -fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer - -fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 -Particle insertion: 444 every 84653 steps, 1000 by step 169307 - -#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke v_theta -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) -thermo_modify flush yes lost warn - -run 200000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.8 - ghost atom cutoff = 1.8 - binsize = 0.9 -> bins = 23 23 23 -Memory usage per processor = 2.80779 Mbytes -Step CPU Atoms KinEng v_theta - 0 0 0 -0 0 - 1000 0.16771817 444 -0 0.015707963 - 2000 0.33019304 444 -0 0.031415927 - 3000 0.4894321 444 -0 0.04712389 - 4000 0.64879322 444 -0 0.062831853 - 5000 0.80816507 444 -0 0.078539816 - 6000 0.96711302 444 -0 0.09424778 - 7000 1.1265812 444 -0 0.10995574 - 8000 1.286129 444 -0 0.12566371 - 9000 1.445487 444 -0 0.14137167 - 10000 1.6056392 444 -0 0.15707963 - 11000 1.7650061 444 -0 0.1727876 - 12000 1.9249642 444 -0 0.18849556 - 13000 2.0851831 444 -0 0.20420352 - 14000 2.244523 444 -0 0.21991149 - 15000 2.4043641 444 -0 0.23561945 - 16000 2.5638251 444 -0 0.25132741 - 17000 2.7155962 444 -0 0.26703538 - 18000 2.866904 444 -0 0.28274334 - 19000 3.0188181 444 -0 0.2984513 - 20000 3.17047 444 -0 0.31415927 - 21000 3.3214712 444 -0 0.32986723 - 22000 3.472692 444 -0 0.34557519 - 23000 3.6240032 444 -0 0.36128316 - 24000 3.7753551 444 -0 0.37699112 - 25000 3.926239 444 -0 0.39269908 - 26000 4.0782132 444 -0 0.40840704 - 27000 4.2301712 444 -0 0.42411501 - 28000 4.382267 444 -0 0.43982297 - 29000 4.5339992 444 -0 0.45553093 - 30000 4.6860211 444 -0 0.4712389 - 31000 4.8376751 444 -0 0.48694686 - 32000 4.989748 444 -0 0.50265482 - 33000 5.1418142 444 -0 0.51836279 - 34000 5.294476 444 -0 0.53407075 - 35000 5.4472861 444 -0 0.54977871 - 36000 5.5999811 444 -0 0.56548668 - 37000 5.7526181 444 -0 0.58119464 - 38000 5.9061031 444 -0 0.5969026 - 39000 6.0593271 444 -0 0.61261057 - 40000 6.2123802 444 -0 0.62831853 - 41000 6.3652351 444 -0 0.64402649 - 42000 6.5186551 444 -0 0.65973446 - 43000 6.672132 444 -0 0.67544242 - 44000 6.8245611 444 -0 0.69115038 - 45000 6.9778051 444 -0 0.70685835 - 46000 7.131258 444 -0 0.72256631 - 47000 7.2841291 444 -0 0.73827427 - 48000 7.4379101 444 -0 0.75398224 - 49000 7.5915 444 -0 0.7696902 - 50000 7.7461231 444 -0 0.78539816 - 51000 7.9047191 444 -0 0.80110613 - 52000 8.0634432 444 -0 0.81681409 - 53000 8.2226322 444 -0 0.83252205 - 54000 8.3817451 444 -0 0.84823002 - 55000 8.5419021 444 -0 0.86393798 - 56000 8.701194 444 -0 0.87964594 - 57000 8.8613491 444 -0 0.89535391 - 58000 9.0211501 444 -0 0.91106187 - 59000 9.180917 444 -0 0.92676983 - 60000 9.341964 444 -0 0.9424778 - 61000 9.5026722 444 -0 0.95818576 - 62000 9.6630561 444 -0 0.97389372 - 63000 9.8236201 444 -0 0.98960169 - 64000 9.9854801 444 -0 1.0053096 - 65000 10.148318 444 -0 1.0210176 - 66000 10.311267 444 -0 1.0367256 - 67000 10.476498 444 -0 1.0524335 - 68000 10.640768 444 -0 1.0681415 - 69000 10.804709 444 -0 1.0838495 - 70000 10.969271 444 -0 1.0995574 - 71000 11.133451 444 -0 1.1152654 - 72000 11.299253 444 -0 1.1309734 - 73000 11.463999 444 -0 1.1466813 - 74000 11.62903 444 -0 1.1623893 - 75000 11.795109 444 -0 1.1780972 - 76000 11.962154 444 -0 1.1938052 - 77000 12.1292 444 -0 1.2095132 - 78000 12.298106 444 -0 1.2252211 - 79000 12.46744 444 -0 1.2409291 - 80000 12.637916 444 -0 1.2566371 - 81000 12.808494 444 -0 1.272345 - 82000 12.97813 444 -0 1.288053 - 83000 13.149135 444 -0 1.303761 - 84000 13.32082 444 -0 1.3194689 - 85000 13.56205 888 -0 1.3351769 - 86000 13.908699 888 -0 1.3508848 - 87000 14.254615 888 -0 1.3665928 - 88000 14.600851 888 -0 1.3823008 - 89000 14.946295 888 -0 1.3980087 - 90000 15.291315 888 -0 1.4137167 - 91000 15.637396 888 -0 1.4294247 - 92000 15.981426 888 -0 1.4451326 - 93000 16.327519 888 -0 1.4608406 - 94000 16.675434 888 -0 1.4765485 - 95000 17.023515 888 -0 1.4922565 - 96000 17.372152 888 -0 1.5079645 - 97000 17.719346 888 -0 1.5236724 - 98000 18.067159 888 -0 1.5393804 - 99000 18.414599 888 -0 1.5550884 - 100000 18.764775 888 -0 1.5707963 - 101000 19.114239 888 -0 1.5865043 - 102000 19.464285 888 -0 1.6022123 - 103000 19.813956 888 -0 1.6179202 - 104000 20.163276 888 -0 1.6336282 - 105000 20.553808 888 -0 1.6493361 - 106000 20.904093 888 -0 1.6650441 - 107000 21.25918 888 -0 1.6807521 - 108000 21.615056 888 -0 1.69646 - 109000 21.971067 888 -0 1.712168 - 110000 22.326407 888 -0 1.727876 - 111000 22.68062 888 -0 1.7435839 - 112000 23.03653 888 -0 1.7592919 - 113000 23.39161 888 -0 1.7749998 - 114000 23.751273 888 -0 1.7907078 - 115000 24.106946 888 -0 1.8064158 - 116000 24.461182 888 -0 1.8221237 - 117000 24.797533 888 -0 1.8378317 - 118000 25.133924 888 -0 1.8535397 - 119000 25.472617 888 -0 1.8692476 - 120000 25.810786 888 -0 1.8849556 - 121000 26.147399 888 -0 1.9006636 - 122000 26.485868 888 -0 1.9163715 - 123000 26.82395 888 -0 1.9320795 - 124000 27.162345 888 -0 1.9477874 - 125000 27.501503 888 -0 1.9634954 - 126000 27.843318 888 -0 1.9792034 - 127000 28.183379 888 -0 1.9949113 - 128000 28.525406 888 -0 2.0106193 - 129000 28.869601 888 -0 2.0263273 - 130000 29.216232 888 -0 2.0420352 - 131000 29.562432 888 -0 2.0577432 - 132000 29.95624 888 -0 2.0734512 - 133000 30.308919 888 -0 2.0891591 - 134000 30.662184 888 -0 2.1048671 - 135000 31.015509 888 -0 2.120575 - 136000 31.366132 888 -0 2.136283 - 137000 31.71887 888 -0 2.151991 - 138000 32.0723 888 -0 2.1676989 - 139000 32.428657 888 -0 2.1834069 - 140000 32.781484 888 -0 2.1991149 - 141000 33.133593 888 -0 2.2148228 - 142000 33.487376 888 -0 2.2305308 - 143000 33.838656 888 -0 2.2462387 - 144000 34.188723 888 -0 2.2619467 - 145000 34.540083 888 -0 2.2776547 - 146000 34.895624 888 -0 2.2933626 - 147000 35.25153 888 -0 2.3090706 - 148000 35.607482 888 -0 2.3247786 - 149000 35.9642 888 -0 2.3404865 - 150000 36.321759 888 -0 2.3561945 - 151000 36.667172 888 -0 2.3719025 - 152000 37.013822 888 -0 2.3876104 - 153000 37.362735 888 -0 2.4033184 - 154000 37.712576 888 -0 2.4190263 - 155000 38.063528 888 -0 2.4347343 - 156000 38.414666 888 -0 2.4504423 - 157000 38.766119 888 -0 2.4661502 - 158000 39.115828 888 -0 2.4818582 - 159000 39.470874 888 -0 2.4975662 - 160000 39.827871 888 -0 2.5132741 - 161000 40.184885 888 -0 2.5289821 - 162000 40.543838 888 -0 2.54469 - 163000 40.901814 888 -0 2.560398 - 164000 41.258631 888 -0 2.576106 - 165000 41.619086 888 -0 2.5918139 - 166000 41.977332 888 -0 2.6075219 - 167000 42.33775 888 -0 2.6232299 - 168000 42.701344 888 -0 2.6389378 - 169000 43.067663 888 -0 2.6546458 - 170000 43.461687 1000 -0 2.6703538 - 171000 43.866086 1000 -0 2.6860617 - 172000 44.271406 1000 -0 2.7017697 - 173000 44.677085 1000 -0 2.7174776 - 174000 45.082441 1000 -0 2.7331856 - 175000 45.491593 1000 -0 2.7488936 - 176000 45.903002 1000 -0 2.7646015 - 177000 46.315031 1000 -0 2.7803095 - 178000 46.726531 1000 -0 2.7960175 - 179000 47.140818 1000 -0 2.8117254 - 180000 47.553784 1000 -0 2.8274334 - 181000 47.964021 1000 -0 2.8431414 - 182000 48.376739 1000 -0 2.8588493 - 183000 48.789612 1000 -0 2.8745573 - 184000 49.204073 1000 -0 2.8902652 - 185000 49.642401 1000 -0 2.9059732 - 186000 50.083479 1000 -0 2.9216812 - 187000 50.523357 1000 -0 2.9373891 - 188000 50.963685 1000 -0 2.9530971 - 189000 51.404166 1000 -0 2.9688051 - 190000 51.849094 1000 -0 2.984513 - 191000 52.291805 1000 -0 3.000221 - 192000 52.731855 1000 -0 3.0159289 - 193000 53.174104 1000 -0 3.0316369 - 194000 53.619739 1000 -0 3.0473449 - 195000 54.061019 1000 -0 3.0630528 - 196000 54.501149 1000 -0 3.0787608 - 197000 54.940486 1000 -0 3.0944688 - 198000 55.381843 1000 -0 3.1101767 - 199000 55.822243 1000 -0 3.1258847 - 200000 56.264319 1000 -0 3.1415927 -Loop time of 56.2643 on 1 procs for 200000 steps with 1000 atoms - -Performance: 14511.970 tau/day, 3554.650 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.6309 | 4.6309 | 4.6309 | 0.0 | 8.23 -Neigh | 0.071456 | 0.071456 | 0.071456 | 0.0 | 0.13 -Comm | 0.50064 | 0.50064 | 0.50064 | 0.0 | 0.89 -Output | 0.0039163 | 0.0039163 | 0.0039163 | 0.0 | 0.01 -Modify | 50.189 | 50.189 | 50.189 | 0.0 | 89.20 -Other | | 0.8688 | | | 1.54 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 183 ave 183 max 183 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3926 ave 3926 max 3926 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3926 -Ave neighs/atom = 3.926 -Neighbor list builds = 217 -Dangerous builds = 0 -unfix ins -run 200000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.79826 - ghost atom cutoff = 1.79826 - binsize = 0.899132 -> bins = 23 23 23 -Memory usage per processor = 8.62017 Mbytes -Step CPU Atoms KinEng v_theta - 200000 0 1000 0.90078559 3.1415927 - 201000 0.44072509 1000 0.90377135 3.1573006 - 202000 0.8800211 1000 0.89194106 3.1730086 - 203000 1.3210881 1000 0.8940532 3.1887165 - 204000 1.762887 1000 0.8967696 3.2044245 - 205000 2.2080901 1000 0.89758718 3.2201325 - 206000 2.6548181 1000 0.89434418 3.2358404 - 207000 3.1002531 1000 0.87633906 3.2515484 - 208000 3.547334 1000 0.86721615 3.2672564 - 209000 3.993988 1000 0.86214817 3.2829643 - 210000 4.4423161 1000 0.85463743 3.2986723 - 211000 4.889446 1000 0.85744914 3.3143802 - 212000 5.3357229 1000 0.84702799 3.3300882 - 213000 5.780273 1000 0.84375104 3.3457962 - 214000 6.2249129 1000 0.83820701 3.3615041 - 215000 6.670651 1000 0.83566708 3.3772121 - 216000 7.113143 1000 0.83620798 3.3929201 - 217000 7.5359521 1000 0.83581605 3.408628 - 218000 7.9623129 1000 0.84045719 3.424336 - 219000 8.3878851 1000 0.85410521 3.440044 - 220000 8.8153811 1000 0.84336839 3.4557519 - 221000 9.244349 1000 0.85145747 3.4714599 - 222000 9.6728511 1000 0.8476916 3.4871678 - 223000 10.104052 1000 0.8412701 3.5028758 - 224000 10.532736 1000 0.8390277 3.5185838 - 225000 10.959564 1000 0.8359107 3.5342917 - 226000 11.38617 1000 0.83920631 3.5499997 - 227000 11.814104 1000 0.83930526 3.5657077 - 228000 12.241758 1000 0.83152308 3.5814156 - 229000 12.67198 1000 0.81211079 3.5971236 - 230000 13.101597 1000 0.80395018 3.6128316 - 231000 13.532943 1000 0.79991397 3.6285395 - 232000 13.969412 1000 0.80828959 3.6442475 - 233000 14.403885 1000 0.80892923 3.6599554 - 234000 14.833452 1000 0.82048914 3.6756634 - 235000 15.266211 1000 0.8174713 3.6913714 - 236000 15.697822 1000 0.81898551 3.7070793 - 237000 16.133023 1000 0.82034714 3.7227873 - 238000 16.569559 1000 0.81950728 3.7384953 - 239000 17.006308 1000 0.82152915 3.7542032 - 240000 17.445493 1000 0.83217597 3.7699112 - 241000 17.885585 1000 0.83464253 3.7856191 - 242000 18.324268 1000 0.84326166 3.8013271 - 243000 18.763748 1000 0.84235055 3.8170351 - 244000 19.203869 1000 0.83325408 3.832743 - 245000 19.645 1000 0.82577315 3.848451 - 246000 20.08666 1000 0.83923456 3.864159 - 247000 20.530596 1000 0.84153419 3.8798669 - 248000 20.971984 1000 0.85768309 3.8955749 - 249000 21.413571 1000 0.86910799 3.9112829 - 250000 21.854153 1000 0.8775521 3.9269908 - 251000 22.302884 1000 0.87299296 3.9426988 - 252000 22.753789 1000 0.86613861 3.9584067 - 253000 23.202458 1000 0.85513456 3.9741147 - 254000 23.655372 1000 0.84629733 3.9898227 - 255000 24.108225 1000 0.84154885 4.0055306 - 256000 24.561535 1000 0.84162715 4.0212386 - 257000 25.012338 1000 0.83959672 4.0369466 - 258000 25.466506 1000 0.83577695 4.0526545 - 259000 25.919168 1000 0.83021368 4.0683625 - 260000 26.37215 1000 0.81106893 4.0840704 - 261000 26.823834 1000 0.79884608 4.0997784 - 262000 27.276505 1000 0.78360303 4.1154864 - 263000 27.728503 1000 0.77030843 4.1311943 - 264000 28.181969 1000 0.76127974 4.1469023 - 265000 28.636329 1000 0.75553065 4.1626103 - 266000 29.090593 1000 0.75332019 4.1783182 - 267000 29.549547 1000 0.74670528 4.1940262 - 268000 30.008774 1000 0.74216141 4.2097342 - 269000 30.463826 1000 0.74564756 4.2254421 - 270000 30.920159 1000 0.7416035 4.2411501 - 271000 31.377192 1000 0.73061389 4.256858 - 272000 31.836268 1000 0.71620113 4.272566 - 273000 32.291662 1000 0.70840181 4.288274 - 274000 32.743646 1000 0.70946906 4.3039819 - 275000 33.197723 1000 0.70418049 4.3196899 - 276000 33.651405 1000 0.69591327 4.3353979 - 277000 34.106289 1000 0.69499716 4.3511058 - 278000 34.564324 1000 0.69242545 4.3668138 - 279000 35.020887 1000 0.69690811 4.3825218 - 280000 35.478222 1000 0.70402124 4.3982297 - 281000 35.938226 1000 0.71936578 4.4139377 - 282000 36.39808 1000 0.72439386 4.4296456 - 283000 36.855587 1000 0.72221632 4.4453536 - 284000 37.309629 1000 0.70387029 4.4610616 - 285000 37.791869 1000 0.70505716 4.4767695 - 286000 38.277853 1000 0.70731734 4.4924775 - 287000 38.764774 1000 0.71149743 4.5081855 - 288000 39.24815 1000 0.70994023 4.5238934 - 289000 39.728005 1000 0.69794225 4.5396014 - 290000 40.206798 1000 0.6905751 4.5553093 - 291000 40.678802 1000 0.68652972 4.5710173 - 292000 41.147991 1000 0.6743341 4.5867253 - 293000 41.618836 1000 0.67357205 4.6024332 - 294000 42.08982 1000 0.66465346 4.6181412 - 295000 42.561323 1000 0.65587678 4.6338492 - 296000 43.034196 1000 0.65455827 4.6495571 - 297000 43.505748 1000 0.65135145 4.6652651 - 298000 43.975299 1000 0.65400349 4.6809731 - 299000 44.447556 1000 0.66186899 4.696681 - 300000 44.926073 1000 0.66844193 4.712389 - 301000 45.402658 1000 0.67720506 4.7280969 - 302000 45.880643 1000 0.68554918 4.7438049 - 303000 46.359444 1000 0.69321489 4.7595129 - 304000 46.841542 1000 0.70345329 4.7752208 - 305000 47.323539 1000 0.70172137 4.7909288 - 306000 47.809358 1000 0.70989191 4.8066368 - 307000 48.291664 1000 0.70546377 4.8223447 - 308000 48.770327 1000 0.70820389 4.8380527 - 309000 49.248974 1000 0.69637815 4.8537606 - 310000 49.72965 1000 0.68679532 4.8694686 - 311000 50.204503 1000 0.68824984 4.8851766 - 312000 50.683502 1000 0.68647935 4.9008845 - 313000 51.161407 1000 0.68289956 4.9165925 - 314000 51.638365 1000 0.68356788 4.9323005 - 315000 52.114341 1000 0.68269829 4.9480084 - 316000 52.590791 1000 0.67961769 4.9637164 - 317000 53.043198 1000 0.67437047 4.9794244 - 318000 53.499062 1000 0.66534726 4.9951323 - 319000 53.954004 1000 0.66052125 5.0108403 - 320000 54.409776 1000 0.65351962 5.0265482 - 321000 54.867935 1000 0.64155441 5.0422562 - 322000 55.324528 1000 0.63463177 5.0579642 - 323000 55.780399 1000 0.62945691 5.0736721 - 324000 56.239189 1000 0.63156746 5.0893801 - 325000 56.697767 1000 0.63883759 5.1050881 - 326000 57.155746 1000 0.64703516 5.120796 - 327000 57.618744 1000 0.65532057 5.136504 - 328000 58.083021 1000 0.66697061 5.152212 - 329000 58.547646 1000 0.66896271 5.1679199 - 330000 59.011518 1000 0.66551963 5.1836279 - 331000 59.478689 1000 0.65083894 5.1993358 - 332000 59.94887 1000 0.65171641 5.2150438 - 333000 60.416096 1000 0.65122777 5.2307518 - 334000 60.889826 1000 0.65844334 5.2464597 - 335000 61.363105 1000 0.66931264 5.2621677 - 336000 61.832482 1000 0.66847415 5.2778757 - 337000 62.300731 1000 0.65863495 5.2935836 - 338000 62.769011 1000 0.64977739 5.3092916 - 339000 63.232862 1000 0.6454395 5.3249995 - 340000 63.699228 1000 0.63484999 5.3407075 - 341000 64.165101 1000 0.62753448 5.3564155 - 342000 64.631118 1000 0.62781442 5.3721234 - 343000 65.099469 1000 0.63813963 5.3878314 - 344000 65.576568 1000 0.6485183 5.4035394 - 345000 66.054068 1000 0.67111606 5.4192473 - 346000 66.531747 1000 0.68435581 5.4349553 - 347000 67.007296 1000 0.69526046 5.4506633 - 348000 67.478242 1000 0.6876531 5.4663712 - 349000 67.944422 1000 0.67962108 5.4820792 - 350000 68.410281 1000 0.6800934 5.4977871 - 351000 68.862112 1000 0.67658657 5.5134951 - 352000 69.316476 1000 0.67043355 5.5292031 - 353000 69.76356 1000 0.66863154 5.544911 - 354000 70.212144 1000 0.65806572 5.560619 - 355000 70.658375 1000 0.6498301 5.576327 - 356000 71.103688 1000 0.64384284 5.5920349 - 357000 71.551545 1000 0.64228421 5.6077429 - 358000 72.001238 1000 0.6408188 5.6234508 - 359000 72.45158 1000 0.64388002 5.6391588 - 360000 72.906369 1000 0.64347896 5.6548668 - 361000 73.358316 1000 0.65055455 5.6705747 - 362000 73.814119 1000 0.65545061 5.6862827 - 363000 74.277034 1000 0.6667431 5.7019907 - 364000 74.737593 1000 0.6869856 5.7176986 - 365000 75.20209 1000 0.69651407 5.7334066 - 366000 75.667448 1000 0.70824091 5.7491146 - 367000 76.132389 1000 0.7144853 5.7648225 - 368000 76.596067 1000 0.71780876 5.7805305 - 369000 77.059749 1000 0.7159398 5.7962384 - 370000 77.519236 1000 0.70648968 5.8119464 - 371000 77.977404 1000 0.69796557 5.8276544 - 372000 78.434017 1000 0.69876891 5.8433623 - 373000 78.887217 1000 0.70908957 5.8590703 - 374000 79.341658 1000 0.70831124 5.8747783 - 375000 79.802381 1000 0.70631178 5.8904862 - 376000 80.265165 1000 0.70533876 5.9061942 - 377000 80.727821 1000 0.70097225 5.9219022 - 378000 81.187538 1000 0.70139806 5.9376101 - 379000 81.645627 1000 0.69691027 5.9533181 - 380000 82.105692 1000 0.69163881 5.969026 - 381000 82.56483 1000 0.68973183 5.984734 - 382000 83.025126 1000 0.68059207 6.000442 - 383000 83.482786 1000 0.68096466 6.0161499 - 384000 83.939808 1000 0.6698933 6.0318579 - 385000 84.418408 1000 0.66795846 6.0475659 - 386000 84.898757 1000 0.66153854 6.0632738 - 387000 85.376756 1000 0.66560025 6.0789818 - 388000 85.853575 1000 0.66671699 6.0946897 - 389000 86.32865 1000 0.66013733 6.1103977 - 390000 86.807772 1000 0.66181942 6.1261057 - 391000 87.290335 1000 0.66281334 6.1418136 - 392000 87.773899 1000 0.66657879 6.1575216 - 393000 88.248567 1000 0.66608992 6.1732296 - 394000 88.723817 1000 0.66128929 6.1889375 - 395000 89.200089 1000 0.65764538 6.2046455 - 396000 89.671826 1000 0.65073015 6.2203535 - 397000 90.142595 1000 0.64967355 6.2360614 - 398000 90.616654 1000 0.65193957 6.2517694 - 399000 91.093856 1000 0.64936977 6.2674773 - 400000 91.571678 1000 0.65849743 6.2831853 -Loop time of 91.5717 on 1 procs for 200000 steps with 1000 atoms - -Performance: 8916.580 tau/day, 2184.081 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 13.827 | 13.827 | 13.827 | 0.0 | 15.10 -Neigh | 0.097679 | 0.097679 | 0.097679 | 0.0 | 0.11 -Comm | 1.5668 | 1.5668 | 1.5668 | 0.0 | 1.71 -Output | 0.0042615 | 0.0042615 | 0.0042615 | 0.0 | 0.00 -Modify | 74.804 | 74.804 | 74.804 | 0.0 | 81.69 -Other | | 1.273 | | | 1.39 - -Nlocal: 1000 ave 1000 max 1000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 289 ave 289 max 289 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5091 ave 5091 max 5091 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5091 -Ave neighs/atom = 5.091 -Neighbor list builds = 160 -Dangerous builds = 0 -Total wall time: 0:02:27 diff --git a/examples/granregion/log.6Oct16.granregion.mixer.g++.4 b/examples/granregion/log.6Oct16.granregion.mixer.g++.4 deleted file mode 100644 index 726b31f8fe5e0ce08dedb2ee3bb64bc974f407be..0000000000000000000000000000000000000000 --- a/examples/granregion/log.6Oct16.granregion.mixer.g++.4 +++ /dev/null @@ -1,609 +0,0 @@ -LAMMPS (5 Oct 2016) -variable name string mixer - -thermo_modify flush yes -variable seed equal 14314 - -############################################### -# Particle parameters -################################################ - -variable rlo equal 0.3 -variable rhi equal 0.6 -variable dlo equal 2.0*${rlo} -variable dlo equal 2.0*0.3 -variable dhi equal 2.0*${rhi} -variable dhi equal 2.0*0.6 -variable skin equal ${rhi} -variable skin equal 0.6 - -variable coeffRes equal 0.1 -variable coeffFric equal 0.5 - -variable kn equal 10^5 -variable kt equal 0.2*${kn} -variable kt equal 0.2*100000 - -variable gravity equal 1.0 -variable density equal 1.0 - -variable min_mass equal ${density}*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*${rlo}*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*${rlo}*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*${rlo} -variable min_mass equal 1*4.0/3.0*PI*0.3*0.3*0.3 -variable a equal (-2.0*log(${coeffRes})/PI)^2 -variable a equal (-2.0*log(0.1)/PI)^2 -variable gamma_n equal sqrt($a*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*${kn}/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/${min_mass}/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*$a)) -variable gamma_n equal sqrt(0.405284734569351*2*100000/0.113097335529233/(1+0.25*0.405284734569351)) -variable gamma_t equal ${gamma_n}*0.5 -variable gamma_t equal 806.699778405191*0.5 - -variable tcol equal PI/sqrt(2*${kn}/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/${min_mass}-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-${gamma_n}/4.0) -variable tcol equal PI/sqrt(2*100000/0.113097335529233-806.699778405191/4.0) - -variable dt equal ${tcol}*0.02 -variable dt equal 0.00236257621510454*0.02 -timestep ${dt} -timestep 4.72515243020908e-05 - -############################################### - -variable dumpfreq equal 1000 -variable logfreq equal 1000 - -newton on -atom_style sphere - -boundary p p f - -region boxreg block 0 20 0 20 0 20 -create_box 1 boxreg -Created orthogonal box = (0 0 0) to (20 20 20) - 1 by 2 by 2 MPI processor grid - -pair_style gran/hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 -pair_style gran/hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 -pair_coeff * * - -neighbor ${skin} bin -neighbor 0.6 bin -thermo ${logfreq} -thermo 1000 - -comm_style brick -comm_modify mode multi group all vel yes -balance 1.1 shift xyz 20 1.1 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 20 -> bins = 1 1 1 -fix bal all balance 10000 1.1 shift xyz 20 1.01 - -####################### Options specific to pouring ######################### - -region insreg cylinder z 10 10 8 10 18 side in units box -region cylreg cylinder z 10 10 10 0 20 side in units box - -variable theta equal (step/400000)*2*PI - -region b1 block 2 18 9 11 0 4 side out rotate v_theta 10 10 0 0 0 1 units box -region b2 block 9 11 2 18 0 3.99999 side out rotate v_theta 10 10 0 0 0 1 units box - -region mixer intersect 3 cylreg b1 b2 side in - -fix grav all gravity ${gravity} vector 0 0 -1 -fix grav all gravity 1 vector 0 0 -1 -fix 1 all nve/sphere - -fix mixwall all wall/gran/region hertz/history ${kn} ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 ${kt} ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 ${gamma_n} ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 ${gamma_t} ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 ${coeffFric} 1 region mixer -fix mixwall all wall/gran/region hertz/history 100000 20000 806.699778405191 403.349889202595 0.5 1 region mixer - -fix ins all pour 1000 1 42424 region insreg diam range ${dlo} ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 ${dhi} dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens ${density} ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 ${density} -fix ins all pour 1000 1 42424 region insreg diam range 0.6 1.2 dens 1 1 -Particle insertion: 444 every 84653 steps, 1000 by step 169307 - -#dump 1 all custom ${dumpfreq} ${name}_pour.dump # id type mass diameter x y z - -#dump 2 all image 4000 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 zoom 1.5 # box no 0.0 axes no 0.0 0.0 -#dump_modify 2 pad 6 - -thermo_style custom step cpu atoms ke v_theta -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:690) -thermo_modify flush yes lost warn - -run 200000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.8 - ghost atom cutoff = 1.8 - binsize = 0.9 -> bins = 23 23 23 -Memory usage per processor = 2.76258 Mbytes -Step CPU Atoms KinEng v_theta - 0 0 0 -0 0 - 1000 0.10398197 444 -0 0.015707963 - 2000 0.20485091 444 -0 0.031415927 - 3000 0.3069241 444 -0 0.04712389 - 4000 0.40875912 444 -0 0.062831853 - 5000 0.50989199 444 -0 0.078539816 - 6000 0.60949397 444 -0 0.09424778 - 7000 0.708915 444 -0 0.10995574 - 8000 0.80870605 444 -0 0.12566371 - 9000 0.90752602 444 -0 0.14137167 - 10000 1.0054469 444 -0 0.15707963 - 11000 1.072515 444 -0 0.1727876 - 12000 1.139096 444 -0 0.18849556 - 13000 1.2049479 444 -0 0.20420352 - 14000 1.2707851 444 -0 0.21991149 - 15000 1.3377919 444 -0 0.23561945 - 16000 1.405757 444 -0 0.25132741 - 17000 1.471797 444 -0 0.26703538 - 18000 1.538343 444 -0 0.28274334 - 19000 1.6035659 444 -0 0.2984513 - 20000 1.6690421 444 -0 0.31415927 - 21000 1.729399 444 -0 0.32986723 - 22000 1.7885301 444 -0 0.34557519 - 23000 1.8496239 444 -0 0.36128316 - 24000 1.913486 444 -0 0.37699112 - 25000 1.977428 444 -0 0.39269908 - 26000 2.04282 444 -0 0.40840704 - 27000 2.1089439 444 -0 0.42411501 - 28000 2.1759491 444 -0 0.43982297 - 29000 2.243813 444 -0 0.45553093 - 30000 2.312156 444 -0 0.4712389 - 31000 2.3742449 444 -0 0.48694686 - 32000 2.435447 444 -0 0.50265482 - 33000 2.495765 444 -0 0.51836279 - 34000 2.556865 444 -0 0.53407075 - 35000 2.6201291 444 -0 0.54977871 - 36000 2.6843281 444 -0 0.56548668 - 37000 2.7505059 444 -0 0.58119464 - 38000 2.817348 444 -0 0.5969026 - 39000 2.8837919 444 -0 0.61261057 - 40000 2.951216 444 -0 0.62831853 - 41000 3.012845 444 -0 0.64402649 - 42000 3.074688 444 -0 0.65973446 - 43000 3.13556 444 -0 0.67544242 - 44000 3.1965449 444 -0 0.69115038 - 45000 3.2582009 444 -0 0.70685835 - 46000 3.3201971 444 -0 0.72256631 - 47000 3.3819821 444 -0 0.73827427 - 48000 3.4455171 444 -0 0.75398224 - 49000 3.508738 444 -0 0.7696902 - 50000 3.5734961 444 -0 0.78539816 - 51000 3.6333289 444 -0 0.80110613 - 52000 3.694531 444 -0 0.81681409 - 53000 3.757041 444 -0 0.83252205 - 54000 3.820612 444 -0 0.84823002 - 55000 3.8852711 444 -0 0.86393798 - 56000 3.950211 444 -0 0.87964594 - 57000 4.015795 444 -0 0.89535391 - 58000 4.0818441 444 -0 0.91106187 - 59000 4.1476641 444 -0 0.92676983 - 60000 4.2141221 444 -0 0.9424778 - 61000 4.276612 444 -0 0.95818576 - 62000 4.339952 444 -0 0.97389372 - 63000 4.404351 444 -0 0.98960169 - 64000 4.4700999 444 -0 1.0053096 - 65000 4.5364759 444 -0 1.0210176 - 66000 4.605715 444 -0 1.0367256 - 67000 4.677629 444 -0 1.0524335 - 68000 4.7494669 444 -0 1.0681415 - 69000 4.8212609 444 -0 1.0838495 - 70000 4.894326 444 -0 1.0995574 - 71000 4.9639831 444 -0 1.1152654 - 72000 5.0345671 444 -0 1.1309734 - 73000 5.1048689 444 -0 1.1466813 - 74000 5.175498 444 -0 1.1623893 - 75000 5.2477591 444 -0 1.1780972 - 76000 5.3205409 444 -0 1.1938052 - 77000 5.394573 444 -0 1.2095132 - 78000 5.4685309 444 -0 1.2252211 - 79000 5.5431759 444 -0 1.2409291 - 80000 5.6212411 444 -0 1.2566371 - 81000 5.6890731 444 -0 1.272345 - 82000 5.7582159 444 -0 1.288053 - 83000 5.8298571 444 -0 1.303761 - 84000 5.9029069 444 -0 1.3194689 - 85000 6.0061591 888 -0 1.3351769 - 86000 6.1541281 888 -0 1.3508848 - 87000 6.3004079 888 -0 1.3665928 - 88000 6.4460659 888 -0 1.3823008 - 89000 6.591886 888 -0 1.3980087 - 90000 6.7376239 888 -0 1.4137167 - 91000 6.850734 888 -0 1.4294247 - 92000 6.9631939 888 -0 1.4451326 - 93000 7.0786369 888 -0 1.4608406 - 94000 7.1958089 888 -0 1.4765485 - 95000 7.3130219 888 -0 1.4922565 - 96000 7.430867 888 -0 1.5079645 - 97000 7.5498819 888 -0 1.5236724 - 98000 7.673686 888 -0 1.5393804 - 99000 7.7966969 888 -0 1.5550884 - 100000 7.921546 888 -0 1.5707963 - 101000 8.0396931 888 -0 1.5865043 - 102000 8.1583791 888 -0 1.6022123 - 103000 8.276613 888 -0 1.6179202 - 104000 8.3952639 888 -0 1.6336282 - 105000 8.514308 888 -0 1.6493361 - 106000 8.6361439 888 -0 1.6650441 - 107000 8.762326 888 -0 1.6807521 - 108000 8.8900061 888 -0 1.69646 - 109000 9.0179789 888 -0 1.712168 - 110000 9.1496761 888 -0 1.727876 - 111000 9.2728269 888 -0 1.7435839 - 112000 9.398078 888 -0 1.7592919 - 113000 9.519841 888 -0 1.7749998 - 114000 9.642343 888 -0 1.7907078 - 115000 9.7643859 888 -0 1.8064158 - 116000 9.8893411 888 -0 1.8221237 - 117000 10.01295 888 -0 1.8378317 - 118000 10.137574 888 -0 1.8535397 - 119000 10.263738 888 -0 1.8692476 - 120000 10.388673 888 -0 1.8849556 - 121000 10.507599 888 -0 1.9006636 - 122000 10.623901 888 -0 1.9163715 - 123000 10.740251 888 -0 1.9320795 - 124000 10.857467 888 -0 1.9477874 - 125000 10.975856 888 -0 1.9634954 - 126000 11.096002 888 -0 1.9792034 - 127000 11.217218 888 -0 1.9949113 - 128000 11.341925 888 -0 2.0106193 - 129000 11.467607 888 -0 2.0263273 - 130000 11.59517 888 -0 2.0420352 - 131000 11.71358 888 -0 2.0577432 - 132000 11.833024 888 -0 2.0734512 - 133000 11.954967 888 -0 2.0891591 - 134000 12.078482 888 -0 2.1048671 - 135000 12.202435 888 -0 2.120575 - 136000 12.327202 888 -0 2.136283 - 137000 12.453334 888 -0 2.151991 - 138000 12.583142 888 -0 2.1676989 - 139000 12.718396 888 -0 2.1834069 - 140000 12.854459 888 -0 2.1991149 - 141000 12.981024 888 -0 2.2148228 - 142000 13.108875 888 -0 2.2305308 - 143000 13.236802 888 -0 2.2462387 - 144000 13.36691 888 -0 2.2619467 - 145000 13.500126 888 -0 2.2776547 - 146000 13.633748 888 -0 2.2933626 - 147000 13.769077 888 -0 2.3090706 - 148000 13.90522 888 -0 2.3247786 - 149000 14.040417 888 -0 2.3404865 - 150000 14.176483 888 -0 2.3561945 - 151000 14.303389 888 -0 2.3719025 - 152000 14.432187 888 -0 2.3876104 - 153000 14.559857 888 -0 2.4033184 - 154000 14.691256 888 -0 2.4190263 - 155000 14.823413 888 -0 2.4347343 - 156000 14.956581 888 -0 2.4504423 - 157000 15.090666 888 -0 2.4661502 - 158000 15.228012 888 -0 2.4818582 - 159000 15.364569 888 -0 2.4975662 - 160000 15.501847 888 -0 2.5132741 - 161000 15.642772 888 -0 2.5289821 - 162000 15.783889 888 -0 2.54469 - 163000 15.926508 888 -0 2.560398 - 164000 16.07293 888 -0 2.576106 - 165000 16.221293 888 -0 2.5918139 - 166000 16.371738 888 -0 2.6075219 - 167000 16.523027 888 -0 2.6232299 - 168000 16.675525 888 -0 2.6389378 - 169000 16.830527 888 -0 2.6546458 - 170000 16.989955 1000 -0 2.6703538 - 171000 17.14772 1000 -0 2.6860617 - 172000 17.305565 1000 -0 2.7017697 - 173000 17.463517 1000 -0 2.7174776 - 174000 17.623862 1000 -0 2.7331856 - 175000 17.788165 1000 -0 2.7488936 - 176000 17.952028 1000 -0 2.7646015 - 177000 18.119269 1000 -0 2.7803095 - 178000 18.285714 1000 -0 2.7960175 - 179000 18.452439 1000 -0 2.8117254 - 180000 18.621119 1000 -0 2.8274334 - 181000 18.777982 1000 -0 2.8431414 - 182000 18.940248 1000 -0 2.8588493 - 183000 19.105385 1000 -0 2.8745573 - 184000 19.273934 1000 -0 2.8902652 - 185000 19.450922 1000 -0 2.9059732 - 186000 19.625563 1000 -0 2.9216812 - 187000 19.801329 1000 -0 2.9373891 - 188000 19.976869 1000 -0 2.9530971 - 189000 20.151134 1000 -0 2.9688051 - 190000 20.319214 1000 -0 2.984513 - 191000 20.485033 1000 -0 3.000221 - 192000 20.652254 1000 -0 3.0159289 - 193000 20.820876 1000 -0 3.0316369 - 194000 20.988597 1000 -0 3.0473449 - 195000 21.154705 1000 -0 3.0630528 - 196000 21.322634 1000 -0 3.0787608 - 197000 21.489394 1000 -0 3.0944688 - 198000 21.659512 1000 -0 3.1101767 - 199000 21.833228 1000 -0 3.1258847 - 200000 22.006487 1000 -0 3.1415927 -Loop time of 22.0065 on 4 procs for 200000 steps with 1000 atoms - -Performance: 37102.953 tau/day, 9088.222 timesteps/s -99.1% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.67692 | 1.166 | 1.6704 | 44.4 | 5.30 -Neigh | 0.01562 | 0.018723 | 0.0222 | 2.3 | 0.09 -Comm | 3.845 | 4.4454 | 5.0282 | 26.1 | 20.20 -Output | 0.0043464 | 0.0052906 | 0.0056455 | 0.8 | 0.02 -Modify | 12.239 | 13.152 | 14.347 | 25.1 | 59.76 -Other | | 3.22 | | | 14.63 - -Nlocal: 250 ave 257 max 244 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Nghost: 305.75 ave 372 max 242 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -Neighs: 982.5 ave 1380 max 572 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 3930 -Ave neighs/atom = 3.93 -Neighbor list builds = 216 -Dangerous builds = 0 -unfix ins -run 200000 -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.79826 - ghost atom cutoff = 1.79826 - binsize = 0.899132 -> bins = 23 23 23 -Memory usage per processor = 8.63577 Mbytes -Step CPU Atoms KinEng v_theta - 200000 0 1000 0.90316284 3.1415927 - 201000 0.16518497 1000 0.8867387 3.1573006 - 202000 0.33065486 1000 0.88745316 3.1730086 - 203000 0.4991529 1000 0.87793424 3.1887165 - 204000 0.6695168 1000 0.87009551 3.2044245 - 205000 0.83599901 1000 0.86431259 3.2201325 - 206000 1.001833 1000 0.85039776 3.2358404 - 207000 1.166487 1000 0.82897867 3.2515484 - 208000 1.3331649 1000 0.82069182 3.2672564 - 209000 1.5031869 1000 0.82349024 3.2829643 - 210000 1.6751509 1000 0.81859611 3.2986723 - 211000 1.846776 1000 0.82053992 3.3143802 - 212000 2.0198569 1000 0.82832647 3.3300882 - 213000 2.1932938 1000 0.82676865 3.3457962 - 214000 2.3676898 1000 0.82425781 3.3615041 - 215000 2.5424879 1000 0.83127148 3.3772121 - 216000 2.715348 1000 0.83925992 3.3929201 - 217000 2.8844988 1000 0.84390181 3.408628 - 218000 3.0485029 1000 0.85705713 3.424336 - 219000 3.211767 1000 0.85325946 3.440044 - 220000 3.3767338 1000 0.85641557 3.4557519 - 221000 3.5419538 1000 0.86922287 3.4714599 - 222000 3.710084 1000 0.89591143 3.4871678 - 223000 3.880873 1000 0.90395821 3.5028758 - 224000 4.054816 1000 0.91161431 3.5185838 - 225000 4.2260928 1000 0.92716425 3.5342917 - 226000 4.3996999 1000 0.91664886 3.5499997 - 227000 4.5679309 1000 0.9128853 3.5657077 - 228000 4.7353978 1000 0.91063998 3.5814156 - 229000 4.9045198 1000 0.90616712 3.5971236 - 230000 5.079206 1000 0.9042797 3.6128316 - 231000 5.252316 1000 0.91588137 3.6285395 - 232000 5.4218178 1000 0.92322871 3.6442475 - 233000 5.592988 1000 0.92370885 3.6599554 - 234000 5.753634 1000 0.91531408 3.6756634 - 235000 5.9159088 1000 0.91016621 3.6913714 - 236000 6.0817358 1000 0.89501073 3.7070793 - 237000 6.249059 1000 0.88504426 3.7227873 - 238000 6.4182718 1000 0.88268268 3.7384953 - 239000 6.5897119 1000 0.87811868 3.7542032 - 240000 6.758353 1000 0.88272663 3.7699112 - 241000 6.928581 1000 0.87751512 3.7856191 - 242000 7.0978079 1000 0.87017281 3.8013271 - 243000 7.268832 1000 0.86587613 3.8170351 - 244000 7.439904 1000 0.85157794 3.832743 - 245000 7.6105168 1000 0.8291738 3.848451 - 246000 7.7830069 1000 0.82315948 3.864159 - 247000 7.9578128 1000 0.81231703 3.8798669 - 248000 8.134944 1000 0.79931415 3.8955749 - 249000 8.3061719 1000 0.78877578 3.9112829 - 250000 8.476692 1000 0.78519942 3.9269908 - 251000 8.6525538 1000 0.78837716 3.9426988 - 252000 8.8288019 1000 0.79621044 3.9584067 - 253000 9.006846 1000 0.78744385 3.9741147 - 254000 9.1839809 1000 0.78810047 3.9898227 - 255000 9.3600328 1000 0.79053484 4.0055306 - 256000 9.538172 1000 0.79976932 4.0212386 - 257000 9.7188668 1000 0.81724577 4.0369466 - 258000 9.9032769 1000 0.81135963 4.0526545 - 259000 10.084928 1000 0.82017101 4.0683625 - 260000 10.266693 1000 0.82352898 4.0840704 - 261000 10.449515 1000 0.81662689 4.0997784 - 262000 10.630166 1000 0.82707216 4.1154864 - 263000 10.812056 1000 0.82001278 4.1311943 - 264000 10.991668 1000 0.81136264 4.1469023 - 265000 11.172162 1000 0.80507755 4.1626103 - 266000 11.353101 1000 0.80247583 4.1783182 - 267000 11.533476 1000 0.78870449 4.1940262 - 268000 11.716022 1000 0.77775428 4.2097342 - 269000 11.900351 1000 0.78170639 4.2254421 - 270000 12.083609 1000 0.78023258 4.2411501 - 271000 12.266298 1000 0.76257507 4.256858 - 272000 12.449454 1000 0.75871195 4.272566 - 273000 12.633748 1000 0.75909277 4.288274 - 274000 12.820916 1000 0.76329234 4.3039819 - 275000 13.004197 1000 0.76188557 4.3196899 - 276000 13.188507 1000 0.75974847 4.3353979 - 277000 13.372202 1000 0.75392834 4.3511058 - 278000 13.557712 1000 0.74837333 4.3668138 - 279000 13.747933 1000 0.74268307 4.3825218 - 280000 13.934871 1000 0.73840427 4.3982297 - 281000 14.11717 1000 0.73817851 4.4139377 - 282000 14.30208 1000 0.73666069 4.4296456 - 283000 14.485039 1000 0.74064713 4.4453536 - 284000 14.671087 1000 0.73916222 4.4610616 - 285000 14.863267 1000 0.73225442 4.4767695 - 286000 15.050005 1000 0.7312283 4.4924775 - 287000 15.234556 1000 0.72947519 4.5081855 - 288000 15.422593 1000 0.72469992 4.5238934 - 289000 15.609153 1000 0.70843645 4.5396014 - 290000 15.797906 1000 0.69731415 4.5553093 - 291000 15.983677 1000 0.69099822 4.5710173 - 292000 16.168935 1000 0.68855366 4.5867253 - 293000 16.355853 1000 0.69826256 4.6024332 - 294000 16.544831 1000 0.70211589 4.6181412 - 295000 16.733875 1000 0.7055847 4.6338492 - 296000 16.918698 1000 0.69692413 4.6495571 - 297000 17.100869 1000 0.68027227 4.6652651 - 298000 17.280404 1000 0.67254493 4.6809731 - 299000 17.46406 1000 0.67767946 4.696681 - 300000 17.652748 1000 0.68480172 4.712389 - 301000 17.84199 1000 0.67864643 4.7280969 - 302000 18.025759 1000 0.67656342 4.7438049 - 303000 18.208747 1000 0.67719641 4.7595129 - 304000 18.391225 1000 0.68049491 4.7752208 - 305000 18.576276 1000 0.68230722 4.7909288 - 306000 18.764125 1000 0.67985 4.8066368 - 307000 18.956063 1000 0.67790944 4.8223447 - 308000 19.147159 1000 0.6836647 4.8380527 - 309000 19.339173 1000 0.69705355 4.8537606 - 310000 19.530591 1000 0.69858847 4.8694686 - 311000 19.720214 1000 0.69448554 4.8851766 - 312000 19.907717 1000 0.68878539 4.9008845 - 313000 20.088793 1000 0.68810484 4.9165925 - 314000 20.268118 1000 0.68483484 4.9323005 - 315000 20.445564 1000 0.67732034 4.9480084 - 316000 20.627415 1000 0.67943319 4.9637164 - 317000 20.807826 1000 0.67326868 4.9794244 - 318000 20.983587 1000 0.67762092 4.9951323 - 319000 21.156655 1000 0.68914624 5.0108403 - 320000 21.331391 1000 0.69872806 5.0265482 - 321000 21.506313 1000 0.71510434 5.0422562 - 322000 21.679505 1000 0.71452122 5.0579642 - 323000 21.85396 1000 0.71765429 5.0736721 - 324000 22.02904 1000 0.72748838 5.0893801 - 325000 22.205191 1000 0.72974854 5.1050881 - 326000 22.38063 1000 0.73324928 5.120796 - 327000 22.555817 1000 0.72479525 5.136504 - 328000 22.729859 1000 0.71942855 5.152212 - 329000 22.903234 1000 0.71890587 5.1679199 - 330000 23.078575 1000 0.73495891 5.1836279 - 331000 23.252865 1000 0.74306733 5.1993358 - 332000 23.427175 1000 0.75274051 5.2150438 - 333000 23.604881 1000 0.75981346 5.2307518 - 334000 23.789045 1000 0.75410165 5.2464597 - 335000 23.971105 1000 0.74802374 5.2621677 - 336000 24.150954 1000 0.73111266 5.2778757 - 337000 24.331991 1000 0.72226021 5.2935836 - 338000 24.515157 1000 0.70866271 5.3092916 - 339000 24.69639 1000 0.70253496 5.3249995 - 340000 24.879524 1000 0.69381505 5.3407075 - 341000 25.061928 1000 0.68285569 5.3564155 - 342000 25.2437 1000 0.67262303 5.3721234 - 343000 25.423809 1000 0.67160137 5.3878314 - 344000 25.605531 1000 0.67658439 5.4035394 - 345000 25.78848 1000 0.67113748 5.4192473 - 346000 25.969866 1000 0.67506296 5.4349553 - 347000 26.152485 1000 0.67686518 5.4506633 - 348000 26.335445 1000 0.68878941 5.4663712 - 349000 26.522271 1000 0.70728493 5.4820792 - 350000 26.709942 1000 0.70870657 5.4977871 - 351000 26.889998 1000 0.71541489 5.5134951 - 352000 27.069872 1000 0.71827633 5.5292031 - 353000 27.249259 1000 0.7099127 5.544911 - 354000 27.428386 1000 0.70507946 5.560619 - 355000 27.607797 1000 0.70709703 5.576327 - 356000 27.788887 1000 0.70637714 5.5920349 - 357000 27.975344 1000 0.7088694 5.6077429 - 358000 28.164236 1000 0.70907948 5.6234508 - 359000 28.352999 1000 0.71504714 5.6391588 - 360000 28.539172 1000 0.71417205 5.6548668 - 361000 28.722691 1000 0.70716852 5.6705747 - 362000 28.906856 1000 0.70193967 5.6862827 - 363000 29.087598 1000 0.69786793 5.7019907 - 364000 29.268141 1000 0.68714789 5.7176986 - 365000 29.450765 1000 0.68170443 5.7334066 - 366000 29.633131 1000 0.67832571 5.7491146 - 367000 29.816219 1000 0.67809457 5.7648225 - 368000 29.999479 1000 0.66886004 5.7805305 - 369000 30.182675 1000 0.67233336 5.7962384 - 370000 30.36698 1000 0.67433369 5.8119464 - 371000 30.550787 1000 0.67478226 5.8276544 - 372000 30.736018 1000 0.67882814 5.8433623 - 373000 30.922576 1000 0.68494254 5.8590703 - 374000 31.107558 1000 0.69046765 5.8747783 - 375000 31.291329 1000 0.69398953 5.8904862 - 376000 31.474582 1000 0.68692367 5.9061942 - 377000 31.656979 1000 0.674184 5.9219022 - 378000 31.83851 1000 0.65899449 5.9376101 - 379000 32.019869 1000 0.65198402 5.9533181 - 380000 32.200375 1000 0.64366122 5.969026 - 381000 32.381651 1000 0.64443345 5.984734 - 382000 32.561897 1000 0.64655912 6.000442 - 383000 32.743947 1000 0.64894161 6.0161499 - 384000 32.927231 1000 0.65259561 6.0318579 - 385000 33.11882 1000 0.65230446 6.0475659 - 386000 33.311072 1000 0.64177598 6.0632738 - 387000 33.50435 1000 0.63900349 6.0789818 - 388000 33.695734 1000 0.64611067 6.0946897 - 389000 33.885915 1000 0.64943993 6.1103977 - 390000 34.076093 1000 0.66303716 6.1261057 - 391000 34.264909 1000 0.68916583 6.1418136 - 392000 34.45411 1000 0.71501556 6.1575216 - 393000 34.644116 1000 0.73685375 6.1732296 - 394000 34.834608 1000 0.74461041 6.1889375 - 395000 35.025693 1000 0.75251204 6.2046455 - 396000 35.217372 1000 0.75493054 6.2203535 - 397000 35.407008 1000 0.77028775 6.2360614 - 398000 35.594868 1000 0.7686439 6.2517694 - 399000 35.778411 1000 0.75167376 6.2674773 - 400000 35.962646 1000 0.73505917 6.2831853 -Loop time of 35.9627 on 4 procs for 200000 steps with 1000 atoms - -Performance: 22704.278 tau/day, 5561.323 timesteps/s -99.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0549 | 3.4094 | 4.9773 | 72.1 | 9.48 -Neigh | 0.022087 | 0.026923 | 0.032716 | 2.9 | 0.07 -Comm | 7.3555 | 9.2143 | 10.854 | 53.0 | 25.62 -Output | 0.0046289 | 0.0058927 | 0.0071292 | 1.4 | 0.02 -Modify | 17.504 | 19.601 | 22.342 | 44.9 | 54.50 -Other | | 3.705 | | | 10.30 - -Nlocal: 250 ave 269 max 225 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Nghost: 408.5 ave 500 max 320 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 1262.25 ave 1665 max 880 min -Histogram: 1 0 1 0 0 0 0 1 0 1 - -Total # of neighbors = 5049 -Ave neighs/atom = 5.049 -Neighbor list builds = 166 -Dangerous builds = 0 -Total wall time: 0:00:57 diff --git a/examples/hugoniostat/in.hugoniostat b/examples/hugoniostat/in.hugoniostat index affc97980c49b917eec5f55fb5500cfc1c4fb743..01c2a246fc46e3f489fcccbb6d48cb178e21f575 100644 --- a/examples/hugoniostat/in.hugoniostat +++ b/examples/hugoniostat/in.hugoniostat @@ -15,7 +15,7 @@ units lj boundary p p p -atom_style atomic +atom_style atomic # Set up FCC lattice with z axis along <110> @@ -39,10 +39,10 @@ pair_coeff * * 1.0 0.8908987 fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 thermo 100 -thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz min_modify line quadratic -minimize 0.0 1.0e-6 10000 100000 +minimize 0.0 1.0e-6 10000 100000 # Define initial velocity @@ -51,8 +51,6 @@ write_restart restart.equil # Start Run #1 -log log.nodrag - clear read_restart restart.equil @@ -87,22 +85,20 @@ thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' -#dump id all atom 500 dump.hugoniostat +#dump id all atom 500 dump.hugoniostat -#dump 2 all image 500 image.*.jpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 +#dump 2 all image 500 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 -#dump 3 all movie 500 movie.mpg type type & -# axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 +#dump 3 all movie 500 movie.mpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 -run 10000 +run 10000 # Start Run #2 -log log.drag - clear read_restart restart.equil @@ -137,12 +133,10 @@ thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' -run 10000 +run 10000 # Start Run #3 -log log.nhchains - clear read_restart restart.equil @@ -177,5 +171,5 @@ thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' -run 10000 +run 10000 diff --git a/examples/hugoniostat/log.27Nov18.hugoniostat.g++.1 b/examples/hugoniostat/log.27Nov18.hugoniostat.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..2473641dea2c3b13e01a2983467a65fe50a697d1 --- /dev/null +++ b/examples/hugoniostat/log.27Nov18.hugoniostat.g++.1 @@ -0,0 +1,401 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# This script reproduces stress trajectories from Fig. 1 in +# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) +# +# Three thermostatting scenarios are visited: undamped (nodrag), +# damped (drag) and Nose-Hoover chain (nhchains). +# +# The axial and shear stress trajectories are printed to the +# file "stress_vs_t.dat". For the damped case, the original figure +# seems to be a plot of 2*tau, rather than tau. +# +# The script also demonstrates how to +# orient a crystal along <110>, +# and how to use the lj/cubic pair style. + +units lj +boundary p p p + +atom_style atomic + +# Set up FCC lattice with z axis along <110> + +lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0 +Lattice spacing in x,y,z = 1.41421 2 2 + +region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice +create_box 1 mycell +Created orthogonal box = (0 0 0) to (7.07107 10 10) + 1 by 1 by 1 MPI processor grid +mass * 1.0 +create_atoms 1 box +Created 1000 atoms + Time spent = 0.000465155 secs + +# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987 + +pair_style lj/cubic +pair_coeff * * 1.0 0.8908987 + +# Relax box dimensions + +fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 + +thermo 100 +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.84754 + ghost atom cutoff = 1.84754 + binsize = 0.923769, bins = 8 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.247 | 4.247 | 4.247 Mbytes +Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz + 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 + 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 + 134 0 -6.3344257 -6.3344257 -4.5005818e-13 -4.9677973e-13 -4.9219424e-13 6.9780266 9.8684199 9.8684199 +Loop time of 0.0724094 on 1 procs for 134 steps with 1000 atoms + +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -6.2937539309 -6.33442568056 -6.33442568056 + Force two-norm initial, final = 3395.29 5.83329e-10 + Force max component initial, final = 1960.27 3.42093e-10 + Final line search alpha, max atom move = 1 3.42093e-10 + Iterations, force evaluations = 134 137 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.054599 | 0.054599 | 0.054599 | 0.0 | 75.40 +Neigh | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 1.53 +Comm | 0.002012 | 0.002012 | 0.002012 | 0.0 | 2.78 +Output | 1.955e-05 | 1.955e-05 | 1.955e-05 | 0.0 | 0.03 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01467 | | | 20.26 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 21000 ave 21000 max 21000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Define initial velocity + +velocity all create 0.01 87287 mom yes rot yes dist gaussian +write_restart restart.equil + +# Start Run #1 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cubic from restart + 1000 atoms + +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes +timestep 0.001 +reset_timestep 0 + +# Pzz = 40.0, drag/damping term off + +fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 + +# Specify reference state from paper, times 1000 atoms + +fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519 + +# Add fix energy to ouput etotal + +fix_modify myhug energy yes + +# Define output + +variable dele equal f_myhug[1] # energy delta [temperature] +variable us equal f_myhug[2] # shock velocity [distance/time] +variable up equal f_myhug[3] # particle velocity [distance/time] +variable pzz equal pzz # axial stress +variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress +variable time equal dt*step + +thermo 1000 +thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up + +fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' + +#dump id all atom 500 dump.hugoniostat + +#dump 2 all image 500 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.74754 + ghost atom cutoff = 1.74754 + binsize = 0.873769, bins = 8 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes +Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up + 0 0.01 0.014985 -6.3344257 -6.3194407 0.014381062 -0.0002397183 9.8684199 0 -0.0048551451 2.3814196 0.0041108654 + 1000 0.0093381489 0.013993216 -2.170443 -6.3381216 129.15286 58.544417 8.3142516 -4.1816719 0.93744258 23.519053 3.7381989 + 2000 0.24794909 0.37155171 -5.8915802 -6.0429087 8.3850692 1.3744507 9.5938765 -0.5228803 -0.2435043 13.910468 0.4103393 + 3000 0.38920701 0.5832267 -3.768677 -6.6246124 72.742761 28.486747 8.623805 -3.439162 0.003825459 19.697379 2.5139668 + 4000 0.67009971 1.0041444 -4.2080644 -6.1365367 35.596179 3.9344133 8.7508422 -2.9326167 -0.58039603 14.529822 1.6677129 + 5000 0.41848975 0.62710689 -4.8393088 -6.1026724 30.626544 4.6387208 8.7827245 -1.8904705 -0.31996439 13.670884 1.5250343 + 6000 0.22410139 0.33581594 -3.7652941 -6.0923259 50.807437 7.2229456 8.2549488 -2.6628477 -0.017396966 14.4806 2.3884652 + 7000 0.095001485 0.14235972 -4.5436753 -6.7307217 35.8743 3.4938089 8.4476287 -2.3294061 -0.052272192 12.957528 1.8846881 + 8000 0.043277437 0.064851239 -4.6264096 -6.2447456 39.658659 6.7266325 8.4327483 -1.6831873 0.070488482 13.553882 1.9918311 + 9000 0.018271956 0.027380526 -4.4239627 -6.3085661 41.708324 5.9081923 8.3463321 -1.9119839 0.091057512 13.503882 2.1025305 + 10000 0.0082840001 0.012413574 -4.622252 -6.3316699 39.830379 6.5596321 8.4109569 -1.7218314 0.099435465 13.482451 2.0110543 +Loop time of 6.20702 on 1 procs for 10000 steps with 1000 atoms + +Performance: 139197.321 tau/day, 1611.080 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0198 | 5.0198 | 5.0198 | 0.0 | 80.87 +Neigh | 0.21405 | 0.21405 | 0.21405 | 0.0 | 3.45 +Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 2.60 +Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.01 +Modify | 0.7419 | 0.7419 | 0.7419 | 0.0 | 11.95 +Other | | 0.06911 | | | 1.11 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1886 ave 1886 max 1886 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 20874 ave 20874 max 20874 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 20874 +Ave neighs/atom = 20.874 +Neighbor list builds = 188 +Dangerous builds = 0 + +# Start Run #2 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cubic from restart + 1000 atoms + +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes +timestep 0.001 +reset_timestep 0 + +# Pzz = 40.0, drag/damping term on + +fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0 + +# Specify reference state from paper, times 1000 atoms + +fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519 + +# Add fix energy to ouput etotal + +fix_modify myhug energy yes + +# Define output + +variable dele equal f_myhug[1] # energy delta [temperature] +variable us equal f_myhug[2] # shock velocity [distance/time] +variable up equal f_myhug[3] # particle velocity [distance/time] +variable pzz equal pzz # axial stress +variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress +variable time equal dt*step + +thermo 1000 +thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up + +fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.74754 + ghost atom cutoff = 1.74754 + binsize = 0.873769, bins = 8 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes +Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up + 0 0.01 0.014985 -6.3344257 -6.3194407 0.014381062 -0.0002397183 9.8684199 0 -0.0048551451 2.3814196 0.0041108654 + 1000 0.0062572991 0.0093765627 -5.9890874 -7.64465 18.918117 7.5844397 9.2338165 -1.6649392 0.02341947 13.976996 0.92138738 + 2000 0.006845108 0.010257394 -5.4565813 -7.9786876 37.064254 15.537266 8.9496404 -2.5323637 0.1023062 16.325405 1.5455017 + 3000 0.0073276109 0.010980425 -5.3663425 -7.9938818 39.907292 16.807488 8.9154852 -2.6385197 0.11818131 16.639049 1.6326833 + 4000 0.0069296915 0.010384143 -5.3623404 -8.0023271 40.010741 16.851482 8.9144328 -2.6503708 0.11868152 16.651571 1.6356847 + 5000 0.0076142476 0.01140995 -5.3631447 -8.0108329 39.997648 16.846756 8.9145416 -2.6590981 0.11841154 16.649778 1.6353255 + 6000 0.0077053839 0.011546518 -5.3628542 -8.0192007 39.991597 16.840313 8.9145803 -2.6678931 0.11818376 16.648851 1.6351691 + 7000 0.0077405662 0.011599239 -5.3623534 -8.0275624 40.000448 16.844008 8.9145774 -2.6768081 0.11809914 16.650669 1.6353525 + 8000 0.008067359 0.012088937 -5.3623759 -8.0359471 39.995327 16.840134 8.9146099 -2.6856601 0.11787118 16.649881 1.6352204 + 9000 0.0083223114 0.012470984 -5.3622992 -8.0443714 40.00571 16.847763 8.9146503 -2.6945431 0.11781538 16.652389 1.6353987 + 10000 0.0091249143 0.013673684 -5.3630142 -8.0529573 39.987196 16.837314 8.9146848 -2.7036168 0.11743028 16.648831 1.6349911 +Loop time of 5.48047 on 1 procs for 10000 steps with 1000 atoms + +Performance: 157650.687 tau/day, 1824.661 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.5166 | 4.5166 | 4.5166 | 0.0 | 82.41 +Neigh | 0.012162 | 0.012162 | 0.012162 | 0.0 | 0.22 +Comm | 0.14168 | 0.14168 | 0.14168 | 0.0 | 2.59 +Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.01 +Modify | 0.74394 | 0.74394 | 0.74394 | 0.0 | 13.57 +Other | | 0.06553 | | | 1.20 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 21000 ave 21000 max 21000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 11 +Dangerous builds = 0 + +# Start Run #3 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421) + 1 by 1 by 1 MPI processor grid + restoring pair style lj/cubic from restart + 1000 atoms + +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes +timestep 0.001 +reset_timestep 0 + +# Pzz = 40.0, drag/damping term off, Nose-Hoover chains + +fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 + +# Specify reference state from paper, times 1000 atoms + +fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519 + +# Add fix energy to ouput etotal + +fix_modify myhug energy yes + +# Define output + +variable dele equal f_myhug[1] # energy delta [temperature] +variable us equal f_myhug[2] # shock velocity [distance/time] +variable up equal f_myhug[3] # particle velocity [distance/time] +variable pzz equal pzz # axial stress +variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress +variable time equal dt*step + +thermo 1000 +thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up + +fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.74754 + ghost atom cutoff = 1.74754 + binsize = 0.873769, bins = 8 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.771 | 2.771 | 2.771 Mbytes +Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up + 0 0.01 0.014985 -6.3344257 -6.3194407 0.014381062 -0.0002397183 9.8684199 0 -0.0048551451 2.3814196 0.0041108654 + 1000 0.0083300394 0.012482564 -5.5023188 -6.3233387 35.610076 14.886667 8.9677982 -0.83350251 0.093761848 16.159481 1.500112 + 2000 0.020386462 0.030549113 -5.2949349 -6.2805556 41.760388 17.563305 8.896033 -1.0161699 0.11780863 16.85284 1.6868235 + 3000 0.049693152 0.074465188 -5.3469434 -6.2493961 39.030372 16.123483 8.9325594 -0.9769179 0.073097387 16.601986 1.6003716 + 4000 0.11859514 0.17771482 -5.207077 -6.3242752 40.941558 16.507785 8.9213147 -1.2949131 0.018189678 16.904156 1.6487282 + 5000 0.13014573 0.19502337 -5.2610248 -6.269279 39.059628 15.609345 8.9431685 -1.2032776 -0.00023747376 16.701437 1.5920344 + 6000 0.1381307 0.20698886 -5.171005 -6.2931942 40.904837 16.242165 8.9222854 -1.3291781 -0.0044770368 16.905086 1.6471589 + 7000 0.12107326 0.18142828 -5.2602554 -6.2438099 39.060928 15.57765 8.9397525 -1.1649827 0.0055890257 16.671524 1.594944 + 8000 0.14333636 0.21478954 -5.1717123 -6.304602 40.876188 16.205815 8.9218142 -1.3476793 -0.0069396327 16.895033 1.6469846 + 9000 0.12159663 0.18221255 -5.2591911 -6.2587685 39.228648 15.677869 8.9376641 -1.18179 0.0077357066 16.688862 1.6001283 + 10000 0.15321883 0.22959841 -5.1881787 -6.3448453 40.666451 16.146177 8.922851 -1.386265 -0.0091929687 16.860705 1.6418699 +Loop time of 5.6426 on 1 procs for 10000 steps with 1000 atoms + +Performance: 153120.907 tau/day, 1772.233 timesteps/s +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.5653 | 4.5653 | 4.5653 | 0.0 | 80.91 +Neigh | 0.10885 | 0.10885 | 0.10885 | 0.0 | 1.93 +Comm | 0.14695 | 0.14695 | 0.14695 | 0.0 | 2.60 +Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.01 +Modify | 0.75364 | 0.75364 | 0.75364 | 0.0 | 13.36 +Other | | 0.0673 | | | 1.19 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1724 ave 1724 max 1724 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 20654 ave 20654 max 20654 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 20654 +Ave neighs/atom = 20.654 +Neighbor list builds = 94 +Dangerous builds = 0 + +Total wall time: 0:00:17 diff --git a/examples/hugoniostat/log.27Nov18.hugoniostat.g++.4 b/examples/hugoniostat/log.27Nov18.hugoniostat.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..30f1335ea9afe0237bd0b6b92c8af2a86ba2d2b9 --- /dev/null +++ b/examples/hugoniostat/log.27Nov18.hugoniostat.g++.4 @@ -0,0 +1,401 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# This script reproduces stress trajectories from Fig. 1 in +# Ravelo, Holian, Germann, and Lomdahl, PRB 70 014103 (2004) +# +# Three thermostatting scenarios are visited: undamped (nodrag), +# damped (drag) and Nose-Hoover chain (nhchains). +# +# The axial and shear stress trajectories are printed to the +# file "stress_vs_t.dat". For the damped case, the original figure +# seems to be a plot of 2*tau, rather than tau. +# +# The script also demonstrates how to +# orient a crystal along <110>, +# and how to use the lj/cubic pair style. + +units lj +boundary p p p + +atom_style atomic + +# Set up FCC lattice with z axis along <110> + +lattice fcc 1.4142136 orient x 0 0 1 orient y 1 -1 0 orient z 1 1 0 +Lattice spacing in x,y,z = 1.41421 2 2 + +region mycell block 0.0 5.0 0.0 5.0 0.0 5.0 units lattice +create_box 1 mycell +Created orthogonal box = (0 0 0) to (7.07107 10 10) + 1 by 2 by 2 MPI processor grid +mass * 1.0 +create_atoms 1 box +Created 1000 atoms + Time spent = 0.0003438 secs + +# Using units of Rmin, so sigma = 2^-1/6 = 0.8908987 + +pair_style lj/cubic +pair_coeff * * 1.0 0.8908987 + +# Relax box dimensions + +fix 3 all box/relax aniso 0.0 vmax 1.0e-4 nreset 100 + +thermo 100 +thermo_style custom step temp pe etotal pxx pyy pzz lx ly lz + +min_modify line quadratic +minimize 0.0 1.0e-6 10000 100000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.84754 + ghost atom cutoff = 1.84754 + binsize = 0.923769, bins = 8 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.211 | 4.211 | 4.211 Mbytes +Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz + 0 0 -6.2937539 -6.2937539 -2.7722431 -2.7722431 -2.7722431 7.0710677 9.9999999 9.9999999 + 100 0 -6.3319018 -6.3319018 -0.75971321 -0.75971321 -0.75971321 7.0003571 9.8999999 9.8999999 + 134 0 -6.3344257 -6.3344257 -4.5046204e-13 -4.92206e-13 -4.9610344e-13 6.9780266 9.8684199 9.8684199 +Loop time of 0.0269771 on 4 procs for 134 steps with 1000 atoms + +94.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = force tolerance + Energy initial, next-to-last, final = + -6.2937539309 -6.33442568056 -6.33442568056 + Force two-norm initial, final = 3395.29 5.80609e-10 + Force max component initial, final = 1960.27 3.41627e-10 + Final line search alpha, max atom move = 1 3.41627e-10 + Iterations, force evaluations = 134 137 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.011534 | 0.013897 | 0.016008 | 1.3 | 51.51 +Neigh | 0.00024176 | 0.00029498 | 0.00035191 | 0.0 | 1.09 +Comm | 0.0029764 | 0.0050126 | 0.0073018 | 2.2 | 18.58 +Output | 1.8835e-05 | 1.9968e-05 | 2.2888e-05 | 0.0 | 0.07 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.007753 | | | 28.74 + +Nlocal: 250 ave 305 max 205 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 829 ave 874 max 774 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 5250 ave 6445 max 4305 min +Histogram: 1 0 0 2 0 0 0 0 0 1 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Define initial velocity + +velocity all create 0.01 87287 mom yes rot yes dist gaussian +write_restart restart.equil + +# Start Run #1 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cubic from restart + 1000 atoms + +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes +timestep 0.001 +reset_timestep 0 + +# Pzz = 40.0, drag/damping term off + +fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0 drag 0.0 tchain 1 pchain 0 + +# Specify reference state from paper, times 1000 atoms + +fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519 + +# Add fix energy to ouput etotal + +fix_modify myhug energy yes + +# Define output + +variable dele equal f_myhug[1] # energy delta [temperature] +variable us equal f_myhug[2] # shock velocity [distance/time] +variable up equal f_myhug[3] # particle velocity [distance/time] +variable pzz equal pzz # axial stress +variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress +variable time equal dt*step + +thermo 1000 +thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up + +fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (no drag)' + +#dump id all atom 500 dump.hugoniostat + +#dump 2 all image 500 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 500 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.74754 + ghost atom cutoff = 1.74754 + binsize = 0.873769, bins = 8 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes +Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up + 0 0.01 0.014985 -6.3344257 -6.3194407 0.014347835 -0.00026463907 9.8684199 0 -0.0048551516 2.3786668 0.0041061135 + 1000 0.010586668 0.015864122 -2.1721826 -6.3380886 129.03334 58.456626 8.3141284 -4.1817701 0.93542408 23.507246 3.7366154 + 2000 0.3321368 0.49770699 -5.584787 -6.0546694 12.097343 1.2026972 9.4615963 -0.96758935 -0.3571439 13.858218 0.5942385 + 3000 0.46981685 0.70402055 -3.9208474 -6.3911005 63.005989 22.559106 8.6828663 -3.1742737 -0.16958917 18.776521 2.2842567 + 4000 0.54866493 0.82217439 -4.1703408 -6.2427645 38.408608 4.9066022 8.6573289 -2.894598 -0.45434132 14.506935 1.8023166 + 5000 0.30625495 0.45892304 -4.7355785 -6.186448 35.000599 6.2097986 8.6658098 -1.9097925 -0.19603125 13.896448 1.7145489 + 6000 0.13938196 0.20886386 -4.303964 -5.7629121 50.370681 12.189231 8.3966581 -1.6678119 0.11451271 15.088809 2.2724852 + 7000 0.055349516 0.082941249 -5.2031342 -6.8043199 30.859256 6.5562297 8.6850282 -1.684127 0.020586458 13.152479 1.5971879 + 8000 0.027926794 0.0418483 -4.5281656 -5.4484008 48.145681 12.229919 8.4107051 -0.96208352 0.19922201 14.821877 2.2112219 + 9000 0.018195086 0.027265336 -4.9847444 -6.5712684 37.347655 8.7291385 8.5606968 -1.6137894 0.10912534 13.773573 1.8458438 + 10000 0.0082893467 0.012421586 -5.0130076 -6.6821423 36.46118 8.3386716 8.5689995 -1.6815563 0.1065388 13.651975 1.8180818 +Loop time of 2.01177 on 4 procs for 10000 steps with 1000 atoms + +Performance: 429472.539 tau/day, 4970.747 timesteps/s +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2437 | 1.2651 | 1.2843 | 1.7 | 62.89 +Neigh | 0.051696 | 0.052503 | 0.053247 | 0.3 | 2.61 +Comm | 0.24826 | 0.26724 | 0.28867 | 3.5 | 13.28 +Output | 0.00058603 | 0.00085759 | 0.0016623 | 0.0 | 0.04 +Modify | 0.37363 | 0.37671 | 0.38189 | 0.5 | 18.73 +Other | | 0.04935 | | | 2.45 + +Nlocal: 250 ave 260 max 240 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 927.5 ave 934 max 921 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 5048.5 ave 5203 max 4889 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 20194 +Ave neighs/atom = 20.194 +Neighbor list builds = 175 +Dangerous builds = 0 + +# Start Run #2 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cubic from restart + 1000 atoms + +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes +timestep 0.001 +reset_timestep 0 + +# Pzz = 40.0, drag/damping term on + +fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0 + +# Specify reference state from paper, times 1000 atoms + +fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519 + +# Add fix energy to ouput etotal + +fix_modify myhug energy yes + +# Define output + +variable dele equal f_myhug[1] # energy delta [temperature] +variable us equal f_myhug[2] # shock velocity [distance/time] +variable up equal f_myhug[3] # particle velocity [distance/time] +variable pzz equal pzz # axial stress +variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress +variable time equal dt*step + +thermo 1000 +thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up + +fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (with drag)' + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.74754 + ghost atom cutoff = 1.74754 + binsize = 0.873769, bins = 8 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes +Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up + 0 0.01 0.014985 -6.3344257 -6.3194407 0.014347835 -0.00026463907 9.8684199 0 -0.0048551516 2.3786668 0.0041061135 + 1000 0.0063089138 0.0094539073 -5.9892326 -7.6448129 18.914956 7.5823222 9.2337797 -1.6650342 0.023426454 13.975434 0.92133642 + 2000 0.0068813683 0.01031173 -5.4566765 -7.9789037 37.064192 15.537213 8.9495783 -2.5325388 0.10234565 16.32485 1.5455517 + 3000 0.0072427316 0.010853233 -5.3662818 -7.9940958 39.906002 16.80569 8.9154322 -2.6386672 0.11821344 16.638326 1.6327015 + 4000 0.0070936522 0.010629838 -5.3626164 -8.0025859 40.007994 16.850321 8.9143648 -2.6505993 0.11869226 16.650416 1.6356859 + 5000 0.0074091958 0.01110268 -5.3628943 -8.0110325 39.998199 16.845204 8.9144816 -2.6592409 0.11846422 16.649379 1.6353872 + 6000 0.0077388573 0.011596678 -5.3629264 -8.0194804 39.995216 16.842807 8.9145056 -2.6681507 0.11826582 16.648964 1.635306 + 7000 0.0076023298 0.011392091 -5.3621083 -8.0277598 39.998343 16.839762 8.9144789 -2.6770435 0.11810824 16.649386 1.6353924 + 8000 0.007691692 0.011526001 -5.361706 -8.0360632 40.000701 16.839078 8.9144843 -2.6858833 0.11795313 16.649923 1.6354361 + 9000 0.0082153298 0.012310672 -5.3620899 -8.0446091 40.006134 16.845865 8.914544 -2.6948299 0.11785259 16.651566 1.6354969 + 10000 0.0088368792 0.013242063 -5.3625357 -8.0530825 39.989575 16.835079 8.914577 -2.7037888 0.1174907 16.648402 1.6351306 +Loop time of 1.80214 on 4 procs for 10000 steps with 1000 atoms + +Performance: 479429.980 tau/day, 5548.958 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1353 | 1.1591 | 1.1787 | 1.5 | 64.32 +Neigh | 0.0028975 | 0.0029137 | 0.0029218 | 0.0 | 0.16 +Comm | 0.20882 | 0.22752 | 0.25213 | 3.4 | 12.62 +Output | 0.00058103 | 0.0007953 | 0.0014329 | 0.0 | 0.04 +Modify | 0.36598 | 0.36908 | 0.37078 | 0.3 | 20.48 +Other | | 0.04277 | | | 2.37 + +Nlocal: 250 ave 258 max 239 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 829 ave 840 max 821 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 5250 ave 5360 max 5090 min +Histogram: 1 0 0 0 1 0 0 0 0 2 + +Total # of neighbors = 21000 +Ave neighs/atom = 21 +Neighbor list builds = 10 +Dangerous builds = 0 + +# Start Run #3 + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0.0465206 0.06579 0.06579) to (7.02455 9.93421 9.93421) + 1 by 2 by 2 MPI processor grid + restoring pair style lj/cubic from restart + 1000 atoms + +neighbor 0.2 bin +neigh_modify every 1 delay 0 check yes +timestep 0.001 +reset_timestep 0 + +# Pzz = 40.0, drag/damping term off, Nose-Hoover chains + +fix myhug all nphug temp 1.0 1.0 1.0 z 40.0 40.0 70.0 + +# Specify reference state from paper, times 1000 atoms + +fix_modify myhug e0 -6334.0 p0 0.0 v0 680.73519 + +# Add fix energy to ouput etotal + +fix_modify myhug energy yes + +# Define output + +variable dele equal f_myhug[1] # energy delta [temperature] +variable us equal f_myhug[2] # shock velocity [distance/time] +variable up equal f_myhug[3] # particle velocity [distance/time] +variable pzz equal pzz # axial stress +variable tau equal 0.5*(pzz-0.5*(pxx+pyy)) # shear stress +variable time equal dt*step + +thermo 1000 +thermo_style custom step temp ke epair etotal pzz v_tau lz f_myhug v_dele v_us v_up + +fix stress all print 10 "${time} ${pzz} ${tau} " screen no append stress_vs_t.dat title '#time pzz tau (Nose-Hoover chain)' + +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.74754 + ghost atom cutoff = 1.74754 + binsize = 0.873769, bins = 8 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cubic, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.809 | 3.086 Mbytes +Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up + 0 0.01 0.014985 -6.3344257 -6.3194407 0.014347835 -0.00026463907 9.8684199 0 -0.0048551516 2.3786668 0.0041061135 + 1000 0.0078345827 0.011740122 -5.501714 -6.3232649 35.616592 14.888101 8.9677603 -0.833291 0.093891974 16.160626 1.5002802 + 2000 0.019260469 0.028861813 -5.2936047 -6.2784351 41.771445 17.563018 8.895899 -1.0136922 0.11811779 16.853929 1.687161 + 3000 0.048111305 0.072094791 -5.3454082 -6.2447367 39.061491 16.137184 8.932261 -0.97142325 0.073850675 16.606004 1.6012602 + 4000 0.11854629 0.17764161 -5.2071426 -6.3210422 40.843054 16.426156 8.9202992 -1.2915412 0.017621345 16.874925 1.6476105 + 5000 0.13634167 0.204308 -5.2645153 -6.3135608 39.098316 15.628006 8.9407716 -1.2533534 -0.00067532215 16.688495 1.5948471 + 6000 0.14222646 0.21312635 -5.1774703 -6.3289809 40.888616 16.260775 8.9214855 -1.3646369 -0.0041713956 16.89472 1.6475159 + 7000 0.12683662 0.19006468 -5.2679846 -6.2838171 39.084233 15.633883 8.939337 -1.2058972 0.0057260888 16.672835 1.5957701 + 8000 0.14531516 0.21775476 -5.1737923 -6.3237483 40.861161 16.191124 8.9199968 -1.3677107 -0.0065481979 16.876021 1.6482339 + 9000 0.12123357 0.18166851 -5.2546748 -6.2570254 39.276123 15.677988 8.9363522 -1.1840191 0.0075191856 16.687414 1.6022039 + 10000 0.14771416 0.22134967 -5.1833988 -6.3104954 40.578265 16.080163 8.9245634 -1.3484463 -0.0098090911 16.857414 1.6386293 +Loop time of 1.8702 on 4 procs for 10000 steps with 1000 atoms + +Performance: 461983.152 tau/day, 5347.027 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1723 | 1.1812 | 1.1956 | 0.9 | 63.16 +Neigh | 0.028221 | 0.030409 | 0.035555 | 1.7 | 1.63 +Comm | 0.22963 | 0.24139 | 0.25155 | 1.6 | 12.91 +Output | 0.00055218 | 0.00077897 | 0.0014515 | 0.0 | 0.04 +Modify | 0.37165 | 0.37241 | 0.3732 | 0.1 | 19.91 +Other | | 0.04404 | | | 2.35 + +Nlocal: 250 ave 257 max 244 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Nghost: 832.25 ave 840 max 822 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 5144.25 ave 5282 max 4949 min +Histogram: 1 0 0 0 0 1 0 1 0 1 + +Total # of neighbors = 20577 +Ave neighs/atom = 20.577 +Neighbor list builds = 95 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/indent/log.5Oct16.indent.g++.1 b/examples/indent/log.27Nov18.indent.g++.1 similarity index 82% rename from examples/indent/log.5Oct16.indent.g++.1 rename to examples/indent/log.27Nov18.indent.g++.1 index 8c718d44b13d3d3ac6996edf91822f9759d4f08b..746f1322fb968dbde3bdb7090b33ce90b825b70c 100644 --- a/examples/indent/log.5Oct16.indent.g++.1 +++ b/examples/indent/log.27Nov18.indent.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d indenter simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.000351191 secs mass 1 1.0 mass 2 1.0 @@ -57,7 +59,7 @@ fix 5 all enforce2d thermo 1000 thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 250 dump.indent @@ -69,13 +71,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 30000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 17 15 1 -Memory usage per processor = 2.4697 Mbytes + binsize = 1.4, bins = 17 15 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.043 | 3.043 | 3.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 1000 0.11974254 -3.0876892 0 -2.9853378 -0.037059247 440.78771 @@ -108,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press Volume 28000 0.1183178 -3.0017823 0 -2.9006488 1.3477212 474.08453 29000 0.118332 -2.9855957 0 -2.88445 1.4002777 478.49231 30000 0.11691453 -2.9721091 0 -2.872175 1.6266108 479.0394 -Loop time of 2.36919 on 1 procs for 30000 steps with 420 atoms +Loop time of 2.58797 on 1 procs for 30000 steps with 420 atoms -Performance: 3282134.431 tau/day, 12662.556 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3004676.853 tau/day, 11592.117 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 75.23 -Neigh | 0.073035 | 0.073035 | 0.073035 | 0.0 | 3.08 -Comm | 0.023414 | 0.023414 | 0.023414 | 0.0 | 0.99 -Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.01 -Modify | 0.42744 | 0.42744 | 0.42744 | 0.0 | 18.04 -Other | | 0.06268 | | | 2.65 +Pair | 1.7803 | 1.7803 | 1.7803 | 0.0 | 68.79 +Neigh | 0.074505 | 0.074505 | 0.074505 | 0.0 | 2.88 +Comm | 0.038266 | 0.038266 | 0.038266 | 0.0 | 1.48 +Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 +Modify | 0.61562 | 0.61562 | 0.61562 | 0.0 | 23.79 +Other | | 0.07897 | | | 3.05 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -139,7 +146,7 @@ Dangerous builds = 0 unfix 4 run 30000 -Memory usage per processor = 2.46978 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.043 | 3.043 | 3.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11691453 -2.9721091 0 -2.872175 1.6267079 479.0108 31000 0.10925212 -3.0270482 0 -2.9336637 -0.33277278 488.93429 @@ -172,20 +179,20 @@ Step Temp E_pair E_mol TotEng Press Volume 58000 0.10703451 -3.04105 0 -2.949561 -0.2673909 482.03847 59000 0.11041464 -3.0439806 0 -2.9496023 -0.17616699 481.33957 60000 0.12014097 -3.05226 0 -2.949568 -0.21176633 481.15213 -Loop time of 2.11008 on 1 procs for 30000 steps with 420 atoms +Loop time of 2.20628 on 1 procs for 30000 steps with 420 atoms -Performance: 3685166.663 tau/day, 14217.464 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3524485.426 tau/day, 13597.552 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.7612 | 1.7612 | 1.7612 | 0.0 | 83.46 -Neigh | 0.072587 | 0.072587 | 0.072587 | 0.0 | 3.44 -Comm | 0.023835 | 0.023835 | 0.023835 | 0.0 | 1.13 -Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 -Modify | 0.19556 | 0.19556 | 0.19556 | 0.0 | 9.27 -Other | | 0.05669 | | | 2.69 +Pair | 1.7599 | 1.7599 | 1.7599 | 0.0 | 79.77 +Neigh | 0.074152 | 0.074152 | 0.074152 | 0.0 | 3.36 +Comm | 0.037216 | 0.037216 | 0.037216 | 0.0 | 1.69 +Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.02 +Modify | 0.25688 | 0.25688 | 0.25688 | 0.0 | 11.64 +Other | | 0.07779 | | | 3.53 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/indent/log.5Oct16.indent.g++.4 b/examples/indent/log.27Nov18.indent.g++.4 similarity index 82% rename from examples/indent/log.5Oct16.indent.g++.4 rename to examples/indent/log.27Nov18.indent.g++.4 index 3d96cf618575ee5f3e37c24e9be58c8acd10a2b4..1f0556475baccec237233fdd4c55d33e309ea70b 100644 --- a/examples/indent/log.5Oct16.indent.g++.4 +++ b/examples/indent/log.27Nov18.indent.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d indenter simulation dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.00031352 secs mass 1 1.0 mass 2 1.0 @@ -57,7 +59,7 @@ fix 5 all enforce2d thermo 1000 thermo_modify temp new -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 250 dump.indent @@ -69,13 +71,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 30000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 17 15 1 -Memory usage per processor = 2.47636 Mbytes + binsize = 1.4, bins = 17 15 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.047 | 3.047 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0.2 -3.1727576 0 -3.0018052 -1.436185 444.53333 1000 0.11573595 -3.0964873 0 -2.9975606 -0.20448672 441.83732 @@ -108,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press Volume 28000 0.11718062 -2.993818 0 -2.8936565 1.143781 478.94786 29000 0.10922042 -2.9873887 0 -2.8940313 1.6184815 473.13968 30000 0.11475456 -2.9749758 0 -2.876888 1.8682946 472.49357 -Loop time of 1.05783 on 4 procs for 30000 steps with 420 atoms +Loop time of 1.15893 on 4 procs for 30000 steps with 420 atoms -Performance: 7350928.409 tau/day, 28360.063 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 6709635.246 tau/day, 25885.938 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.40826 | 0.46628 | 0.5198 | 6.6 | 44.08 -Neigh | 0.017807 | 0.019817 | 0.021682 | 1.1 | 1.87 -Comm | 0.22255 | 0.26884 | 0.31893 | 8.2 | 25.41 -Output | 0.0005722 | 0.00060749 | 0.00070214 | 0.2 | 0.06 -Modify | 0.18744 | 0.19364 | 0.20341 | 1.5 | 18.31 -Other | | 0.1086 | | | 10.27 +Pair | 0.39848 | 0.4603 | 0.53798 | 8.6 | 39.72 +Neigh | 0.018286 | 0.020391 | 0.022765 | 1.4 | 1.76 +Comm | 0.18903 | 0.27493 | 0.34712 | 13.2 | 23.72 +Output | 0.00055623 | 0.00077116 | 0.0014129 | 0.0 | 0.07 +Modify | 0.28166 | 0.29302 | 0.30362 | 1.5 | 25.28 +Other | | 0.1095 | | | 9.45 Nlocal: 105 ave 115 max 90 min Histogram: 1 0 0 0 1 0 0 0 0 2 @@ -139,7 +146,7 @@ Dangerous builds = 0 unfix 4 run 30000 -Memory usage per processor = 2.47641 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.048 | 3.048 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 0.11475456 -2.9749758 0 -2.876888 1.8675667 472.67773 31000 0.11574891 -3.0442299 0 -2.9452921 -0.72600606 489.16618 @@ -172,20 +179,20 @@ Step Temp E_pair E_mol TotEng Press Volume 58000 0.11858604 -3.0812503 0 -2.9798874 -0.17502776 463.2168 59000 0.11344551 -3.0768536 0 -2.9798847 -0.32382437 465.29204 60000 0.11637998 -3.0793607 0 -2.9798836 -0.45942931 466.04868 -Loop time of 0.87344 on 4 procs for 30000 steps with 420 atoms +Loop time of 0.903556 on 4 procs for 30000 steps with 420 atoms -Performance: 8902734.020 tau/day, 34346.968 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 8605992.311 tau/day, 33202.131 timesteps/s +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.38824 | 0.45201 | 0.49914 | 6.9 | 51.75 -Neigh | 0.0175 | 0.020234 | 0.022472 | 1.5 | 2.32 -Comm | 0.21322 | 0.26426 | 0.33067 | 10.0 | 30.25 -Output | 0.00049305 | 0.00051773 | 0.00058699 | 0.2 | 0.06 -Modify | 0.04793 | 0.053404 | 0.05745 | 1.8 | 6.11 -Other | | 0.08302 | | | 9.50 +Pair | 0.3899 | 0.45567 | 0.53041 | 8.7 | 50.43 +Neigh | 0.017401 | 0.021048 | 0.024747 | 2.1 | 2.33 +Comm | 0.17915 | 0.26432 | 0.34168 | 13.8 | 29.25 +Output | 0.00051928 | 0.00093985 | 0.0021935 | 0.0 | 0.10 +Modify | 0.067609 | 0.075224 | 0.08228 | 2.4 | 8.33 +Other | | 0.08635 | | | 9.56 Nlocal: 105 ave 112 max 98 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -198,4 +205,4 @@ Total # of neighbors = 3569 Ave neighs/atom = 8.49762 Neighbor list builds = 634 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/indent/log.5Oct16.indent.min.g++.1 b/examples/indent/log.27Nov18.indent.min.g++.1 similarity index 77% rename from examples/indent/log.5Oct16.indent.min.g++.1 rename to examples/indent/log.27Nov18.indent.min.g++.1 index e988892da19ca152f431995707000e93a74e911c..ce5b0b1b618b27c2b1b2d6a910506217a84eed6c 100644 --- a/examples/indent/log.5Oct16.indent.min.g++.1 +++ b/examples/indent/log.27Nov18.indent.min.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d indenter simulation with minimization instead of dynamics dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.000453234 secs mass * 1.0 @@ -57,24 +59,29 @@ thermo 10 #dump_modify 3 pad 4 minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 17 15 1 -Memory usage per processor = 3.5947 Mbytes + binsize = 1.4, bins = 17 15 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 -Loop time of 0.00874686 on 1 procs for 35 steps with 420 atoms +Loop time of 0.00889349 on 1 procs for 35 steps with 420 atoms -102.9% CPU use with 1 MPI tasks x no OpenMP threads +98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -88,12 +95,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0074182 | 0.0074182 | 0.0074182 | 0.0 | 84.81 -Neigh | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 4.87 -Comm | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.83 -Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.25 -Modify | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 1.27 -Other | | 0.0006967 | | | 7.96 +Pair | 0.0073352 | 0.0073352 | 0.0073352 | 0.0 | 82.48 +Neigh | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 4.46 +Comm | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 1.11 +Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.31 +Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 1.90 +Other | | 0.0008671 | | | 9.75 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -114,8 +121,8 @@ fix 4 all indent $k sphere 10 13.0 0 6.0 fix 4 all indent 4414.24643457407 sphere 10 13.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.5947 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574 40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534 @@ -127,9 +134,9 @@ Step Temp E_pair E_mol TotEng Press Volume 100 0 -3.1812307 0 -3.1805381 -0.15305004 434.96379 110 0 -3.1812588 0 -3.1805938 -0.12504604 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407116 432.50683 -Loop time of 0.02054 on 1 procs for 76 steps with 420 atoms +Loop time of 0.0211506 on 1 procs for 76 steps with 420 atoms -97.4% CPU use with 1 MPI tasks x no OpenMP threads +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -143,12 +150,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.015534 | 0.015534 | 0.015534 | 0.0 | 75.63 -Neigh | 0.0021462 | 0.0021462 | 0.0021462 | 0.0 | 10.45 -Comm | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.93 -Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.31 -Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 4.65 -Other | | 0.001651 | | | 8.04 +Pair | 0.015347 | 0.015347 | 0.015347 | 0.0 | 72.56 +Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 9.96 +Comm | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 1.21 +Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.34 +Modify | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 6.55 +Other | | 0.001985 | | | 9.38 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -166,8 +173,8 @@ fix 4 all indent ${k1} sphere 10 12.5 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.5 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.5947 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -3.1812728 0 -0.21796953 -0.12362158 434.07977 120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832 @@ -179,9 +186,9 @@ Step Temp E_pair E_mol TotEng Press Volume 180 0 -3.1041304 0 -3.0969544 1.3751461 430.37017 190 0 -3.1043441 0 -3.0970791 1.392095 430.37017 193 0 -3.1043345 0 -3.0970891 1.3934777 430.37017 -Loop time of 0.0210519 on 1 procs for 82 steps with 420 atoms +Loop time of 0.0218823 on 1 procs for 82 steps with 420 atoms -104.5% CPU use with 1 MPI tasks x no OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -195,12 +202,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.01655 | 0.01655 | 0.01655 | 0.0 | 78.62 -Neigh | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 7.68 -Comm | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.77 -Output | 5.4359e-05 | 5.4359e-05 | 5.4359e-05 | 0.0 | 0.26 -Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 4.87 -Other | | 0.001646 | | | 7.82 +Pair | 0.016445 | 0.016445 | 0.016445 | 0.0 | 75.15 +Neigh | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 7.27 +Comm | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 1.14 +Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.33 +Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 6.74 +Other | | 0.002051 | | | 9.37 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -218,8 +225,8 @@ fix 4 all indent ${k1} sphere 10 12.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.5947 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -3.1043345 0 2.0111862 1.3910056 431.13503 200 0 -2.5918177 0 -1.931934 5.51119 430.91952 @@ -235,9 +242,9 @@ Step Temp E_pair E_mol TotEng Press Volume 300 0 -3.1107855 0 -3.1043751 1.0663324 470.76888 310 0 -3.1124671 0 -3.1059633 1.0375877 473.02275 316 0 -3.1126981 0 -3.1061297 1.0266662 473.02275 -Loop time of 0.0372601 on 1 procs for 123 steps with 420 atoms +Loop time of 0.0387044 on 1 procs for 123 steps with 420 atoms -99.3% CPU use with 1 MPI tasks x no OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -251,12 +258,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.028822 | 0.028822 | 0.028822 | 0.0 | 77.35 -Neigh | 0.0035007 | 0.0035007 | 0.0035007 | 0.0 | 9.40 -Comm | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.85 -Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.22 -Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 4.78 -Other | | 0.002757 | | | 7.40 +Pair | 0.028596 | 0.028596 | 0.028596 | 0.0 | 73.88 +Neigh | 0.0035679 | 0.0035679 | 0.0035679 | 0.0 | 9.22 +Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 1.22 +Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.29 +Modify | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 6.60 +Other | | 0.003402 | | | 8.79 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -274,8 +281,8 @@ fix 4 all indent ${k1} sphere 10 11.4 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.4 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.5947 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 316 0 -3.1126981 0 5.3552772 1.0307152 471.16452 320 0 -2.7131804 0 0.70918694 3.910187 471.16482 @@ -294,9 +301,9 @@ Step Temp E_pair E_mol TotEng Press Volume 450 0 -3.0420658 0 -3.0294992 1.6461313 493.96169 460 0 -3.0443144 0 -3.0312966 1.6701433 493.56812 465 0 -3.0444584 0 -3.0313908 1.6713796 493.56812 -Loop time of 0.0447221 on 1 procs for 149 steps with 420 atoms +Loop time of 0.046638 on 1 procs for 149 steps with 420 atoms -96.1% CPU use with 1 MPI tasks x no OpenMP threads +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -310,12 +317,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.034669 | 0.034669 | 0.034669 | 0.0 | 77.52 -Neigh | 0.0041096 | 0.0041096 | 0.0041096 | 0.0 | 9.19 -Comm | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.87 -Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.24 -Modify | 0.0021372 | 0.0021372 | 0.0021372 | 0.0 | 4.78 -Other | | 0.00331 | | | 7.40 +Pair | 0.034523 | 0.034523 | 0.034523 | 0.0 | 74.02 +Neigh | 0.0042307 | 0.0042307 | 0.0042307 | 0.0 | 9.07 +Comm | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 1.22 +Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.30 +Modify | 0.0030701 | 0.0030701 | 0.0030701 | 0.0 | 6.58 +Other | | 0.004109 | | | 8.81 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -333,8 +340,8 @@ fix 4 all indent ${k1} sphere 10 11.2 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.2 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.59478 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.168 | 4.168 | 4.168 Mbytes Step Temp E_pair E_mol TotEng Press Volume 465 0 -3.0444584 0 -2.5580192 1.6715946 493.50462 470 0 -2.9426683 0 -2.8814986 2.6421083 493.54443 @@ -357,9 +364,9 @@ Step Temp E_pair E_mol TotEng Press Volume 640 0 -3.0778611 0 -3.0710808 1.1946248 520.31492 650 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 651 0 -3.0781525 0 -3.0715363 1.2031624 520.31492 -Loop time of 0.055048 on 1 procs for 186 steps with 420 atoms +Loop time of 0.0571101 on 1 procs for 186 steps with 420 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -373,12 +380,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.042811 | 0.042811 | 0.042811 | 0.0 | 77.77 -Neigh | 0.0048847 | 0.0048847 | 0.0048847 | 0.0 | 8.87 -Comm | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.90 -Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.24 -Modify | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 4.87 -Other | | 0.004047 | | | 7.35 +Pair | 0.042337 | 0.042337 | 0.042337 | 0.0 | 74.13 +Neigh | 0.0050063 | 0.0050063 | 0.0050063 | 0.0 | 8.77 +Comm | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 1.25 +Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.30 +Modify | 0.0038519 | 0.0038519 | 0.0038519 | 0.0 | 6.74 +Other | | 0.005029 | | | 8.81 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -396,8 +403,8 @@ fix 4 all indent ${k1} sphere 10 11.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.59487 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.169 | 4.169 | 4.169 Mbytes Step Temp E_pair E_mol TotEng Press Volume 651 0 -3.0781525 0 -2.6488207 1.2032064 520.29591 660 0 -3.0085949 0 -2.9796645 1.9715308 520.26872 @@ -415,9 +422,9 @@ Step Temp E_pair E_mol TotEng Press Volume 780 0 -3.065994 0 -3.0566273 1.931796 521.52157 790 0 -3.0675084 0 -3.0577936 1.9283059 520.99202 799 0 -3.0677005 0 -3.057959 1.9288603 520.99202 -Loop time of 0.043978 on 1 procs for 148 steps with 420 atoms +Loop time of 0.0457094 on 1 procs for 148 steps with 420 atoms -100.0% CPU use with 1 MPI tasks x no OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -431,12 +438,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.034369 | 0.034369 | 0.034369 | 0.0 | 78.15 -Neigh | 0.0036526 | 0.0036526 | 0.0036526 | 0.0 | 8.31 -Comm | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.89 -Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.21 -Modify | 0.0021935 | 0.0021935 | 0.0021935 | 0.0 | 4.99 -Other | | 0.00328 | | | 7.46 +Pair | 0.03413 | 0.03413 | 0.03413 | 0.0 | 74.67 +Neigh | 0.0037162 | 0.0037162 | 0.0037162 | 0.0 | 8.13 +Comm | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 1.28 +Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.28 +Modify | 0.0031106 | 0.0031106 | 0.0031106 | 0.0 | 6.81 +Other | | 0.00404 | | | 8.84 Nlocal: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/indent/log.5Oct16.indent.min.g++.4 b/examples/indent/log.27Nov18.indent.min.g++.4 similarity index 76% rename from examples/indent/log.5Oct16.indent.min.g++.4 rename to examples/indent/log.27Nov18.indent.min.g++.4 index 4ea1a37d25bf64ee096178007cda7a80b2a99f5a..b0dca95501089968be0c41c7088dbbceef03ce26 100644 --- a/examples/indent/log.5Oct16.indent.min.g++.4 +++ b/examples/indent/log.27Nov18.indent.min.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d indenter simulation with minimization instead of dynamics dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.283174) to (22.6539 19.6189 0.283174) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 420 atoms + Time spent = 0.000312805 secs mass * 1.0 @@ -57,24 +59,29 @@ thermo 10 #dump_modify 3 pad 4 minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 17 15 1 -Memory usage per processor = 3.60136 Mbytes + binsize = 1.4, bins = 17 15 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 -3.1727576 0 -3.1727576 -1.5977027 444.53333 10 0 -3.1815908 0 -3.1815908 -1.1226904 440.57558 20 0 -3.1895471 0 -3.1895471 -0.86027602 436.93033 30 0 -3.1908366 0 -3.1908366 -0.72179223 436.93033 35 0 -3.1909386 0 -3.1909386 -0.69788745 433.53082 -Loop time of 0.00329685 on 4 procs for 35 steps with 420 atoms +Loop time of 0.00425965 on 4 procs for 35 steps with 420 atoms -75.8% CPU use with 4 MPI tasks x no OpenMP threads +91.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -88,12 +95,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0018942 | 0.0019329 | 0.0019758 | 0.1 | 58.63 -Neigh | 0.00011587 | 0.000121 | 0.00012612 | 0.0 | 3.67 -Comm | 0.00034523 | 0.00040966 | 0.00046587 | 0.3 | 12.43 -Output | 4.3869e-05 | 4.667e-05 | 5.2929e-05 | 0.1 | 1.42 -Modify | 2.4796e-05 | 3.7432e-05 | 5.0306e-05 | 0.2 | 1.14 -Other | | 0.0007492 | | | 22.73 +Pair | 0.0018404 | 0.0020409 | 0.002239 | 0.3 | 47.91 +Neigh | 0.00011182 | 0.00011867 | 0.00012565 | 0.0 | 2.79 +Comm | 0.00071144 | 0.0010059 | 0.0013125 | 0.7 | 23.62 +Output | 4.1723e-05 | 4.4882e-05 | 5.1022e-05 | 0.0 | 1.05 +Modify | 4.7445e-05 | 5.6326e-05 | 6.4611e-05 | 0.0 | 1.32 +Other | | 0.0009929 | | | 23.31 Nlocal: 105 ave 111 max 99 min Histogram: 1 1 0 0 0 0 0 0 1 1 @@ -114,8 +121,8 @@ fix 4 all indent $k sphere 10 13.0 0 6.0 fix 4 all indent 4414.24643457407 sphere 10 13.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.60136 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3.1909386 0 -2.174369 -0.6944516 435.67574 40 0 -3.1462704 0 -3.1261242 -0.20646557 435.67534 @@ -127,9 +134,9 @@ Step Temp E_pair E_mol TotEng Press Volume 100 0 -3.1812307 0 -3.1805381 -0.15305002 434.96379 110 0 -3.1812588 0 -3.1805938 -0.12504601 432.50683 111 0 -3.1812728 0 -3.1805961 -0.12407115 432.50683 -Loop time of 0.00908947 on 4 procs for 76 steps with 420 atoms +Loop time of 0.009408 on 4 procs for 76 steps with 420 atoms -96.2% CPU use with 4 MPI tasks x no OpenMP threads +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -143,12 +150,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0037253 | 0.0040306 | 0.0043435 | 0.5 | 44.34 -Neigh | 0.00058532 | 0.00061685 | 0.00064421 | 0.1 | 6.79 -Comm | 0.0012383 | 0.0015994 | 0.0019143 | 0.8 | 17.60 -Output | 0.00012493 | 0.0001325 | 0.00015235 | 0.1 | 1.46 -Modify | 0.00026274 | 0.00028539 | 0.00030255 | 0.1 | 3.14 -Other | | 0.002425 | | | 26.68 +Pair | 0.0035956 | 0.0040194 | 0.0043173 | 0.5 | 42.72 +Neigh | 0.00058937 | 0.00061256 | 0.00065064 | 0.0 | 6.51 +Comm | 0.0012782 | 0.0017276 | 0.0023015 | 1.0 | 18.36 +Output | 0.00012088 | 0.00013882 | 0.00018907 | 0.0 | 1.48 +Modify | 0.00037575 | 0.00040001 | 0.00041938 | 0.0 | 4.25 +Other | | 0.00251 | | | 26.68 Nlocal: 105 ave 111 max 99 min Histogram: 1 1 0 0 0 0 0 0 1 1 @@ -166,8 +173,8 @@ fix 4 all indent ${k1} sphere 10 12.5 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.5 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.60136 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -3.1812728 0 -0.21796955 -0.12362156 434.07977 120 0 -2.9592755 0 -2.8003562 1.9418398 434.0832 @@ -179,9 +186,9 @@ Step Temp E_pair E_mol TotEng Press Volume 180 0 -3.1041304 0 -3.0969544 1.3751455 430.37021 190 0 -3.1043441 0 -3.0970791 1.3920926 430.37021 193 0 -3.1043346 0 -3.0970891 1.3934753 430.37021 -Loop time of 0.00948715 on 4 procs for 82 steps with 420 atoms +Loop time of 0.00970888 on 4 procs for 82 steps with 420 atoms -100.1% CPU use with 4 MPI tasks x no OpenMP threads +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -195,12 +202,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0037739 | 0.0042151 | 0.0046482 | 0.6 | 44.43 -Neigh | 0.00041008 | 0.0004425 | 0.00048161 | 0.1 | 4.66 -Comm | 0.0013449 | 0.0018466 | 0.0023468 | 1.1 | 19.46 -Output | 0.00012422 | 0.00013196 | 0.00015044 | 0.1 | 1.39 -Modify | 0.00026131 | 0.00028855 | 0.00030518 | 0.1 | 3.04 -Other | | 0.002563 | | | 27.01 +Pair | 0.0038064 | 0.0043663 | 0.0049345 | 0.7 | 44.97 +Neigh | 0.00041938 | 0.00044787 | 0.00046825 | 0.0 | 4.61 +Comm | 0.0012298 | 0.0018778 | 0.0025084 | 1.2 | 19.34 +Output | 0.00010872 | 0.00013095 | 0.00019455 | 0.0 | 1.35 +Modify | 0.0003829 | 0.00042218 | 0.00045204 | 0.0 | 4.35 +Other | | 0.002464 | | | 25.38 Nlocal: 105 ave 112 max 98 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -218,8 +225,8 @@ fix 4 all indent ${k1} sphere 10 12.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 12.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.60136 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.172 Mbytes Step Temp E_pair E_mol TotEng Press Volume 193 0 -3.1043346 0 2.0111873 1.3910032 431.13505 200 0 -2.5918062 0 -1.93191 5.511262 430.91953 @@ -235,9 +242,9 @@ Step Temp E_pair E_mol TotEng Press Volume 300 0 -3.1109522 0 -3.1046995 1.064904 470.50807 310 0 -3.1123989 0 -3.105985 1.0430839 470.40952 313 0 -3.1125022 0 -3.1060453 1.0390872 470.40952 -Loop time of 0.016437 on 4 procs for 120 steps with 420 atoms +Loop time of 0.0169249 on 4 procs for 120 steps with 420 atoms -95.8% CPU use with 4 MPI tasks x no OpenMP threads +95.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -251,12 +258,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0060949 | 0.0071945 | 0.008219 | 1.2 | 43.77 -Neigh | 0.00081253 | 0.00092614 | 0.0010352 | 0.3 | 5.63 -Comm | 0.0022275 | 0.0035025 | 0.0047491 | 2.1 | 21.31 -Output | 0.00018907 | 0.00019854 | 0.00022316 | 0.1 | 1.21 -Modify | 0.00045967 | 0.00049853 | 0.0005331 | 0.1 | 3.03 -Other | | 0.004117 | | | 25.05 +Pair | 0.0061595 | 0.0073055 | 0.0083787 | 1.2 | 43.16 +Neigh | 0.00085759 | 0.00095439 | 0.0010619 | 0.0 | 5.64 +Comm | 0.0020378 | 0.0032984 | 0.0046635 | 2.1 | 19.49 +Output | 0.00016832 | 0.00020832 | 0.00032616 | 0.0 | 1.23 +Modify | 0.0006628 | 0.00078654 | 0.00090957 | 0.0 | 4.65 +Other | | 0.004372 | | | 25.83 Nlocal: 105 ave 123 max 90 min Histogram: 2 0 0 0 0 0 0 0 1 1 @@ -274,8 +281,8 @@ fix 4 all indent ${k1} sphere 10 11.4 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.4 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.60136 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.172 | 4.173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 313 0 -3.1125022 0 5.3341053 1.0377311 471.02427 320 0 -2.402824 0 -0.86170235 6.1550233 471.02943 @@ -289,9 +296,9 @@ Step Temp E_pair E_mol TotEng Press Volume 400 0 -3.0098108 0 -2.9963408 2.0798685 490.87751 410 0 -3.0142937 0 -3.0017605 2.0015139 491.52711 417 0 -3.0148998 0 -3.0024932 1.9909706 492.48053 -Loop time of 0.0132418 on 4 procs for 104 steps with 420 atoms +Loop time of 0.0135124 on 4 procs for 104 steps with 420 atoms -94.4% CPU use with 4 MPI tasks x no OpenMP threads +90.7% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -305,12 +312,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0043645 | 0.0054896 | 0.0065427 | 1.4 | 41.46 -Neigh | 0.00071716 | 0.00088716 | 0.0010509 | 0.5 | 6.70 -Comm | 0.0017078 | 0.0030243 | 0.0044179 | 2.3 | 22.84 -Output | 0.00015879 | 0.00016719 | 0.00018978 | 0.1 | 1.26 -Modify | 0.00033998 | 0.00038028 | 0.00042176 | 0.2 | 2.87 -Other | | 0.003293 | | | 24.87 +Pair | 0.0043001 | 0.0056325 | 0.0068884 | 1.5 | 41.68 +Neigh | 0.0007472 | 0.00091684 | 0.0010941 | 0.0 | 6.79 +Comm | 0.0015268 | 0.0030602 | 0.0046747 | 2.4 | 22.65 +Output | 0.00014591 | 0.00017387 | 0.00025606 | 0.0 | 1.29 +Modify | 0.00047064 | 0.00054699 | 0.00062537 | 0.0 | 4.05 +Other | | 0.003182 | | | 23.55 Nlocal: 105 ave 121 max 89 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -328,8 +335,8 @@ fix 4 all indent ${k1} sphere 10 11.2 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.2 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.60141 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.173 | 4.173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 417 0 -3.0148998 0 -2.4816986 1.9918498 492.26314 420 0 -2.9209943 0 -2.7871779 2.8201475 492.26417 @@ -352,9 +359,9 @@ Step Temp E_pair E_mol TotEng Press Volume 590 0 -3.114722 0 -3.1095528 0.90665975 515.99746 600 0 -3.1149189 0 -3.1096744 0.88783587 515.99746 605 0 -3.1149612 0 -3.1097106 0.88187936 515.99746 -Loop time of 0.0257494 on 4 procs for 188 steps with 420 atoms +Loop time of 0.0262601 on 4 procs for 188 steps with 420 atoms -98.0% CPU use with 4 MPI tasks x no OpenMP threads +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -368,12 +375,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0080748 | 0.010793 | 0.013608 | 2.6 | 41.91 -Neigh | 0.000983 | 0.0012598 | 0.0015397 | 0.8 | 4.89 -Comm | 0.003365 | 0.0064785 | 0.0095432 | 3.8 | 25.16 -Output | 0.0002985 | 0.00031477 | 0.00035667 | 0.1 | 1.22 -Modify | 0.00062346 | 0.0007531 | 0.00086522 | 0.4 | 2.92 -Other | | 0.00615 | | | 23.89 +Pair | 0.0080013 | 0.010975 | 0.013789 | 2.6 | 41.79 +Neigh | 0.001025 | 0.001315 | 0.0016329 | 0.8 | 5.01 +Comm | 0.0033126 | 0.0065627 | 0.010028 | 3.9 | 24.99 +Output | 0.00025845 | 0.00032175 | 0.00050783 | 0.0 | 1.23 +Modify | 0.00088954 | 0.0010915 | 0.0012805 | 0.6 | 4.16 +Other | | 0.005994 | | | 22.83 Nlocal: 105 ave 125 max 84 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -391,8 +398,8 @@ fix 4 all indent ${k1} sphere 10 11.0 0 6.0 fix 4 all indent 882.849286914813 sphere 10 11.0 0 6.0 fix_modify 4 energy yes minimize 1.0e-6 1.0e-6 1000 1000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) -Memory usage per processor = 3.60141 Mbytes +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 4.172 | 4.173 | 4.173 Mbytes Step Temp E_pair E_mol TotEng Press Volume 605 0 -3.1149612 0 -2.7562264 0.88153856 516.19694 610 0 -3.0480145 0 -3.0046036 1.5377628 516.18952 @@ -408,9 +415,9 @@ Step Temp E_pair E_mol TotEng Press Volume 710 0 -3.0738836 0 -3.0635305 1.6674853 516.40455 720 0 -3.0744809 0 -3.0640016 1.6430059 516.40455 729 0 -3.074692 0 -3.0641622 1.6351234 517.12194 -Loop time of 0.017405 on 4 procs for 124 steps with 420 atoms +Loop time of 0.0187363 on 4 procs for 124 steps with 420 atoms -97.7% CPU use with 4 MPI tasks x no OpenMP threads +94.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero @@ -424,12 +431,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0049167 | 0.0073144 | 0.0095913 | 2.7 | 42.02 -Neigh | 0.00037408 | 0.00051659 | 0.00065827 | 0.6 | 2.97 -Comm | 0.0021894 | 0.0047411 | 0.0072858 | 3.6 | 27.24 -Output | 0.00018907 | 0.0001967 | 0.00021863 | 0.1 | 1.13 -Modify | 0.00040865 | 0.00051677 | 0.00060606 | 0.4 | 2.97 -Other | | 0.004119 | | | 23.67 +Pair | 0.0051301 | 0.0074221 | 0.0098505 | 2.6 | 39.61 +Neigh | 0.00038052 | 0.00054228 | 0.00068402 | 0.0 | 2.89 +Comm | 0.0018504 | 0.004572 | 0.007129 | 3.8 | 24.40 +Output | 0.00017834 | 0.00021213 | 0.00030828 | 0.0 | 1.13 +Modify | 0.00057554 | 0.00075471 | 0.00091839 | 0.0 | 4.03 +Other | | 0.005233 | | | 27.93 Nlocal: 105 ave 131 max 78 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/meam/Ni.meam b/examples/meam/Ni.meam deleted file mode 100644 index 7fd8d19f525219af70eb3d48faf794f88ef3e93e..0000000000000000000000000000000000000000 --- a/examples/meam/Ni.meam +++ /dev/null @@ -1,3 +0,0 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown -rc = 4.0 -delr = 0.1 diff --git a/examples/meam/Ni.meam b/examples/meam/Ni.meam new file mode 120000 index 0000000000000000000000000000000000000000..5283388f64feb9dc53ad18321863d887f1ed1b52 --- /dev/null +++ b/examples/meam/Ni.meam @@ -0,0 +1 @@ +../../potentials/Ni.meam \ No newline at end of file diff --git a/examples/meam/SiC.meam b/examples/meam/SiC.meam deleted file mode 100644 index d07903c52a258567a5f4f254ba99797c718f5476..0000000000000000000000000000000000000000 --- a/examples/meam/SiC.meam +++ /dev/null @@ -1,12 +0,0 @@ -# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown -lattce(1,2) = 'dia' -Ec(1,2) = 6.4325 -alpha(1,2) = 4.37 -re(1,2) = 1.8878 -rho0(2) = 2.25 -rc = 4.0 -delr = 0.1 -Cmax(1,2,1) = 4.0 -Cmax(1,2,2) = 4.0 -Cmax(2,2,1) = 4.0 -Cmax(1,1,2) = 4.0 diff --git a/examples/meam/SiC.meam b/examples/meam/SiC.meam new file mode 120000 index 0000000000000000000000000000000000000000..288d5d043356e74a9334743f8a24b162458af742 --- /dev/null +++ b/examples/meam/SiC.meam @@ -0,0 +1 @@ +../../potentials/SiC.meam \ No newline at end of file diff --git a/examples/meam/library.meam b/examples/meam/library.meam deleted file mode 100644 index 38a52bed0a6ba06009429705ddcbc56a4b981133..0000000000000000000000000000000000000000 --- a/examples/meam/library.meam +++ /dev/null @@ -1,178 +0,0 @@ -# DATE: 2012-06-29 DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992) -# meam data from vax files fcc,bcc,dia 11/4/92 -# elt lat z ielement atwt -# alpha b0 b1 b2 b3 alat esub asub -# t0 t1 t2 t3 rozero ibar - -'AlS' 'fcc' 12. 13 26.9815 -4.64 2.04 3.00 6.0 1.50 4.05 3.353 1.07 -1.0 +4.50 -2.30 8.01 1.0 -5 -'SiS' 'dia' 4. 14 28.086 -4.87 4.4 5.5 5.5 5.5 5.431 4.63 1. -1.0 2.05 4.47 -1.80 2.2 -5 -'MgS' 'hcp' 12. 12 24.305 -5.52 4.0 3.0 0.2 1.2 3.194 1.51 0.80 -1.0 10.04 9.49 -4.3 0.63 -5 -'CuS' 'fcc' 12. 29 63.54 -5.11 3.634 2.20 6 2.20 3.62 3.54 1.07 -1.0 4.91 2.49 2.95 1.10 -5 -'FeS' 'bcc' 8 26 55.847 -5.0270 3.500 2 1.00 1 2.851 4.28 0.5550 -1 -1.6 12.5 -1.40 1.0 -5 -'Sn5' 'dia' 4. 50 118. -5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00 -1.0 2.00 5.756 -0.30 1. 0 -'Sn' 'dia' 4. 50 118. -5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12 -1.0 3.0 5.707 +0.30 1. 0 -'Cu' 'fcc' 12. 29 63.54 -5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07 -1.0 3.13803254 2.49438711 2.95269237 1. 0 -'Ag' 'fcc' 12. 47 107.870 -5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06 -1.0 5.54097609 2.45015783 1.28843988 1. 0 -'Au' 'fcc' 12. 79 196.967 -6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04 -1.0 1.58956328 1.50776392 2.60609758 1. 0 -'Ni1' 'fcc' 12. 28 58.71 -4.99 2.45 2.20 6 2.20 3.52 4.45 1.10 -1.0 3.57 1.60 3.70 1.0 0 -'Ni2' 'fcc' 12. 28 58.71 -4.99 2.45 2.20 6 2.20 3.52 4.45 1.10 -1.0 3.57 1.60 3.70 1.0 3 -'Ni3' 'fcc' 12. 28 58.71 -4.99 2.45 1.50 6 1.50 3.52 4.45 1.10 -1.0 3.57 1.60 3.70 1.0 3 -'Ni4' 'fcc' 12. 28 58.71 -4.99 2.45 1.50 6 1.50 3.52 4.45 1.10 -1.0 3.57 1.60 3.70 1.0 0 -'Ni' 'fcc' 12. 28 58.71 -4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10 -1.0 1.692 4.987 3.683 1.0 1 -'Nix' 'fcc' 12. 28 58.71 -4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10 -1.0 0.00 0.000 3.683 1.0 1 -'Ni' 'fcc' 12. 28 58.71 -4.99 3.25 0.80 4 1.50 3.52 4.45 1.07 -1.0 -4.052 13.14 3.786 1.0 1 -'Pd' 'fcc' 12. 46 106.4 -6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01 -1.0 2.33573516 1.38343023 4.47989049 1. 0 -'Pt' 'fcc' 12. 78 195.09 -6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04 -1.0 2.73335406 -1.3759593 3.29322278 1. 0 -'Al' 'fcc' 12. 13 26.9815 -4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07 -1.0 -1.78 -2.21 8.01 0.6 0 -'Al' 'fcc' 12. 13 26.9815 -4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09 -1.0 -0.251 -3.450 8.298 0.6 1 -'Al' 'fcc' 12. 13 26.9815 -4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09 -1.0 -0.808 -2.614 8.298 0.6 1 -'Pb' 'fcc' 12. 82 207.19 -6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01 -1.0 2.74022352 3.06323991 1.2 1. 0 -'Rh' 'fcc' 12. 45 102.905 -6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05 -1.0 2.9900 4.60231784 4.8 1. 0 -'Ir' 'fcc' 12. 77 192.2 -6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05 -1.0 1.50000 8.09942666 4.8 1. 0 -'Li' 'bcc' 8. 3 6.939 -2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87 -1.0 0.26395017 0.44431129 -0.2 1. 0 -'Na' 'bcc' 8. 11 22.9898 -3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9 -1.0 3.55398839 0.68807569 -0.2 1. 0 -'K' 'bcc' 8. 19 39.102 -3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92 -1.0 5.09756981 0.69413264 -0.2 1. 0 -'V' 'bcc' 8. 23 50.942 -4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1 -1.0 4.20161301 4.09946561 -1 1. 0 -'Nb' 'bcc' 8. 41 92.906 -4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1 -1.0 3.75762849 3.82514598 -1 1. 0 -'Ta' 'bcc' 8. 73 180.948 -4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99 -1.0 6.08617812 3.35255804 -2.9 1. 0 -'Cr' 'bcc' 8. 24 51.996 -5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94 -1.0 -0.207535 12.2600006 -1.9 1. 0 -'Mo' 'bcc' 8. 42 95.94 -5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99 -1.0 3.47727181 9.48582009 -2.9 1. 0 -'W' 'bcc' 8. 74 183.85 -5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98 -1.0 3.16353338 8.24586928 -2.7 1. 0 -'WL' 'bcc' 8 74 183.85 -5.6831 6.54 1 1 1 3.1639 8.66 0.4 -1 -0.6 0.3 -8.7 1 3 -'Fe' 'bcc' 8. 26 55.847 -5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89 -1.0 5.13579244 4.12042448 -2.7 1. 0 -'Si' 'dia' 4. 14 28.086 -4.87 4.8 4.8 4.8 4.8 5.431 4.63 1. -1.0 3.30 5.105 -0.80 1. 1 -'Si97' 'dia' 4. 14 28.086 -4.87 4.4 5.5 5.5 5.5 5.431 4.63 1. -1.0 3.13 4.47 -1.80 2.05 0 -'Si92' 'dia' 4. 14 28.086 -4.87 4.4 5.5 5.5 5.5 5.431 4.63 1. -1.0 3.13 4.47 -1.80 2.35 0 -'Six' 'dia' 4 14 28.086 -4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0 -1.0 2.05 4.47 -1.8 2.05 0 -'Sixb' 'dia' 4 14 28.086 -4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0 -1.0 2.05 4.47 -1.8 2.5 0 -'Mg' 'hcp' 12. 12 24.305 -5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11 -1.0 8.00 04.1 -02.0 1.0 0 -'C' 'dia' 4. 6 12.0111 -4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000 -1.0 5.0 9.34 -1.00 2.25 1 -'C' 'dia' 4. 6 12.0111 -4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278 -1.0 15. 2.09 -6.00 2.5 1 -'C' 'dia' 4. 6 12.0111 -4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00 -1.0 10.5 1.54 -8.75 3.2 1 -'C' 'dia' 4. 6 12.0111 -4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00 -1.0 10.3 1.54 -8.80 2.5 1 -'C' 'dia' 4. 6 12.0111 -4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061 -1.0 15.0 1.74 -8.00 2.5 1 -'C' 'dia' 4. 6 12.0111 -4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00 -1.0 10.5 1.54 -8.75 3.2 1 -'h' 'dim' 1. 1 1.0079 -2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27 -1.0 0.19 0.00 0.00 20.00 0 -'h' 'dim' 1. 1 1.0079 -2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00 -1.0 -0.60 -0.80 -0.0 01.0 1 -'H' 'dim' 1. 1 1.0079 -2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50 -1.0 0.20 -0.10 0.0 0.5 0 -'H' 'dim' 1. 1 1.0079 -2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00 -1.0 -0.5 -1.00 0.0 0.15 1 -'H' 'dim' 1. 1 1.0079 -2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00 -1.0 -0.60 -0.80 -0.0 01.0 2 -'Hni' 'dim' 1. 1 1.0079 -2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50 -1.0 0.2 -0.1 0.0 0.5 0 -'Hni' 'dim' 1. 1 1.0079 -2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4 -1.0 0.2 6.0 0.0 22.8 0 -'Vac' 'fcc' 12. 1 1. -0 0 0.0 0 0.0 1E+08 0 1 -0 0 0 0 1. 0 -'zz' 'zzz' 99. 1 1. -0 0 0.0 0 0.0 0. 0. 0. -0 0 0 0 1. 0 - diff --git a/examples/meam/library.meam b/examples/meam/library.meam new file mode 120000 index 0000000000000000000000000000000000000000..86fb601d6b6e79d75db1db53b6528d33cac4f633 --- /dev/null +++ b/examples/meam/library.meam @@ -0,0 +1 @@ +../../potentials/library.meam \ No newline at end of file diff --git a/examples/meam/log.19May17.meam.g++.1 b/examples/meam/log.27Nov18.meam.g++.1 similarity index 80% rename from examples/meam/log.19May17.meam.g++.1 rename to examples/meam/log.27Nov18.meam.g++.1 index a98de97f8e9008f0c283090c9199579ecff88b83..502d91992344fc312e6baf7ea66cab11bfdf77b9 100644 --- a/examples/meam/log.19May17.meam.g++.1 +++ b/examples/meam/log.27Nov18.meam.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system @@ -14,6 +14,7 @@ read_data data.meam 128 atoms pair_style meam +WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) pair_coeff * * library.meam Si C SiC.meam Si C Reading potential file library.meam with DATE: 2012-06-29 Reading potential file SiC.meam with DATE: 2007-06-11 @@ -64,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press 80 2126.0903 -671.43755 0 -636.53557 -97475.831 90 2065.755 -670.4349 0 -636.52338 -95858.837 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.0864418 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0545483 on 1 procs for 100 steps with 128 atoms -Performance: 99.952 ns/day, 0.240 hours/ns, 1156.848 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 158.392 ns/day, 0.152 hours/ns, 1833.239 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.082592 | 0.082592 | 0.082592 | 0.0 | 95.55 -Neigh | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 3.25 -Comm | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.57 -Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.17 -Modify | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.29 -Other | | 0.0001497 | | | 0.17 +Pair | 0.050821 | 0.050821 | 0.050821 | 0.0 | 93.17 +Neigh | 0.0026484 | 0.0026484 | 0.0026484 | 0.0 | 4.86 +Comm | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 1.18 +Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.21 +Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.39 +Other | | 0.0001101 | | | 0.20 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/log.19May17.meam.g++.4 b/examples/meam/log.27Nov18.meam.g++.4 similarity index 80% rename from examples/meam/log.19May17.meam.g++.4 rename to examples/meam/log.27Nov18.meam.g++.4 index adc34d08aa82c92c8e6154da4214e012d0ba7a25..d02591e1221594bf84bb2c991e762bd51cbd9966 100644 --- a/examples/meam/log.19May17.meam.g++.4 +++ b/examples/meam/log.27Nov18.meam.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system @@ -14,6 +14,7 @@ read_data data.meam 128 atoms pair_style meam +WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) pair_coeff * * library.meam Si C SiC.meam Si C Reading potential file library.meam with DATE: 2012-06-29 Reading potential file SiC.meam with DATE: 2007-06-11 @@ -64,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press 80 2126.0903 -671.43755 0 -636.53557 -97475.831 90 2065.755 -670.4349 0 -636.52338 -95858.837 100 2051.4553 -670.20799 0 -636.53122 -107068.9 -Loop time of 0.0389078 on 4 procs for 100 steps with 128 atoms +Loop time of 0.023721 on 4 procs for 100 steps with 128 atoms -Performance: 222.063 ns/day, 0.108 hours/ns, 2570.177 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 364.234 ns/day, 0.066 hours/ns, 4215.667 timesteps/s +95.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.031958 | 0.033267 | 0.034691 | 0.6 | 85.50 -Neigh | 0.00079155 | 0.00086409 | 0.00098801 | 0.0 | 2.22 -Comm | 0.0025704 | 0.0041765 | 0.005573 | 1.9 | 10.73 -Output | 0.0002749 | 0.00029588 | 0.00033569 | 0.0 | 0.76 -Modify | 9.4891e-05 | 0.00010347 | 0.00011587 | 0.0 | 0.27 -Other | | 0.000201 | | | 0.52 +Pair | 0.019888 | 0.020242 | 0.020626 | 0.2 | 85.33 +Neigh | 0.00071859 | 0.00076133 | 0.00082922 | 0.0 | 3.21 +Comm | 0.0019681 | 0.0022618 | 0.002651 | 0.5 | 9.53 +Output | 0.00018048 | 0.0002225 | 0.00034213 | 0.0 | 0.94 +Modify | 8.2016e-05 | 8.6308e-05 | 9.203e-05 | 0.0 | 0.36 +Other | | 0.000147 | | | 0.62 Nlocal: 32 ave 36 max 30 min Histogram: 1 2 0 0 0 0 0 0 0 1 diff --git a/examples/meam/log.19May17.meam.shear.g++.1 b/examples/meam/log.27Nov18.meam.shear.g++.1 similarity index 60% rename from examples/meam/log.19May17.meam.shear.g++.1 rename to examples/meam/log.27Nov18.meam.shear.g++.1 index 77b9688455bcc0151e958ed4e9acd827239ebe36..8eab38bc707ada1464fec0886758f33971b8c52d 100644 --- a/examples/meam/log.19May17.meam.shear.g++.1 +++ b/examples/meam/log.27Nov18.meam.shear.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation @@ -17,8 +17,10 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.0007267 secs pair_style meam +WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 Reading potential file library.meam with DATE: 2012-06-29 Reading potential file Ni.meam with DATE: 2007-06-11 @@ -63,7 +65,7 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 @@ -91,20 +93,20 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -8149.7654 0 -8096.1353 10633.141 19684.382 75 304.80657 -8163.4557 0 -8108.9665 7045.457 19759.745 100 300 -8173.6884 0 -8120.0584 5952.521 19886.589 -Loop time of 1.58103 on 1 procs for 100 steps with 1912 atoms +Loop time of 0.894544 on 1 procs for 100 steps with 1912 atoms -Performance: 5.465 ns/day, 4.392 hours/ns, 63.250 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9.659 ns/day, 2.485 hours/ns, 111.789 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5561 | 1.5561 | 1.5561 | 0.0 | 98.42 -Neigh | 0.018544 | 0.018544 | 0.018544 | 0.0 | 1.17 -Comm | 0.0013864 | 0.0013864 | 0.0013864 | 0.0 | 0.09 -Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 -Modify | 0.0038245 | 0.0038245 | 0.0038245 | 0.0 | 0.24 -Other | | 0.001096 | | | 0.07 +Pair | 0.87012 | 0.87012 | 0.87012 | 0.0 | 97.27 +Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 2.01 +Comm | 0.0016143 | 0.0016143 | 0.0016143 | 0.0 | 0.18 +Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 +Modify | 0.0035381 | 0.0035381 | 0.0035381 | 0.0 | 0.40 +Other | | 0.001176 | | | 0.13 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -139,7 +141,7 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 @@ -156,52 +158,52 @@ Step Temp E_pair E_mol TotEng Press Volume 800 300 -8139.1821 0 -8103.4288 3628.3957 20509.519 900 305.03425 -8126.7734 0 -8090.4201 5316.2206 20638.992 1000 304.00321 -8112.1616 0 -8075.9311 7441.9638 20767.243 - 1100 304.14047 -8096.5041 0 -8060.2573 9646.6976 20888.167 - 1200 302.78457 -8080.5931 0 -8044.5079 11516.209 20995.917 - 1300 308.67054 -8061.6724 0 -8024.8857 11496.479 21130.013 - 1400 309.8301 -8046.27 0 -8009.3452 12926.835 21247.271 - 1500 300 -8035.0321 0 -7999.2788 15346.455 21370.637 - 1600 300 -8030.6657 0 -7994.9123 14802.869 21496.446 - 1700 300 -8024.5251 0 -7988.7718 13176.923 21611.262 - 1800 300 -8022.9963 0 -7987.243 10260.665 21741.956 - 1900 300 -8028.0522 0 -7992.2988 6955.1367 21867.765 - 2000 300 -8037.2708 0 -8001.5175 3520.3749 21987.467 - 2100 300 -8035.9945 0 -8000.2412 3237.6121 22109.611 - 2200 300 -8036.1882 0 -8000.4348 4295.1386 22223.205 - 2300 300 -8032.7689 0 -7997.0155 6231.2346 22355.121 - 2400 300 -8034.6621 0 -7998.9088 8585.3799 22468.716 - 2500 300 -8031.7774 0 -7996.0241 11627.871 22587.196 - 2600 300 -8024.032 0 -7988.2786 16254.69 22716.669 - 2700 308.64215 -8017.407 0 -7980.6237 18440.226 22835.149 - 2800 300 -8015.7348 0 -7979.9814 17601.716 22957.293 - 2900 305.82558 -8013.7448 0 -7977.2972 14123.494 23089.209 - 3000 300 -8011.0289 0 -7975.2755 9957.2884 23205.247 -Loop time of 51.9315 on 1 procs for 3000 steps with 1912 atoms - -Performance: 4.991 ns/day, 4.808 hours/ns, 57.768 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + 1100 304.14041 -8096.5041 0 -8060.2573 9646.6972 20888.167 + 1200 302.78454 -8080.5931 0 -8044.5079 11516.208 20995.917 + 1300 308.67064 -8061.6724 0 -8024.8857 11496.471 21130.013 + 1400 309.82994 -8046.27 0 -8009.3451 12926.819 21247.271 + 1500 300 -8035.0317 0 -7999.2784 15346.797 21370.637 + 1600 300 -8030.6636 0 -7994.9102 14803.43 21496.446 + 1700 300 -8024.4819 0 -7988.7286 13175.257 21611.262 + 1800 300 -8022.8531 0 -7987.0998 10315.63 21743.178 + 1900 300 -8028.4095 0 -7992.6561 6882.0635 21855.551 + 2000 300 -8036.9005 0 -8001.1472 3508.9237 21983.802 + 2100 300 -8037.8224 0 -8002.0691 2724.0594 22112.054 + 2200 306.93248 -8035.3297 0 -7998.7501 4400.6008 22228.091 + 2300 306.24125 -8036.748 0 -8000.2508 6075.0546 22352.678 + 2400 300 -8038.8534 0 -8003.1 8701.8498 22465.051 + 2500 308.34129 -8034.0796 0 -7997.3322 10977.68 22600.632 + 2600 299.70072 -8028.8815 0 -7993.1638 15468.97 22715.447 + 2700 298.78276 -8019.1655 0 -7983.5572 18076.132 22844.921 + 2800 305.57845 -8014.3542 0 -7977.936 17573.035 22962.179 + 2900 300 -8015.7677 0 -7980.0144 13461.463 23087.988 + 3000 300 -8010.5908 0 -7974.8375 9333.4855 23199.139 +Loop time of 29.4592 on 1 procs for 3000 steps with 1912 atoms + +Performance: 8.799 ns/day, 2.728 hours/ns, 101.836 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 50.918 | 50.918 | 50.918 | 0.0 | 98.05 -Neigh | 0.81033 | 0.81033 | 0.81033 | 0.0 | 1.56 -Comm | 0.047331 | 0.047331 | 0.047331 | 0.0 | 0.09 -Output | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.00 -Modify | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.23 -Other | | 0.03606 | | | 0.07 +Pair | 28.489 | 28.489 | 28.489 | 0.0 | 96.71 +Neigh | 0.77356 | 0.77356 | 0.77356 | 0.0 | 2.63 +Comm | 0.052517 | 0.052517 | 0.052517 | 0.0 | 0.18 +Output | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.00 +Modify | 0.10813 | 0.10813 | 0.10813 | 0.0 | 0.37 +Other | | 0.03525 | | | 0.12 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1672 ave 1672 max 1672 min +Nghost: 1668 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23557 ave 23557 max 23557 min +Neighs: 23391 ave 23391 max 23391 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 47114 ave 47114 max 47114 min +FullNghs: 46782 ave 46782 max 46782 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 47114 -Ave neighs/atom = 24.6412 -Neighbor list builds = 221 +Total # of neighbors = 46782 +Ave neighs/atom = 24.4676 +Neighbor list builds = 219 Dangerous builds = 0 -Total wall time: 0:00:53 +Total wall time: 0:00:30 diff --git a/examples/meam/log.19May17.meam.shear.g++.4 b/examples/meam/log.27Nov18.meam.shear.g++.4 similarity index 59% rename from examples/meam/log.19May17.meam.shear.g++.4 rename to examples/meam/log.27Nov18.meam.shear.g++.4 index 84cb94f4b92cfdca67411748c303c9983a7367ec..708e470925d56ff4eb7d06312ea91f42f692cf75 100644 --- a/examples/meam/log.19May17.meam.shear.g++.4 +++ b/examples/meam/log.27Nov18.meam.shear.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation @@ -17,8 +17,10 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.000408649 secs pair_style meam +WARNING: THE pair_style meam COMMAND IS OBSOLETE AND WILL BE REMOVED VERY SOON. PLEASE USE meam/c (src/MEAM/pair_meam.cpp:51) pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 Reading potential file library.meam with DATE: 2012-06-29 Reading potential file Ni.meam with DATE: 2007-06-11 @@ -63,7 +65,7 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 @@ -91,20 +93,20 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -8150.0685 0 -8096.4384 10317.407 19685.743 75 307.76021 -8164.6669 0 -8109.6496 6289.7138 19757.814 100 300 -8176.5141 0 -8122.884 4162.2559 19873.327 -Loop time of 0.482293 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.263516 on 4 procs for 100 steps with 1912 atoms -Performance: 17.914 ns/day, 1.340 hours/ns, 207.343 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 32.787 ns/day, 0.732 hours/ns, 379.483 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.44374 | 0.45604 | 0.46922 | 1.4 | 94.56 -Neigh | 0.0047338 | 0.0049097 | 0.0051899 | 0.2 | 1.02 -Comm | 0.0054841 | 0.019044 | 0.031472 | 6.9 | 3.95 -Output | 0.00012755 | 0.00013644 | 0.00015831 | 0.0 | 0.03 -Modify | 0.0011139 | 0.0011852 | 0.0012643 | 0.2 | 0.25 -Other | | 0.0009753 | | | 0.20 +Pair | 0.24401 | 0.2486 | 0.25128 | 0.6 | 94.34 +Neigh | 0.0046518 | 0.0047416 | 0.0048261 | 0.1 | 1.80 +Comm | 0.0054512 | 0.0082117 | 0.012793 | 3.1 | 3.12 +Output | 0.00010562 | 0.00013095 | 0.00019932 | 0.0 | 0.05 +Modify | 0.0010016 | 0.0010275 | 0.0010595 | 0.1 | 0.39 +Other | | 0.0008045 | | | 0.31 Nlocal: 478 ave 492 max 465 min Histogram: 2 0 0 0 0 0 0 0 1 1 @@ -139,7 +141,7 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 @@ -154,54 +156,54 @@ Step Temp E_pair E_mol TotEng Press Volume 600 304.23435 -8158.0946 0 -8121.8366 583.93595 20328.848 700 296.44479 -8149.7914 0 -8114.4618 1985.4155 20421.046 800 307.75738 -8139.1649 0 -8102.487 4319.078 20513.183 - 900 304.61422 -8126.9246 0 -8090.6214 6654.0963 20640.213 - 1000 300 -8113.8464 0 -8078.0931 7760.1239 20768.465 - 1100 300.17873 -8097.7469 0 -8061.9722 8438.126 20874.731 - 1200 306.01441 -8083.3367 0 -8046.8665 10835.586 20994.432 - 1300 300 -8067.022 0 -8031.2686 11216.067 21126.348 - 1400 300 -8053.223 0 -8017.4697 10570.206 21253.378 - 1500 300 -8043.4849 0 -8007.7315 11360.766 21375.523 - 1600 300 -8034.621 0 -7998.8676 11371.584 21498.889 - 1700 300 -8028.6783 0 -7992.925 9596.524 21613.705 - 1800 300 -8033.0818 0 -7997.3285 8767.2651 21743.178 - 1900 303.18912 -8035.194 0 -7999.0606 8059.9558 21859.215 - 2000 300 -8025.0327 0 -7989.2794 9305.7521 21980.138 - 2100 300 -8041.4626 0 -8005.7092 6623.8789 22108.39 - 2200 300 -8040.3133 0 -8004.5599 7512.9368 22225.648 - 2300 300 -8055.6567 0 -8019.9033 8281.354 22344.128 - 2400 304.05922 -8050.289 0 -8014.0518 11964.826 22476.044 - 2500 305.75646 -8037.0481 0 -8000.6087 16594.032 22595.746 - 2600 307.71105 -8031.2253 0 -7994.5529 18381.745 22708.119 - 2700 307.397 -8026.5338 0 -7989.8988 13944.653 22829.042 - 2800 309.3455 -8020.2305 0 -7983.3634 7037.4046 22954.851 - 2900 301.2859 -8010.4731 0 -7974.5665 3843.8972 23072.109 - 3000 303.29908 -8000.0395 0 -7963.8929 364.90172 23207.69 -Loop time of 14.5278 on 4 procs for 3000 steps with 1912 atoms - -Performance: 17.842 ns/day, 1.345 hours/ns, 206.500 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + 900 304.61422 -8126.9246 0 -8090.6214 6654.0962 20640.213 + 1000 300 -8113.8464 0 -8078.0931 7760.1237 20768.465 + 1100 300.17873 -8097.7469 0 -8061.9722 8438.1259 20874.731 + 1200 306.01441 -8083.3367 0 -8046.8665 10835.588 20994.432 + 1300 300 -8067.022 0 -8031.2687 11216.061 21126.348 + 1400 300 -8053.223 0 -8017.4696 10570.211 21253.378 + 1500 300 -8043.4848 0 -8007.7314 11360.762 21375.523 + 1600 300 -8034.6201 0 -7998.8667 11371.282 21498.889 + 1700 300 -8028.6797 0 -7992.9263 9596.8454 21613.705 + 1800 300 -8033.0802 0 -7997.3268 8767.8176 21743.178 + 1900 303.23288 -8035.1821 0 -7999.0434 8065.2879 21859.215 + 2000 300 -8025.0795 0 -7989.3262 9321.8098 21980.138 + 2100 300 -8041.3621 0 -8005.6088 6674.2623 22108.39 + 2200 300 -8039.7261 0 -8003.9727 7548.8847 22225.648 + 2300 300 -8052.3497 0 -8016.5964 8936.4935 22352.678 + 2400 300 -8049.395 0 -8013.6416 12633.909 22476.044 + 2500 308.48099 -8039.9448 0 -8003.1807 16242.081 22593.303 + 2600 300 -8032.1953 0 -7996.442 18386.669 22722.776 + 2700 303.49413 -8027.6563 0 -7991.4865 14415.581 22829.042 + 2800 304.13476 -8017.3394 0 -7981.0933 7457.1076 22953.629 + 2900 300 -8010.3658 0 -7974.6124 2815.5155 23074.552 + 3000 309.49253 -7999.74 0 -7962.8553 756.7511 23210.132 +Loop time of 8.57528 on 4 procs for 3000 steps with 1912 atoms + +Performance: 30.226 ns/day, 0.794 hours/ns, 349.843 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 13.872 | 13.929 | 13.998 | 1.4 | 95.88 -Neigh | 0.20891 | 0.21114 | 0.21272 | 0.3 | 1.45 -Comm | 0.25364 | 0.32377 | 0.37706 | 8.9 | 2.23 -Output | 0.0011427 | 0.0012097 | 0.0013931 | 0.3 | 0.01 -Modify | 0.033687 | 0.033991 | 0.034694 | 0.2 | 0.23 -Other | | 0.02871 | | | 0.20 - -Nlocal: 478 ave 509 max 445 min +Pair | 8.0046 | 8.0451 | 8.1075 | 1.5 | 93.82 +Neigh | 0.20142 | 0.20699 | 0.21469 | 1.2 | 2.41 +Comm | 0.1972 | 0.2657 | 0.312 | 9.3 | 3.10 +Output | 0.00087762 | 0.0015897 | 0.0037148 | 3.1 | 0.02 +Modify | 0.030267 | 0.031624 | 0.032929 | 0.7 | 0.37 +Other | | 0.02427 | | | 0.28 + +Nlocal: 478 ave 507 max 447 min Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 804 ave 845 max 759 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 5827 ave 6177 max 5496 min -Histogram: 1 0 0 1 0 1 0 0 0 1 -FullNghs: 11654 ave 12330 max 11039 min -Histogram: 1 0 0 1 0 1 0 0 0 1 - -Total # of neighbors = 46616 -Ave neighs/atom = 24.3808 -Neighbor list builds = 223 +Nghost: 799.75 ave 842 max 763 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 5806.5 ave 6097 max 5507 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +FullNghs: 11613 ave 12159 max 11039 min +Histogram: 1 0 1 0 0 0 0 1 0 1 + +Total # of neighbors = 46452 +Ave neighs/atom = 24.295 +Neighbor list builds = 224 Dangerous builds = 0 -Total wall time: 0:00:15 +Total wall time: 0:00:08 diff --git a/examples/meam/log.19May17.meamc.g++.1 b/examples/meam/log.27Nov18.meamc.g++.1 similarity index 83% rename from examples/meam/log.19May17.meamc.g++.1 rename to examples/meam/log.27Nov18.meamc.g++.1 index 4aa1f7bcc32347e9f1be300b6fcc138580351373..2fcd24077b6ff9b8daac771a1a6f68d29efe7170 100644 --- a/examples/meam/log.19May17.meamc.g++.1 +++ b/examples/meam/log.27Nov18.meamc.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system @@ -64,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 80 2126.0903 -671.43755 0 -636.53557 -97475.832 90 2065.7549 -670.4349 0 -636.52338 -95858.836 100 2051.4553 -670.20799 0 -636.53122 -107068.89 -Loop time of 0.0778153 on 1 procs for 100 steps with 128 atoms +Loop time of 0.0780671 on 1 procs for 100 steps with 128 atoms -Performance: 111.032 ns/day, 0.216 hours/ns, 1285.094 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 110.674 ns/day, 0.217 hours/ns, 1280.950 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.073801 | 0.073801 | 0.073801 | 0.0 | 94.84 -Neigh | 0.0029731 | 0.0029731 | 0.0029731 | 0.0 | 3.82 -Comm | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.61 -Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.20 -Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.33 -Other | | 0.0001504 | | | 0.19 +Pair | 0.074199 | 0.074199 | 0.074199 | 0.0 | 95.05 +Neigh | 0.0026548 | 0.0026548 | 0.0026548 | 0.0 | 3.40 +Comm | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.87 +Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.27 +Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.27 +Other | | 0.0001111 | | | 0.14 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/meam/log.19May17.meamc.g++.4 b/examples/meam/log.27Nov18.meamc.g++.4 similarity index 83% rename from examples/meam/log.19May17.meamc.g++.4 rename to examples/meam/log.27Nov18.meamc.g++.4 index 3701fb80d86eecab6d88b67ac82bb81b599ef16b..b97f18b25c90f2d78b7f46981b5b728431b99c0f 100644 --- a/examples/meam/log.19May17.meamc.g++.4 +++ b/examples/meam/log.27Nov18.meamc.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Test of MEAM potential for SiC system @@ -64,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 80 2126.0903 -671.43755 0 -636.53557 -97475.832 90 2065.7549 -670.4349 0 -636.52338 -95858.836 100 2051.4553 -670.20799 0 -636.53122 -107068.89 -Loop time of 0.037066 on 4 procs for 100 steps with 128 atoms +Loop time of 0.0317811 on 4 procs for 100 steps with 128 atoms -Performance: 233.097 ns/day, 0.103 hours/ns, 2697.887 timesteps/s -97.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 271.859 ns/day, 0.088 hours/ns, 3146.521 timesteps/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.029985 | 0.031596 | 0.033021 | 0.8 | 85.24 -Neigh | 0.0007906 | 0.00085384 | 0.00088596 | 0.0 | 2.30 -Comm | 0.0025654 | 0.0040313 | 0.0057514 | 2.2 | 10.88 -Output | 0.00027013 | 0.00029153 | 0.00033426 | 0.0 | 0.79 -Modify | 9.5367e-05 | 0.00010639 | 0.00012016 | 0.0 | 0.29 -Other | | 0.0001866 | | | 0.50 +Pair | 0.027395 | 0.027726 | 0.028188 | 0.2 | 87.24 +Neigh | 0.00073433 | 0.00077397 | 0.00084281 | 0.0 | 2.44 +Comm | 0.0024559 | 0.0028514 | 0.003237 | 0.5 | 8.97 +Output | 0.00018358 | 0.00020361 | 0.00026178 | 0.0 | 0.64 +Modify | 8.44e-05 | 9.0241e-05 | 9.5129e-05 | 0.0 | 0.28 +Other | | 0.0001359 | | | 0.43 Nlocal: 32 ave 36 max 30 min Histogram: 1 2 0 0 0 0 0 0 0 1 diff --git a/examples/meam/log.19May17.meamc.shear.g++.1 b/examples/meam/log.27Nov18.meamc.shear.g++.1 similarity index 61% rename from examples/meam/log.19May17.meamc.shear.g++.1 rename to examples/meam/log.27Nov18.meamc.shear.g++.1 index 5eb06592d8b1da951a8cd990e200c3ddfa2ecc7d..4aff7d239992753712a796c03d63e39eed1fa8bf 100644 --- a/examples/meam/log.19May17.meamc.shear.g++.1 +++ b/examples/meam/log.27Nov18.meamc.shear.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation @@ -17,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.000667334 secs pair_style meam/c pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 @@ -63,7 +64,7 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 @@ -91,20 +92,20 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -8149.7654 0 -8096.1353 10633.139 19684.382 75 304.80657 -8163.4557 0 -8108.9665 7045.4555 19759.745 100 300 -8173.6884 0 -8120.0584 5952.5197 19886.589 -Loop time of 1.46986 on 1 procs for 100 steps with 1912 atoms +Loop time of 1.24344 on 1 procs for 100 steps with 1912 atoms -Performance: 5.878 ns/day, 4.083 hours/ns, 68.034 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 6.948 ns/day, 3.454 hours/ns, 80.422 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.445 | 1.445 | 1.445 | 0.0 | 98.31 -Neigh | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.26 -Comm | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.09 -Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 -Modify | 0.0038197 | 0.0038197 | 0.0038197 | 0.0 | 0.26 -Other | | 0.001095 | | | 0.07 +Pair | 1.2191 | 1.2191 | 1.2191 | 0.0 | 98.05 +Neigh | 0.017918 | 0.017918 | 0.017918 | 0.0 | 1.44 +Comm | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.13 +Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 +Modify | 0.0035257 | 0.0035257 | 0.0035257 | 0.0 | 0.28 +Other | | 0.001145 | | | 0.09 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -139,7 +140,7 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 @@ -155,53 +156,53 @@ Step Temp E_pair E_mol TotEng Press Volume 700 300 -8148.1314 0 -8112.3781 3507.1949 20435.297 800 300 -8139.1805 0 -8103.4272 3628.5908 20509.519 900 305.03217 -8126.7741 0 -8090.421 5313.7881 20638.992 - 1000 303.7648 -8112.1574 0 -8075.9554 7433.3181 20767.243 - 1100 302.39719 -8096.1399 0 -8060.1009 9681.7685 20888.167 - 1200 304.04919 -8080.7022 0 -8044.4663 11621.974 21011.532 - 1300 303.56395 -8062.0984 0 -8025.9203 11410.793 21125.127 - 1400 309.92338 -8046.0008 0 -8009.0648 12408.158 21246.05 - 1500 300 -8034.7094 0 -7998.956 14845.312 21363.308 - 1600 300 -8028.4585 0 -7992.7051 15120.908 21489.117 - 1700 308.23904 -8015.9618 0 -7979.2265 14714.73 21612.483 - 1800 300 -8013.5458 0 -7977.7924 11955.065 21737.07 - 1900 300 -8012.2984 0 -7976.545 6667.1353 21854.329 - 2000 300 -8025.6019 0 -7989.8485 2006.6545 21981.359 - 2100 300 -8027.6823 0 -7991.9289 16.47633 22109.611 - 2200 300 -8029.6905 0 -7993.9372 -603.98293 22224.427 - 2300 300 -8033.2663 0 -7997.513 -464.68645 22351.457 - 2400 300 -8040.6863 0 -8004.9329 -640.54641 22467.494 - 2500 300 -8037.0332 0 -8001.2799 1504.2444 22587.196 - 2600 300 -8036.0909 0 -8000.3375 4190.2052 22708.119 - 2700 308.97892 -8028.5269 0 -7991.7035 5755.7418 22832.706 - 2800 305.27189 -8023.8286 0 -7987.4469 2611.7551 22962.179 - 2900 301.94251 -8017.4523 0 -7981.4675 358.11928 23078.216 - 3000 305.67682 -8009.853 0 -7973.4231 -2345.487 23197.918 -Loop time of 48.351 on 1 procs for 3000 steps with 1912 atoms - -Performance: 5.361 ns/day, 4.477 hours/ns, 62.046 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + 1000 303.7648 -8112.1574 0 -8075.9554 7433.3182 20767.243 + 1100 302.39719 -8096.1399 0 -8060.1009 9681.7687 20888.167 + 1200 304.0492 -8080.7022 0 -8044.4663 11621.974 21011.532 + 1300 303.56399 -8062.0984 0 -8025.9203 11410.792 21125.127 + 1400 309.92342 -8046.0009 0 -8009.0649 12408.16 21246.05 + 1500 300 -8034.7095 0 -7998.9562 14845.279 21363.308 + 1600 300 -8028.4584 0 -7992.7051 15120.946 21489.117 + 1700 308.24098 -8015.9617 0 -7979.2262 14714.985 21612.483 + 1800 300 -8013.5445 0 -7977.7911 11955.097 21737.07 + 1900 300 -8012.2934 0 -7976.5401 6668.5401 21854.329 + 2000 300 -8025.5575 0 -7989.8041 1991.1401 21981.359 + 2100 300 -8027.6564 0 -7991.9031 15.137723 22109.611 + 2200 300 -8029.7898 0 -7994.0364 -583.82386 22225.648 + 2300 300 -8033.278 0 -7997.5247 -657.14777 22344.128 + 2400 300 -8040.6711 0 -8004.9178 -826.53135 22473.601 + 2500 300 -8037.7007 0 -8001.9473 547.23901 22594.524 + 2600 306.30094 -8036.6072 0 -8000.1029 2870.9529 22721.555 + 2700 309.00737 -8033.9906 0 -7997.1638 4440.4698 22832.706 + 2800 300 -8030.7816 0 -7995.0282 1519.7066 22956.072 + 2900 307.99687 -8026.5913 0 -7989.8849 -1143.0985 23089.209 + 3000 300 -8021.6011 0 -7985.8477 -4089.7884 23199.139 +Loop time of 40.4198 on 1 procs for 3000 steps with 1912 atoms + +Performance: 6.413 ns/day, 3.743 hours/ns, 74.221 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 47.356 | 47.356 | 47.356 | 0.0 | 97.94 -Neigh | 0.79977 | 0.79977 | 0.79977 | 0.0 | 1.65 -Comm | 0.043133 | 0.043133 | 0.043133 | 0.0 | 0.09 -Output | 0.0011899 | 0.0011899 | 0.0011899 | 0.0 | 0.00 -Modify | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.24 -Other | | 0.03404 | | | 0.07 +Pair | 39.44 | 39.44 | 39.44 | 0.0 | 97.58 +Neigh | 0.78059 | 0.78059 | 0.78059 | 0.0 | 1.93 +Comm | 0.0537 | 0.0537 | 0.0537 | 0.0 | 0.13 +Output | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.00 +Modify | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.27 +Other | | 0.03561 | | | 0.09 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1662 ave 1662 max 1662 min +Nghost: 1658 ave 1658 max 1658 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 23143 ave 23143 max 23143 min +Neighs: 23146 ave 23146 max 23146 min Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 46286 ave 46286 max 46286 min +FullNghs: 46292 ave 46292 max 46292 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 46286 -Ave neighs/atom = 24.2082 -Neighbor list builds = 220 +Total # of neighbors = 46292 +Ave neighs/atom = 24.2113 +Neighbor list builds = 222 Dangerous builds = 0 -Total wall time: 0:00:49 +Total wall time: 0:00:41 diff --git a/examples/meam/log.19May17.meamc.shear.g++.4 b/examples/meam/log.27Nov18.meamc.shear.g++.4 similarity index 61% rename from examples/meam/log.19May17.meamc.shear.g++.4 rename to examples/meam/log.27Nov18.meamc.shear.g++.4 index 136459a44adfed7f3b9e98c35f240f9c35736d43..702e13f55455a6acd7c1cd58b6794cee76ae2452 100644 --- a/examples/meam/log.19May17.meamc.shear.g++.4 +++ b/examples/meam/log.27Nov18.meamc.shear.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (19 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation @@ -17,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.000405788 secs pair_style meam/c pair_coeff * * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4 @@ -63,7 +64,7 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 @@ -91,20 +92,20 @@ Step Temp E_pair E_mol TotEng Press Volume 50 300 -8150.0685 0 -8096.4384 10317.406 19685.743 75 307.76021 -8164.6669 0 -8109.6496 6289.7123 19757.814 100 300 -8176.5141 0 -8122.884 4162.2548 19873.327 -Loop time of 0.435874 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.360204 on 4 procs for 100 steps with 1912 atoms -Performance: 19.822 ns/day, 1.211 hours/ns, 229.424 timesteps/s -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 23.986 ns/day, 1.001 hours/ns, 277.621 timesteps/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.4092 | 0.41563 | 0.42184 | 0.7 | 95.35 -Neigh | 0.0048575 | 0.004932 | 0.0049984 | 0.1 | 1.13 -Comm | 0.0069079 | 0.013151 | 0.019513 | 4.2 | 3.02 -Output | 0.00012398 | 0.00013405 | 0.00015688 | 0.0 | 0.03 -Modify | 0.0011275 | 0.0011509 | 0.0011735 | 0.1 | 0.26 -Other | | 0.0008795 | | | 0.20 +Pair | 0.33423 | 0.33889 | 0.34311 | 0.7 | 94.08 +Neigh | 0.0045969 | 0.004706 | 0.0048506 | 0.1 | 1.31 +Comm | 0.010211 | 0.014394 | 0.019267 | 3.4 | 4.00 +Output | 0.00011277 | 0.00017589 | 0.00036049 | 0.0 | 0.05 +Modify | 0.0010302 | 0.0010442 | 0.0010614 | 0.0 | 0.29 +Other | | 0.0009908 | | | 0.28 Nlocal: 478 ave 492 max 465 min Histogram: 2 0 0 0 0 0 0 0 1 1 @@ -139,7 +140,7 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:489) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 @@ -156,52 +157,52 @@ Step Temp E_pair E_mol TotEng Press Volume 800 307.88628 -8139.1709 0 -8102.4776 4311.4142 20513.183 900 303.37209 -8126.9382 0 -8090.7829 6712.7316 20640.213 1000 300 -8113.7973 0 -8078.044 7630.2594 20750.143 - 1100 300.07815 -8098.1383 0 -8062.3756 8423.7063 20879.616 + 1100 300.07815 -8098.1383 0 -8062.3756 8423.7061 20879.616 1200 300 -8083.3163 0 -8047.563 10772.917 21000.539 - 1300 300 -8066.6741 0 -8030.9208 10834.336 21128.791 - 1400 300 -8050.8799 0 -8015.1265 10842.382 21257.043 - 1500 300 -8040.3206 0 -8004.5673 11852.589 21362.087 - 1600 300 -8033.2471 0 -7997.4937 11298.745 21492.782 - 1700 300 -8030.6375 0 -7994.8842 10850.43 21610.04 - 1800 300 -8035.1631 0 -7999.4097 9985.6107 21734.628 - 1900 308.56562 -8040.1954 0 -8003.4213 9865.7107 21859.215 - 2000 300 -8030.1651 0 -7994.4117 11817.502 21980.138 - 2100 300 -8031.6147 0 -7995.8613 12791.357 22101.061 - 2200 300 -8033.7793 0 -7998.0259 13823.043 22234.198 - 2300 300 -8040.5964 0 -8004.8431 16204.549 22350.236 - 2400 309.42867 -8045.9414 0 -8009.0644 18506.386 22465.051 - 2500 300 -8054.2629 0 -8018.5095 20099.612 22593.303 - 2600 300 -8054.9562 0 -8019.2028 20036.318 22721.555 - 2700 300 -8051.4788 0 -8015.7254 16993.437 22844.921 - 2800 300 -8050.6908 0 -8014.9374 9048.5896 22964.622 - 2900 309.90783 -8044.3096 0 -8007.3754 5017.0198 23080.659 - 3000 300 -8035.8165 0 -8000.0632 2084.8999 23207.69 -Loop time of 13.4901 on 4 procs for 3000 steps with 1912 atoms - -Performance: 19.214 ns/day, 1.249 hours/ns, 222.386 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + 1300 300 -8066.6742 0 -8030.9208 10834.324 21128.791 + 1400 300 -8050.8799 0 -8015.1265 10842.369 21257.043 + 1500 300 -8040.3207 0 -8004.5673 11852.581 21362.087 + 1600 300 -8033.2463 0 -7997.493 11298.907 21492.782 + 1700 300 -8030.6375 0 -7994.8841 10850.25 21610.04 + 1800 300 -8035.1637 0 -7999.4104 9985.4993 21734.628 + 1900 308.60398 -8040.1957 0 -8003.417 9865.6907 21859.215 + 2000 300 -8030.1598 0 -7994.4064 11817.286 21980.138 + 2100 300 -8031.581 0 -7995.8276 12782.733 22101.061 + 2200 300 -8033.981 0 -7998.2276 13853.626 22220.762 + 2300 300 -8040.0125 0 -8004.2591 16329.98 22350.236 + 2400 308.4546 -8046.1468 0 -8009.3859 18839.675 22467.494 + 2500 300 -8051.022 0 -8015.2686 19977.441 22598.189 + 2600 300 -8049.9219 0 -8014.1686 20982.796 22720.333 + 2700 300 -8047.5121 0 -8011.7587 17432.464 22833.928 + 2800 300 -8047.4546 0 -8011.7013 10733.925 22967.065 + 2900 303.07072 -8039.2015 0 -8003.0822 6498.2787 23079.438 + 3000 300 -8033.2092 0 -7997.4558 2413.3858 23210.132 +Loop time of 11.5481 on 4 procs for 3000 steps with 1912 atoms + +Performance: 22.445 ns/day, 1.069 hours/ns, 259.782 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 12.851 | 12.919 | 12.945 | 1.1 | 95.76 -Neigh | 0.20449 | 0.20777 | 0.21169 | 0.6 | 1.54 -Comm | 0.27479 | 0.30264 | 0.36667 | 6.8 | 2.24 -Output | 0.0010171 | 0.0010971 | 0.0012388 | 0.3 | 0.01 -Modify | 0.033248 | 0.033878 | 0.034567 | 0.3 | 0.25 -Other | | 0.02594 | | | 0.19 - -Nlocal: 478 ave 506 max 450 min +Pair | 10.828 | 10.919 | 11.062 | 2.7 | 94.55 +Neigh | 0.19748 | 0.20277 | 0.20818 | 0.9 | 1.76 +Comm | 0.21506 | 0.36705 | 0.46467 | 15.6 | 3.18 +Output | 0.0008328 | 0.0015925 | 0.0038536 | 3.3 | 0.01 +Modify | 0.030773 | 0.031848 | 0.033535 | 0.6 | 0.28 +Other | | 0.02569 | | | 0.22 + +Nlocal: 478 ave 499 max 457 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 790.5 ave 822 max 751 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 5829.5 ave 6014 max 5672 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -FullNghs: 11659 ave 12027 max 11320 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 46636 -Ave neighs/atom = 24.3912 -Neighbor list builds = 220 +Nghost: 796.5 ave 832 max 755 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Neighs: 5807.25 ave 5840 max 5774 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +FullNghs: 11614.5 ave 11687 max 11558 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 46458 +Ave neighs/atom = 24.2981 +Neighbor list builds = 218 Dangerous builds = 0 -Total wall time: 0:00:13 +Total wall time: 0:00:11 diff --git a/examples/melt/log.5Oct16.melt.g++.1 b/examples/melt/log.27Nov18.melt.g++.1 similarity index 66% rename from examples/melt/log.5Oct16.melt.g++.1 rename to examples/melt/log.27Nov18.melt.g++.1 index b4aefdceb4519b38eb8a35876278faac190d501a..69b39e6011259af3612506b1580c884d21d35981 100644 --- a/examples/melt/log.5Oct16.melt.g++.1 +++ b/examples/melt/log.27Nov18.melt.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000645638 secs mass 1 1.0 velocity all create 3.0 87287 @@ -35,13 +37,18 @@ fix 1 all nve thermo 50 run 250 Neighbor list info ... - 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 12 -Memory usage per processor = 2.19271 Mbytes + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 @@ -49,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 0.724365 on 1 procs for 250 steps with 4000 atoms +Loop time of 0.729809 on 1 procs for 250 steps with 4000 atoms -Performance: 149096.106 tau/day, 345.130 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 147983.915 tau/day, 342.555 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.61654 | 0.61654 | 0.61654 | 0.0 | 85.11 -Neigh | 0.081313 | 0.081313 | 0.081313 | 0.0 | 11.23 -Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 1.51 -Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 -Modify | 0.012401 | 0.012401 | 0.012401 | 0.0 | 1.71 -Other | | 0.003077 | | | 0.42 +Pair | 0.60661 | 0.60661 | 0.60661 | 0.0 | 83.12 +Neigh | 0.092198 | 0.092198 | 0.092198 | 0.0 | 12.63 +Comm | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.86 +Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 +Modify | 0.014395 | 0.014395 | 0.014395 | 0.0 | 1.97 +Other | | 0.002878 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/melt/log.5Oct16.melt.g++.4 b/examples/melt/log.27Nov18.melt.g++.4 similarity index 66% rename from examples/melt/log.5Oct16.melt.g++.4 rename to examples/melt/log.27Nov18.melt.g++.4 index 0335725187ffc59849a0d4d4f3cba24804635147..927895b1cd34a26c93275912afb57ed8fd8407d9 100644 --- a/examples/melt/log.5Oct16.melt.g++.4 +++ b/examples/melt/log.27Nov18.melt.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj @@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.00041604 secs mass 1 1.0 velocity all create 3.0 87287 @@ -35,13 +37,18 @@ fix 1 all nve thermo 50 run 250 Neighbor list info ... - 1 neighbor list requests update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 12 -Memory usage per processor = 2.10344 Mbytes + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 @@ -49,20 +56,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 -Loop time of 0.210997 on 4 procs for 250 steps with 4000 atoms +Loop time of 0.223329 on 4 procs for 250 steps with 4000 atoms -Performance: 511855.365 tau/day, 1184.850 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 483592.231 tau/day, 1119.426 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.15475 | 0.16099 | 0.1682 | 1.2 | 76.30 -Neigh | 0.020829 | 0.021108 | 0.021522 | 0.2 | 10.00 -Comm | 0.01674 | 0.024412 | 0.030987 | 3.3 | 11.57 -Output | 0.00011587 | 0.0001238 | 0.00013185 | 0.1 | 0.06 -Modify | 0.0031242 | 0.0031361 | 0.0031476 | 0.0 | 1.49 -Other | | 0.001227 | | | 0.58 +Pair | 0.15881 | 0.16314 | 0.16859 | 0.9 | 73.05 +Neigh | 0.02472 | 0.025218 | 0.025828 | 0.3 | 11.29 +Comm | 0.025185 | 0.030091 | 0.034351 | 1.9 | 13.47 +Output | 0.00015163 | 0.00019169 | 0.00030899 | 0.0 | 0.09 +Modify | 0.0037532 | 0.0038366 | 0.0040054 | 0.2 | 1.72 +Other | | 0.00085 | | | 0.38 Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 diff --git a/examples/micelle/log.27Nov18.micelle.g++.1 b/examples/micelle/log.27Nov18.micelle.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..30a965e0417753c41046b5a41ee63c1ac11e6e98 --- /dev/null +++ b/examples/micelle/log.27Nov18.micelle.g++.1 @@ -0,0 +1,255 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.167265 on 1 procs for 1000 steps with 1200 atoms + +Performance: 2582728.958 tau/day, 5978.539 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.096171 | 0.096171 | 0.096171 | 0.0 | 57.50 +Bond | 0.006212 | 0.006212 | 0.006212 | 0.0 | 3.71 +Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 14.84 +Comm | 0.0047672 | 0.0047672 | 0.0047672 | 0.0 | 2.85 +Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.17 +Modify | 0.028771 | 0.028771 | 0.028771 | 0.0 | 17.20 +Other | | 0.006227 | | | 3.72 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 195 ave 195 max 195 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3136 ave 3136 max 3136 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +run 60000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.024 | 4.024 | 4.024 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727655 0.058608715 -1.4645318 1.9982298 + 2000 0.46465361 -1.9897467 0.067008449 -1.4584719 1.5873463 + 3000 0.46175071 -2.0129279 0.057865385 -1.4936966 1.41269 + 4000 0.44386154 -2.0280304 0.067167835 -1.5173709 1.4022093 + 5000 0.46127582 -2.0556041 0.068318674 -1.526394 1.1416711 + 6000 0.45354052 -2.0463246 0.05461954 -1.5385425 1.1650258 + 7000 0.44082313 -2.040263 0.060218047 -1.5395891 1.3258681 + 8000 0.44353466 -2.0423792 0.061769402 -1.5374447 1.2696989 + 9000 0.46192977 -2.0761348 0.064999109 -1.5495908 0.9205826 + 10000 0.45278646 -2.0589872 0.059623919 -1.5469542 1.075581 + 11000 0.45583355 -2.0661957 0.058197558 -1.5525445 1.127643 + 12000 0.45881198 -2.0921508 0.066937896 -1.5667833 0.98383574 + 13000 0.45339481 -2.079088 0.06292782 -1.5631432 1.0188637 + 14000 0.43601312 -2.0624084 0.057999616 -1.568759 1.1452177 + 15000 0.45941503 -2.0746606 0.062523373 -1.553105 0.86928343 + 16000 0.45 -2.0743162 0.05517924 -1.569512 0.86849848 + 17000 0.45603004 -2.0657683 0.058711872 -1.5514064 0.95544551 + 18000 0.45320383 -2.1009711 0.060716634 -1.5874283 0.8343521 + 19000 0.44072983 -2.0846408 0.062893297 -1.581385 0.90776246 + 20000 0.44452441 -2.0921415 0.060341571 -1.587646 0.98180005 + 21000 0.45964557 -2.0837047 0.054459432 -1.5699827 1.0213779 + 22000 0.46351849 -2.1053613 0.058392027 -1.5838371 0.81579487 + 23000 0.45576065 -2.1001888 0.057646538 -1.5871614 0.76090085 + 24000 0.44671746 -2.0848717 0.058192801 -1.5803337 0.77003809 + 25000 0.44371239 -2.0870872 0.054804981 -1.5889396 0.92295746 + 26000 0.45381188 -2.097021 0.057195346 -1.586392 0.7743058 + 27000 0.46158533 -2.1071056 0.061289644 -1.5846153 0.78981802 + 28000 0.46534671 -2.1056151 0.054934755 -1.5857214 0.80778664 + 29000 0.4505804 -2.0949318 0.065503451 -1.5792234 0.78274755 + 30000 0.45730883 -2.1029161 0.063461968 -1.5825264 0.82507857 + 31000 0.4620071 -2.1124989 0.059980378 -1.5908964 0.78583986 + 32000 0.46934619 -2.1107818 0.056442616 -1.5853842 0.70535653 + 33000 0.45800203 -2.1062502 0.054317859 -1.594312 0.726293 + 34000 0.44634295 -2.110401 0.057764968 -1.606665 0.85401059 + 35000 0.4431929 -2.1274759 0.062048133 -1.6226042 0.64243758 + 36000 0.46049645 -2.1300979 0.068463634 -1.6015216 0.57252544 + 37000 0.45366344 -2.0977407 0.053788554 -1.5906668 0.78046879 + 38000 0.44155077 -2.1166674 0.056888683 -1.6185959 0.53429042 + 39000 0.45631012 -2.096949 0.04860872 -1.5924104 0.86494908 + 40000 0.44684402 -2.1229137 0.067190397 -1.6092516 0.65110818 + 41000 0.4479377 -2.1105264 0.059375259 -1.6035867 0.79092862 + 42000 0.46143191 -2.1174539 0.057418393 -1.5989882 0.69762908 + 43000 0.4356786 -2.085826 0.056534028 -1.5939764 0.89541946 + 44000 0.45806826 -2.126423 0.060905733 -1.6078307 0.66389027 + 45000 0.44343688 -2.1116384 0.065870114 -1.602701 0.83947585 + 46000 0.43844672 -2.1096265 0.064158652 -1.6073865 0.77278902 + 47000 0.45794928 -2.1142786 0.058919562 -1.5977914 0.62611933 + 48000 0.45412335 -2.1106058 0.059153304 -1.5977076 0.66190677 + 49000 0.45927883 -2.1197656 0.068354598 -1.5925149 0.56008845 + 50000 0.44117285 -2.1020783 0.064763249 -1.5965099 0.85935147 + 51000 0.45325398 -2.1125154 0.062295387 -1.5973438 0.80951782 + 52000 0.43896579 -2.1039004 0.057475908 -1.6078245 0.84753768 + 53000 0.45180671 -2.1092446 0.063528598 -1.5942857 0.67065038 + 54000 0.4554341 -2.1185135 0.059603337 -1.6038556 0.76399618 + 55000 0.43861159 -2.0986406 0.057733879 -1.6026606 0.77334084 + 56000 0.45522991 -2.1207166 0.063287543 -1.6025785 0.78669598 + 57000 0.46125513 -2.1150202 0.06026261 -1.5938868 0.78148646 + 58000 0.45236938 -2.1088894 0.062678374 -1.5942186 0.75643518 + 59000 0.43927269 -2.1274165 0.055355076 -1.6331548 0.63495311 + 60000 0.45331102 -2.1336193 0.051244399 -1.6294416 0.56706921 +Loop time of 13.9361 on 1 procs for 60000 steps with 1200 atoms + +Performance: 1859917.639 tau/day, 4305.365 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.2211 | 9.2211 | 9.2211 | 0.0 | 66.17 +Bond | 0.33763 | 0.33763 | 0.33763 | 0.0 | 2.42 +Neigh | 2.3772 | 2.3772 | 2.3772 | 0.0 | 17.06 +Comm | 0.37693 | 0.37693 | 0.37693 | 0.0 | 2.70 +Output | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.01 +Modify | 1.2727 | 1.2727 | 1.2727 | 0.0 | 9.13 +Other | | 0.3493 | | | 2.51 + +Nlocal: 1200 ave 1200 max 1200 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 405 ave 405 max 405 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 9565 ave 9565 max 9565 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9565 +Ave neighs/atom = 7.97083 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4876 +Dangerous builds = 0 +Total wall time: 0:00:14 diff --git a/examples/micelle/log.27Nov18.micelle.g++.4 b/examples/micelle/log.27Nov18.micelle.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..c9509df4b230f9b33fcd55700f2d1412fa0ab15f --- /dev/null +++ b/examples/micelle/log.27Nov18.micelle.g++.4 @@ -0,0 +1,255 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d micelle simulation + +dimension 2 + +neighbor 0.3 bin +neigh_modify delay 5 + +atom_style bond + +# Soft potential push-off + +read_data data.micelle + orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1200 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 300 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +pair_style soft 1.12246 +pair_coeff * * 0.0 1.12246 + +bond_style harmonic +bond_coeff 1 50.0 0.75 + +velocity all create 0.45 2349852 + +variable prefactor equal ramp(1.0,20.0) + +fix 1 all nve +fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 +fix 3 all adapt 1 pair soft a * * v_prefactor +fix 4 all enforce2d + +thermo 50 +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.42246 + ghost atom cutoff = 1.42246 + binsize = 0.71123, bins = 51 51 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair soft, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.758 | 3.85 | 4.126 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 + 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 + 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 + 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 + 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 + 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 + 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 + 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 + 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 + 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 + 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 + 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 + 600 0.45 0.58193041 0.088386617 1.119942 5.131481 + 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 + 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 + 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 + 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 + 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 + 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 + 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 + 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 +Loop time of 0.0641922 on 4 procs for 1000 steps with 1200 atoms + +Performance: 6729792.131 tau/day, 15578.223 timesteps/s +90.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.020663 | 0.021445 | 0.022477 | 0.5 | 33.41 +Bond | 0.0014422 | 0.0015128 | 0.001569 | 0.1 | 2.36 +Neigh | 0.0067129 | 0.0067645 | 0.0068202 | 0.1 | 10.54 +Comm | 0.018454 | 0.019275 | 0.020386 | 0.5 | 30.03 +Output | 0.00038171 | 0.00040019 | 0.00044632 | 0.0 | 0.62 +Modify | 0.010561 | 0.010904 | 0.011309 | 0.3 | 16.99 +Other | | 0.003891 | | | 6.06 + +Nlocal: 300 ave 305 max 292 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 100.25 ave 108 max 93 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 784 ave 815 max 739 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 3136 +Ave neighs/atom = 2.61333 +Ave special neighs/atom = 0.5 +Neighbor list builds = 92 +Dangerous builds = 0 + +unfix 3 + +# Main run + +pair_style lj/cut 2.5 + +# solvent/head - full-size and long-range + +pair_coeff 1 1 1.0 1.0 2.5 +pair_coeff 2 2 1.0 1.0 2.5 +pair_coeff 1 2 1.0 1.0 2.5 + +# tail/tail - size-averaged and long-range + +pair_coeff 3 3 1.0 0.75 2.5 +pair_coeff 4 4 1.0 0.50 2.5 +pair_coeff 3 4 1.0 0.67 2.5 + +# solvent/tail - full-size and repulsive + +pair_coeff 1 3 1.0 1.0 1.12246 +pair_coeff 1 4 1.0 1.0 1.12246 + +# head/tail - size-averaged and repulsive + +pair_coeff 2 3 1.0 0.88 1.12246 +pair_coeff 2 4 1.0 0.75 1.12246 + +thermo 1000 + +#dump 1 all atom 2000 dump.micelle + +#dump 2 all image 2000 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +#dump 3 all movie 2000 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 + +reset_timestep 0 +run 60000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 26 26 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.001 | 4.032 | 4.124 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 + 1000 0.45 -1.9727661 0.05860859 -1.4645325 1.9982402 + 2000 0.45146247 -1.9766043 0.059408886 -1.4661092 1.7398826 + 3000 0.43338517 -2.0028125 0.059884381 -1.5099041 1.4716488 + 4000 0.46674519 -2.0200954 0.066548679 -1.4871905 1.2506693 + 5000 0.45 -2.0207125 0.055926205 -1.5151613 1.3047457 + 6000 0.45447759 -2.0585234 0.068004883 -1.5364197 1.1859762 + 7000 0.43183018 -2.0170545 0.060800296 -1.5247839 1.3074223 + 8000 0.46657547 -2.053224 0.063224367 -1.523813 1.1785643 + 9000 0.45 -2.0691221 0.054959029 -1.564538 1.1833657 + 10000 0.4428252 -2.0473987 0.054306905 -1.5506356 1.181794 + 11000 0.45407036 -2.0746151 0.065849667 -1.5550734 1.1008545 + 12000 0.46061944 -2.0580809 0.063129643 -1.5347156 1.0206491 + 13000 0.45159068 -2.0640832 0.060059758 -1.5528091 1.0813494 + 14000 0.44141594 -2.0467255 0.062785088 -1.5428923 1.1465772 + 15000 0.454361 -2.0908595 0.057471037 -1.5794061 0.84297781 + 16000 0.44061091 -2.0521452 0.064644196 -1.5472573 1.1478647 + 17000 0.45118383 -2.081348 0.058660999 -1.5718791 1.0101404 + 18000 0.44664866 -2.0845745 0.060435731 -1.5778623 0.96142277 + 19000 0.45515339 -2.0914006 0.062174016 -1.5744525 0.87623323 + 20000 0.45624408 -2.0837697 0.059263054 -1.5686428 0.92810644 + 21000 0.46791657 -2.1062007 0.067355929 -1.5713181 0.88318793 + 22000 0.43907391 -2.1005271 0.065885144 -1.5959339 0.77211644 + 23000 0.43967354 -2.0723459 0.057613471 -1.5754253 1.0371548 + 24000 0.45716384 -2.0987126 0.055157377 -1.5867723 0.89670061 + 25000 0.45828285 -2.1041616 0.057736138 -1.5885245 0.79952286 + 26000 0.45 -2.0743463 0.072455519 -1.5522658 0.88260204 + 27000 0.46581599 -2.0804974 0.058113258 -1.5569564 0.93053891 + 28000 0.46904194 -2.0920124 0.059748792 -1.5636125 0.79359618 + 29000 0.46093196 -2.118556 0.063942334 -1.5940659 0.67707604 + 30000 0.45733724 -2.1197827 0.066939064 -1.5958875 0.66886075 + 31000 0.44580762 -2.0977175 0.056969121 -1.5953123 0.81042562 + 32000 0.44403029 -2.1032264 0.063465127 -1.596101 0.71796412 + 33000 0.45834072 -2.0934132 0.066035391 -1.569419 0.77873998 + 34000 0.44981563 -2.0910902 0.07138738 -1.5702621 0.75679805 + 35000 0.45383392 -2.0926654 0.067553478 -1.5716562 0.9064517 + 36000 0.44447198 -2.1107114 0.062718917 -1.6038909 0.8538349 + 37000 0.45838527 -2.1166464 0.062442606 -1.5962005 0.7300635 + 38000 0.45014075 -2.1096258 0.059293718 -1.6005665 0.73988246 + 39000 0.44377026 -2.080309 0.063545781 -1.5733628 0.99775641 + 40000 0.44577324 -2.1134607 0.065271179 -1.6027878 0.64113168 + 41000 0.45 -2.0937983 0.060881377 -1.5832919 0.78849829 + 42000 0.46866695 -2.1142283 0.056417605 -1.5895343 0.73788436 + 43000 0.43211727 -2.0819893 0.061463358 -1.5887688 0.95853724 + 44000 0.44138397 -2.0921314 0.059643895 -1.5914713 0.89486208 + 45000 0.45 -2.117209 0.054804331 -1.6127797 0.78564885 + 46000 0.44285245 -2.1090975 0.057629006 -1.6089851 0.64549424 + 47000 0.45537009 -2.1164296 0.068582324 -1.5928567 0.73629413 + 48000 0.45046732 -2.1006362 0.057249591 -1.5932947 0.74317593 + 49000 0.45425966 -2.1191703 0.064247719 -1.6010414 0.70962368 + 50000 0.45506149 -2.1184671 0.064911797 -1.5988731 0.69958156 + 51000 0.46047417 -2.1019719 0.058468259 -1.5834132 0.87219271 + 52000 0.43808317 -2.092294 0.057280941 -1.597295 0.84156893 + 53000 0.45012337 -2.1175234 0.064002667 -1.6037725 0.64562439 + 54000 0.43854679 -2.1236444 0.061316257 -1.6241468 0.72478117 + 55000 0.46382438 -2.1016563 0.060724666 -1.5774938 0.83311209 + 56000 0.44951533 -2.0946157 0.055075217 -1.5903998 0.90066109 + 57000 0.45937401 -2.0983442 0.061558996 -1.577794 0.58606161 + 58000 0.446669 -2.1146838 0.062385166 -1.6060019 0.73443388 + 59000 0.43847747 -2.1197461 0.060460257 -1.6211738 0.7230937 + 60000 0.45294215 -2.1258513 0.061895006 -1.6113915 0.70722168 +Loop time of 4.56226 on 4 procs for 60000 steps with 1200 atoms + +Performance: 5681397.232 tau/day, 13151.382 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.2114 | 2.2527 | 2.3592 | 4.1 | 49.38 +Bond | 0.083713 | 0.09234 | 0.10244 | 2.3 | 2.02 +Neigh | 0.72491 | 0.7277 | 0.72957 | 0.2 | 15.95 +Comm | 0.79464 | 0.90036 | 0.94957 | 6.5 | 19.74 +Output | 0.0014119 | 0.0024976 | 0.0057502 | 3.8 | 0.05 +Modify | 0.33757 | 0.35202 | 0.36946 | 2.1 | 7.72 +Other | | 0.2346 | | | 5.14 + +Nlocal: 300 ave 306 max 289 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 227.25 ave 250 max 216 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 2373.25 ave 2489 max 2283 min +Histogram: 1 1 0 0 0 1 0 0 0 1 + +Total # of neighbors = 9493 +Ave neighs/atom = 7.91083 +Ave special neighs/atom = 0.5 +Neighbor list builds = 4888 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/micelle/log.5Oct16.micelle.g++.1 b/examples/micelle/log.5Oct16.micelle.g++.1 deleted file mode 100644 index 5dfc652d68abf2d7c2a47232aab81f056a71ed05..0000000000000000000000000000000000000000 --- a/examples/micelle/log.5Oct16.micelle.g++.1 +++ /dev/null @@ -1,244 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1200 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.42246 - ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 51 51 1 -Memory usage per processor = 3.45296 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.192637 on 1 procs for 1000 steps with 1200 atoms - -Performance: 2242560.228 tau/day, 5191.112 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.13348 | 0.13348 | 0.13348 | 0.0 | 69.29 -Bond | 0.0066328 | 0.0066328 | 0.0066328 | 0.0 | 3.44 -Neigh | 0.023894 | 0.023894 | 0.023894 | 0.0 | 12.40 -Comm | 0.0032849 | 0.0032849 | 0.0032849 | 0.0 | 1.71 -Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.10 -Modify | 0.020029 | 0.020029 | 0.020029 | 0.0 | 10.40 -Other | | 0.005115 | | | 2.66 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 195 ave 195 max 195 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 3136 ave 3136 max 3136 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -run 60000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 26 26 1 -Memory usage per processor = 3.45296 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727655 0.058608718 -1.4645318 1.9982299 - 2000 0.4661092 -1.9963233 0.067084121 -1.4635184 1.5676107 - 3000 0.44946688 -2.0126501 0.070702998 -1.4928548 1.5636132 - 4000 0.45269674 -1.9944702 0.05825464 -1.4838961 1.6015127 - 5000 0.46281924 -2.0302807 0.058318349 -1.5095288 1.3929421 - 6000 0.45409991 -2.0339156 0.061724414 -1.5184697 1.1978692 - 7000 0.44058968 -2.0436374 0.060141133 -1.5432738 1.1877802 - 8000 0.4429781 -2.0508103 0.061300632 -1.5469007 1.1825472 - 9000 0.44909024 -2.0620769 0.063430248 -1.5499306 1.1841529 - 10000 0.44709728 -2.0337047 0.059176633 -1.5278033 1.1906481 - 11000 0.46222813 -2.0666276 0.053626157 -1.5511585 0.99322264 - 12000 0.45722371 -2.0527602 0.062728903 -1.5331886 1.1135813 - 13000 0.44844353 -2.0672473 0.07057216 -1.5486053 0.9416127 - 14000 0.44211202 -2.0804052 0.056164487 -1.5824971 0.99700319 - 15000 0.45659943 -2.0711771 0.059428792 -1.5555294 1.1123211 - 16000 0.45113626 -2.0895625 0.057848795 -1.5809534 1.0015991 - 17000 0.44423013 -2.0840859 0.06718595 -1.57304 0.92034012 - 18000 0.45279338 -2.0644167 0.058541719 -1.5534589 1.1560585 - 19000 0.44673847 -2.0729637 0.061474462 -1.565123 0.99627228 - 20000 0.44428193 -2.0937135 0.066588799 -1.583213 0.86154418 - 21000 0.45902797 -2.0821041 0.057286828 -1.5661718 0.76853595 - 22000 0.45733559 -2.0962718 0.064103239 -1.5752141 0.90967955 - 23000 0.44617227 -2.070896 0.061562573 -1.5635329 0.92864876 - 24000 0.45569898 -2.0843503 0.061015469 -1.5680156 0.90170833 - 25000 0.45952666 -2.0892064 0.058901296 -1.5711614 0.9123274 - 26000 0.44773853 -2.0896169 0.065994021 -1.5762575 0.8887526 - 27000 0.43541542 -2.0893237 0.060387783 -1.5938834 0.97604018 - 28000 0.44025187 -2.0937721 0.066174764 -1.5877124 0.98394478 - 29000 0.44695847 -2.0966733 0.064980967 -1.5851064 0.78278706 - 30000 0.44848319 -2.1017012 0.053308469 -1.6002833 0.85185298 - 31000 0.45215181 -2.0927324 0.057875178 -1.5830822 0.77068692 - 32000 0.44586981 -2.0962193 0.056970051 -1.593751 0.85672441 - 33000 0.43591379 -2.1069871 0.064934652 -1.6065019 0.87081371 - 34000 0.44153683 -2.0967535 0.061537811 -1.5940468 0.75497708 - 35000 0.45482946 -2.1045277 0.060250612 -1.5898266 0.80290163 - 36000 0.45 -2.1154856 0.052206018 -1.6136546 0.67520748 - 37000 0.44973679 -2.1076496 0.067371347 -1.5909163 0.83319072 - 38000 0.45549751 -2.1044983 0.061863351 -1.587517 0.6786145 - 39000 0.43927254 -2.1159446 0.057855173 -1.6191829 0.66483475 - 40000 0.43711657 -2.0941837 0.063039594 -1.5943918 0.90680301 - 41000 0.43992749 -2.0931285 0.063772204 -1.5897954 0.7538478 - 42000 0.44374588 -2.1029745 0.061963499 -1.5976349 0.74793466 - 43000 0.45 -2.0916744 0.055058096 -1.5869913 0.86069235 - 44000 0.45381626 -2.0984483 0.059995477 -1.5850147 0.74948091 - 45000 0.44547409 -2.1217483 0.058753101 -1.6178924 0.57348898 - 46000 0.43283033 -2.1054695 0.059343099 -1.6136567 0.77490901 - 47000 0.44310217 -2.1215687 0.066613901 -1.6122219 0.73014542 - 48000 0.44611257 -2.118313 0.05944897 -1.6131232 0.59077782 - 49000 0.44114725 -2.0911126 0.065639368 -1.5846936 0.78309201 - 50000 0.44572124 -2.0892024 0.065540869 -1.5783117 0.87647821 - 51000 0.4460699 -2.1142274 0.061090043 -1.6074391 0.61721581 - 52000 0.44799203 -2.1122931 0.056821256 -1.6078531 0.70734576 - 53000 0.44819437 -2.1098838 0.058117987 -1.6039449 0.71349136 - 54000 0.45 -2.1384776 0.051012047 -1.6378405 0.4810217 - 55000 0.43931842 -2.1053055 0.061275315 -1.6050778 0.58268948 - 56000 0.44126963 -2.1133637 0.057474037 -1.6149877 0.68063945 - 57000 0.45823746 -2.1205329 0.065224217 -1.5974531 0.73788456 - 58000 0.437031 -2.0998724 0.051717885 -1.6114877 0.86071379 - 59000 0.45070454 -2.1115874 0.053721754 -1.6075367 0.62358834 - 60000 0.44181643 -2.1243164 0.060489492 -1.6223786 0.6992428 -Loop time of 13.6136 on 1 procs for 60000 steps with 1200 atoms - -Performance: 1903978.372 tau/day, 4407.357 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 9.3684 | 9.3684 | 9.3684 | 0.0 | 68.82 -Bond | 0.39461 | 0.39461 | 0.39461 | 0.0 | 2.90 -Neigh | 2.211 | 2.211 | 2.211 | 0.0 | 16.24 -Comm | 0.2552 | 0.2552 | 0.2552 | 0.0 | 1.87 -Output | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.00 -Modify | 1.0819 | 1.0819 | 1.0819 | 0.0 | 7.95 -Other | | 0.3019 | | | 2.22 - -Nlocal: 1200 ave 1200 max 1200 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 417 ave 417 max 417 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 9495 ave 9495 max 9495 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 9495 -Ave neighs/atom = 7.9125 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4885 -Dangerous builds = 0 -Total wall time: 0:00:13 diff --git a/examples/micelle/log.5Oct16.micelle.g++.4 b/examples/micelle/log.5Oct16.micelle.g++.4 deleted file mode 100644 index 960489aad030d7ff518f558b6c40ab22cab7c106..0000000000000000000000000000000000000000 --- a/examples/micelle/log.5Oct16.micelle.g++.4 +++ /dev/null @@ -1,244 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d micelle simulation - -dimension 2 - -neighbor 0.3 bin -neigh_modify delay 5 - -atom_style bond - -# Soft potential push-off - -read_data data.micelle - orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1200 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 300 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -pair_style soft 1.12246 -pair_coeff * * 0.0 1.12246 - -bond_style harmonic -bond_coeff 1 50.0 0.75 - -velocity all create 0.45 2349852 - -variable prefactor equal ramp(1.0,20.0) - -fix 1 all nve -fix 2 all temp/rescale 100 0.45 0.45 0.02 1.0 -fix 3 all adapt 1 pair soft a * * v_prefactor -fix 4 all enforce2d - -thermo 50 -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.42246 - ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 51 51 1 -Memory usage per processor = 3.55365 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 0.40003481 2.2200223e-06 0.84966203 0.78952518 - 50 0.47411013 0.67721272 0.057404514 1.2083323 1.3375852 - 100 0.45 0.73046745 0.054836584 1.234929 2.3196516 - 150 0.67521742 0.72402001 0.043490075 1.4421648 2.8744416 - 200 0.45 0.78481891 0.076931503 1.3113754 3.0412388 - 250 0.66479018 0.69790602 0.081075564 1.4432178 3.6917024 - 300 0.45 0.76820218 0.066727591 1.2845548 3.7861054 - 350 0.67619136 0.625715 0.072722727 1.3740656 4.2861621 - 400 0.45 0.68527759 0.090724527 1.2256271 4.4725214 - 450 0.56702844 0.64402767 0.080555563 1.2911391 4.7402211 - 500 0.45 0.64883009 0.078376672 1.1768318 4.7919294 - 550 0.564664 0.58260368 0.080779475 1.2275766 4.9855705 - 600 0.45 0.58193041 0.088386617 1.119942 5.131481 - 650 0.52110993 0.5415273 0.097683746 1.1598867 5.2500294 - 700 0.45 0.50856787 0.088471208 1.0466641 5.2550165 - 750 0.51510855 0.47441291 0.089429375 1.0785216 5.375763 - 800 0.45 0.49926696 0.085958476 1.0348504 5.4665914 - 850 0.50688494 0.46614429 0.088962292 1.0615691 5.556932 - 900 0.45 0.47785593 0.10150857 1.0289895 5.7765975 - 950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245 - 1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568 -Loop time of 0.0670803 on 4 procs for 1000 steps with 1200 atoms - -Performance: 6440046.660 tau/day, 14907.515 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.033971 | 0.034628 | 0.036162 | 0.5 | 51.62 -Bond | 0.001687 | 0.0017596 | 0.0018852 | 0.2 | 2.62 -Neigh | 0.0068789 | 0.0069902 | 0.0070932 | 0.1 | 10.42 -Comm | 0.011152 | 0.012883 | 0.013872 | 0.9 | 19.20 -Output | 0.00035501 | 0.00038034 | 0.00044274 | 0.2 | 0.57 -Modify | 0.0065997 | 0.0067009 | 0.0068605 | 0.1 | 9.99 -Other | | 0.003738 | | | 5.57 - -Nlocal: 300 ave 305 max 292 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 100.25 ave 108 max 93 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Neighs: 784 ave 815 max 739 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 3136 -Ave neighs/atom = 2.61333 -Ave special neighs/atom = 0.5 -Neighbor list builds = 92 -Dangerous builds = 0 - -unfix 3 - -# Main run - -pair_style lj/cut 2.5 - -# solvent/head - full-size and long-range - -pair_coeff 1 1 1.0 1.0 2.5 -pair_coeff 2 2 1.0 1.0 2.5 -pair_coeff 1 2 1.0 1.0 2.5 - -# tail/tail - size-averaged and long-range - -pair_coeff 3 3 1.0 0.75 2.5 -pair_coeff 4 4 1.0 0.50 2.5 -pair_coeff 3 4 1.0 0.67 2.5 - -# solvent/tail - full-size and repulsive - -pair_coeff 1 3 1.0 1.0 1.12246 -pair_coeff 1 4 1.0 1.0 1.12246 - -# head/tail - size-averaged and repulsive - -pair_coeff 2 3 1.0 0.88 1.12246 -pair_coeff 2 4 1.0 0.75 1.12246 - -thermo 1000 - -#dump 1 all atom 2000 dump.micelle - -#dump 2 all image 2000 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -#dump 3 all movie 2000 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75 - -reset_timestep 0 -run 60000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 26 26 1 -Memory usage per processor = 3.55365 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0.45 -1.7056163 0.08808163 -1.1679097 3.9431686 - 1000 0.45 -1.9727663 0.058608449 -1.4645328 1.9982389 - 2000 0.45428051 -1.9704547 0.062434911 -1.4541178 1.7134222 - 3000 0.46748648 -2.0088544 0.065086237 -1.4766712 1.4648627 - 4000 0.45608936 -2.032563 0.057148422 -1.5197053 1.3833681 - 5000 0.46134038 -2.0250107 0.061983009 -1.5020718 1.3378201 - 6000 0.45254634 -2.0414745 0.071656389 -1.5176489 1.2670697 - 7000 0.46380932 -2.0463598 0.060057501 -1.5228795 1.1029258 - 8000 0.46495917 -2.0570216 0.058074076 -1.5343758 1.1187483 - 9000 0.45771237 -2.0510911 0.061803881 -1.5319563 1.1540073 - 10000 0.45 -2.0568306 0.06114562 -1.54606 1.128504 - 11000 0.43977142 -2.0442503 0.061128391 -1.543717 1.2268919 - 12000 0.4412548 -2.051046 0.065150223 -1.5450087 1.0681597 - 13000 0.46384147 -2.0657072 0.064678941 -1.5375734 0.99078604 - 14000 0.43330137 -2.0693058 0.06542588 -1.5709397 1.0252118 - 15000 0.44825078 -2.078972 0.059800283 -1.5712944 0.76305383 - 16000 0.45607271 -2.085101 0.058347214 -1.5710611 0.99903698 - 17000 0.45329523 -2.0865426 0.057674526 -1.5759505 0.90245709 - 18000 0.46719329 -2.076619 0.062698678 -1.5471164 0.95433376 - 19000 0.45253889 -2.0741652 0.06154596 -1.5604575 1.0606446 - 20000 0.43708811 -2.1005493 0.063453064 -1.6003723 0.65980174 - 21000 0.43630563 -2.0780131 0.05595505 -1.586116 0.86690426 - 22000 0.44050783 -2.0766368 0.057980992 -1.578515 0.99638367 - 23000 0.44657992 -2.0731942 0.058890194 -1.5680963 0.92620975 - 24000 0.45645869 -2.0957688 0.065464986 -1.5742255 0.88631971 - 25000 0.46007071 -2.0928226 0.058133397 -1.5750019 0.75468418 - 26000 0.46316546 -2.0945456 0.064110354 -1.5676557 0.84437166 - 27000 0.44780223 -2.0966995 0.063284428 -1.585986 0.89645525 - 28000 0.43945645 -2.0909433 0.062357411 -1.5894957 0.92336874 - 29000 0.44332217 -2.0885003 0.063832997 -1.5817146 0.86508766 - 30000 0.44865024 -2.0899642 0.057319345 -1.5843685 0.76862889 - 31000 0.45702135 -2.0941006 0.059669304 -1.5777908 0.76171188 - 32000 0.46630168 -2.1066612 0.051622888 -1.5891252 0.72214981 - 33000 0.44966822 -2.1086408 0.061298737 -1.5980486 0.7056562 - 34000 0.45599464 -2.11216 0.045835595 -1.6107098 0.75827582 - 35000 0.44021366 -2.1082791 0.066290667 -1.6021416 0.85079438 - 36000 0.46531913 -2.1228506 0.054779097 -1.6031402 0.60391389 - 37000 0.44777064 -2.1193684 0.062074675 -1.6098962 0.68654583 - 38000 0.46608897 -2.1243843 0.052889984 -1.6057938 0.6517974 - 39000 0.44921432 -2.1050268 0.059790015 -1.5963968 0.74248261 - 40000 0.44407222 -2.0930539 0.055687841 -1.5936639 0.69821332 - 41000 0.4377755 -2.0929451 0.056403441 -1.599131 0.90040574 - 42000 0.46403029 -2.1245032 0.058491534 -1.6023681 0.6984091 - 43000 0.45456147 -2.0966395 0.055922733 -1.5865341 0.86499812 - 44000 0.45619203 -2.1150101 0.054818604 -1.6043796 0.71197595 - 45000 0.44806278 -2.1067617 0.057539822 -1.6015324 0.7644258 - 46000 0.46326243 -2.1204997 0.060566953 -1.5970563 0.68822898 - 47000 0.43464277 -2.1257611 0.069053137 -1.6224273 0.60024032 - 48000 0.46986944 -2.1245871 0.058768355 -1.5963409 0.58191819 - 49000 0.4428734 -2.1203847 0.059089451 -1.6187909 0.60806508 - 50000 0.43813854 -2.12123 0.066218857 -1.6172377 0.42860822 - 51000 0.4514578 -2.1304644 0.057932769 -1.62145 0.62355123 - 52000 0.44155257 -2.1248047 0.062563155 -1.6210569 0.81276016 - 53000 0.4467801 -2.1254575 0.056774655 -1.6222751 0.6115287 - 54000 0.43972332 -2.1036785 0.061427338 -1.6028943 0.75225909 - 55000 0.44933771 -2.104883 0.058556755 -1.5973629 0.75480805 - 56000 0.45 -2.1212286 0.057392665 -1.614211 0.56759345 - 57000 0.43127001 -2.0978236 0.04986292 -1.61705 0.71828346 - 58000 0.43621486 -2.1097172 0.056706821 -1.617159 0.80497906 - 59000 0.44446312 -2.1103931 0.055606397 -1.610694 0.79904859 - 60000 0.43177211 -2.0985468 0.049687241 -1.6174473 0.81094066 -Loop time of 4.56204 on 4 procs for 60000 steps with 1200 atoms - -Performance: 5681665.051 tau/day, 13152.002 timesteps/s -99.5% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.3705 | 2.4423 | 2.4948 | 2.9 | 53.54 -Bond | 0.084795 | 0.10292 | 0.11359 | 3.4 | 2.26 -Neigh | 0.63938 | 0.64418 | 0.64857 | 0.4 | 14.12 -Comm | 0.81947 | 0.8785 | 0.9618 | 5.7 | 19.26 -Output | 0.0012863 | 0.0013551 | 0.0015438 | 0.3 | 0.03 -Modify | 0.26717 | 0.27596 | 0.28816 | 1.5 | 6.05 -Other | | 0.2168 | | | 4.75 - -Nlocal: 300 ave 305 max 293 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 211 ave 215 max 205 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Neighs: 2448.75 ave 2531 max 2414 min -Histogram: 2 1 0 0 0 0 0 0 0 1 - -Total # of neighbors = 9795 -Ave neighs/atom = 8.1625 -Ave special neighs/atom = 0.5 -Neighbor list builds = 4880 -Dangerous builds = 0 -Total wall time: 0:00:04 diff --git a/examples/min/log.5Oct16.min.box.g++.1 b/examples/min/log.27Nov18.min.box.g++.1 similarity index 84% rename from examples/min/log.5Oct16.min.box.g++.1 rename to examples/min/log.27Nov18.min.box.g++.1 index 29294567aef1722d02651e2368d6f6816f42b27c..7e2151c6cb665593878474e40de15c477ceb71e5 100644 --- a/examples/min/log.5Oct16.min.box.g++.1 +++ b/examples/min/log.27Nov18.min.box.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d Lennard-Jones melt and subsequent energy minimization, # followed by box relaxation to a target stress state # @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 800 atoms + Time spent = 0.000453234 secs mass 1 1.0 velocity all create 5.0 87287 loop geom @@ -40,13 +42,18 @@ thermo 100 run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 22 22 1 -Memory usage per processor = 2.47843 Mbytes + binsize = 1.4, bins = 22 22 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.056 | 3.056 | 3.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 @@ -59,20 +66,20 @@ Step Temp E_pair E_mol TotEng Press 800 3.3016275 -0.76569171 0 2.5318087 15.639335 900 3.4639203 -0.92788002 0 2.5317104 14.765912 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 -Loop time of 0.202646 on 1 procs for 1000 steps with 800 atoms +Loop time of 0.210142 on 1 procs for 1000 steps with 800 atoms -Performance: 2131796.155 tau/day, 4934.713 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2055749.118 tau/day, 4758.679 timesteps/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.12926 | 0.12926 | 0.12926 | 0.0 | 63.79 -Neigh | 0.051169 | 0.051169 | 0.051169 | 0.0 | 25.25 -Comm | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 2.22 -Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.05 -Modify | 0.011879 | 0.011879 | 0.011879 | 0.0 | 5.86 -Other | | 0.005755 | | | 2.84 +Pair | 0.12951 | 0.12951 | 0.12951 | 0.0 | 61.63 +Neigh | 0.053642 | 0.053642 | 0.053642 | 0.0 | 25.53 +Comm | 0.0062521 | 0.0062521 | 0.0062521 | 0.0 | 2.98 +Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.06 +Modify | 0.0142 | 0.0142 | 0.0142 | 0.0 | 6.76 +Other | | 0.006405 | | | 3.05 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -98,7 +105,7 @@ thermo 50 # atoms only minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.79078181 0 -0.79078181 12.79527 1050 0 -2.8361415 0 -2.8361415 -1.1950285 @@ -111,9 +118,9 @@ Step Temp E_pair E_mol TotEng Press 1400 0 -2.9131297 0 -2.9131297 -1.0962069 1450 0 -2.9167506 0 -2.9167506 -1.0259809 1475 0 -2.9169436 0 -2.9169436 -1.0125744 -Loop time of 0.232023 on 1 procs for 475 steps with 800 atoms +Loop time of 0.234897 on 1 procs for 475 steps with 800 atoms -100.0% CPU use with 1 MPI tasks x no OpenMP threads +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -127,12 +134,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.18865 | 0.18865 | 0.18865 | 0.0 | 81.30 -Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 9.00 -Comm | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 1.23 -Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 -Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.86 -Other | | 0.01758 | | | 7.58 +Pair | 0.18533 | 0.18533 | 0.18533 | 0.0 | 78.90 +Neigh | 0.02206 | 0.02206 | 0.02206 | 0.0 | 9.39 +Comm | 0.0041955 | 0.0041955 | 0.0041955 | 0.0 | 1.79 +Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05 +Modify | 0.002362 | 0.002362 | 0.002362 | 0.0 | 1.01 +Other | | 0.02084 | | | 8.87 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -156,7 +163,7 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin # anisotropic volume relaxation to hydrostatic target minimize 0.0 10.0e0 10000 100000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1475 0 -2.9169436 -1.0208231 -1.0043256 0.042048233 0 -2.9169436 1500 0 -2.9112018 1.4420862 1.4721681 0.065929095 -0.087730988 -2.9989327 @@ -164,9 +171,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1600 0 -2.924265 1.4545702 1.5281333 0.053590255 -0.12032598 -3.044591 1650 0 -2.9289538 1.4528452 1.5692678 0.038096542 -0.12516914 -3.054123 1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 -0.12731783 -3.060769 -Loop time of 0.109303 on 1 procs for 224 steps with 800 atoms +Loop time of 0.112146 on 1 procs for 224 steps with 800 atoms -99.7% CPU use with 1 MPI tasks x no OpenMP threads +97.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -180,12 +187,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.086675 | 0.086675 | 0.086675 | 0.0 | 79.30 -Neigh | 0.0040114 | 0.0040114 | 0.0040114 | 0.0 | 3.67 -Comm | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.95 -Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.09 -Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.78 -Other | | 0.01662 | | | 15.21 +Pair | 0.084376 | 0.084376 | 0.084376 | 0.0 | 75.24 +Neigh | 0.0042746 | 0.0042746 | 0.0042746 | 0.0 | 3.81 +Comm | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 1.37 +Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.11 +Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 1.00 +Other | | 0.02071 | | | 18.47 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -202,13 +209,13 @@ Dangerous builds = 0 fix 3 all box/relax aniso 1.5 vmax 1.0e-3 minimize 0.0 10.0 10000 100000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 0 -2.9334511 1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 9.09619e-05 -2.9335086 -Loop time of 0.000785828 on 1 procs for 1 steps with 800 atoms +Loop time of 0.000793934 on 1 procs for 1 steps with 800 atoms -127.3% CPU use with 1 MPI tasks x no OpenMP threads +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -222,12 +229,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 81.31 +Pair | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 77.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.76 +Comm | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.79 -Other | | 0.0001347 | | | 17.14 +Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.96 +Other | | 0.0001578 | | | 19.88 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -246,7 +253,7 @@ Dangerous builds = 0 fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 minimize 0.0 10.0 10000 100000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 -3.5527137e-17 -2.9335996 1750 0 -2.9306696 0.95043712 1.984164 0.04474671 -0.014282691 -2.9449523 @@ -254,9 +261,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1850 0 -2.935585 0.98224846 1.9920507 0.047038767 -0.021070874 -2.9566559 1900 0 -2.9380757 0.96811097 1.9677247 0.068809483 -0.024274947 -2.9623506 1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 -0.025108208 -2.9642387 -Loop time of 0.0971339 on 1 procs for 213 steps with 800 atoms +Loop time of 0.0997889 on 1 procs for 213 steps with 800 atoms -100.9% CPU use with 1 MPI tasks x no OpenMP threads +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -270,12 +277,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.076124 | 0.076124 | 0.076124 | 0.0 | 78.37 -Neigh | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 2.84 -Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.88 -Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.13 -Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.80 -Other | | 0.0165 | | | 16.98 +Pair | 0.074305 | 0.074305 | 0.074305 | 0.0 | 74.46 +Neigh | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 2.89 +Comm | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 1.30 +Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.16 +Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.91 +Other | | 0.02024 | | | 20.28 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -290,7 +297,7 @@ Neighbor list builds = 11 Dangerous builds = 0 minimize 0.0 1.0 10000 100000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 7.1054274e-17 -2.9391305 1950 0 -2.9397224 0.98880561 2.0105792 0.10042798 -0.0026601558 -2.9423825 @@ -382,9 +389,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 6250 0 -3.0378032 0.99964291 1.9971778 0.033045048 -0.037140636 -3.0749439 6300 0 -3.0377782 0.9965492 1.9980669 0.032201395 -0.037170252 -3.0749485 6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 -0.037163869 -3.0749493 -Loop time of 2.27089 on 1 procs for 4401 steps with 800 atoms +Loop time of 2.33993 on 1 procs for 4401 steps with 800 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -398,12 +405,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.8251 | 1.8251 | 1.8251 | 0.0 | 80.37 -Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 1.19 -Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 0.84 -Output | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.12 -Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.80 -Other | | 0.3786 | | | 16.67 +Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 76.54 +Neigh | 0.028373 | 0.028373 | 0.028373 | 0.0 | 1.21 +Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 1.26 +Output | 0.0037448 | 0.0037448 | 0.0037448 | 0.0 | 0.16 +Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.93 +Other | | 0.4657 | | | 19.90 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -418,7 +425,7 @@ Neighbor list builds = 109 Dangerous builds = 0 minimize 0.0 1.0e-2 10000 100000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 3.5527137e-17 -3.0377854 6350 0 -3.0377426 0.9995618 1.9997582 0.032364722 -4.5395813e-05 -3.037788 @@ -454,9 +461,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 7850 0 -3.0378352 1.0000397 2.0000524 0.033753896 -7.5318252e-05 -3.0379105 7900 0 -3.0378354 1.0000486 2.0000488 0.033742064 -7.5113089e-05 -3.0379105 7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 -7.491864e-05 -3.0379105 -Loop time of 0.831561 on 1 procs for 1590 steps with 800 atoms +Loop time of 0.85351 on 1 procs for 1590 steps with 800 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -470,12 +477,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 81.45 -Neigh | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 -Comm | 0.0065284 | 0.0065284 | 0.0065284 | 0.0 | 0.79 -Output | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.12 -Modify | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 0.81 -Other | | 0.1395 | | | 16.78 +Pair | 0.66264 | 0.66264 | 0.66264 | 0.0 | 77.64 +Neigh | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.06 +Comm | 0.010136 | 0.010136 | 0.010136 | 0.0 | 1.19 +Output | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.15 +Modify | 0.0080862 | 0.0080862 | 0.0080862 | 0.0 | 0.95 +Other | | 0.1709 | | | 20.02 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -494,7 +501,7 @@ Dangerous builds = 0 fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100 minimize 0.0 1.0e-4 10000 100000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 0 -3.0378356 7950 0 -3.0378364 1.000001 2.0000015 0.03373689 8.3404927e-07 -3.0378356 @@ -515,9 +522,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 8700 0 -3.0378364 1 1.9999997 0.033725586 4.9116894e-09 -3.0378364 8750 0 -3.0378364 0.99999991 2 0.033725386 7.3634181e-10 -3.0378364 8753 0 -3.0378364 1 2 0.033725385 -1.0901182e-09 -3.0378364 -Loop time of 0.445577 on 1 procs for 849 steps with 800 atoms +Loop time of 0.457836 on 1 procs for 849 steps with 800 atoms -99.9% CPU use with 1 MPI tasks x no OpenMP threads +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -531,12 +538,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 81.52 +Pair | 0.3559 | 0.3559 | 0.3559 | 0.0 | 77.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 0.78 -Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 -Modify | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.81 -Other | | 0.07469 | | | 16.76 +Comm | 0.0054362 | 0.0054362 | 0.0054362 | 0.0 | 1.19 +Output | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.15 +Modify | 0.004298 | 0.004298 | 0.004298 | 0.0 | 0.94 +Other | | 0.09149 | | | 19.98 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/min/log.5Oct16.min.box.g++.4 b/examples/min/log.27Nov18.min.box.g++.4 similarity index 84% rename from examples/min/log.5Oct16.min.box.g++.4 rename to examples/min/log.27Nov18.min.box.g++.4 index 090b5ad79cce044db4873812aa99d8530722fa05..f6dacb01293cd963cc0d0209a3eebc38cc27334c 100644 --- a/examples/min/log.5Oct16.min.box.g++.4 +++ b/examples/min/log.27Nov18.min.box.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d Lennard-Jones melt and subsequent energy minimization, # followed by box relaxation to a target stress state # @@ -14,6 +15,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 800 atoms + Time spent = 0.000339985 secs mass 1 1.0 velocity all create 5.0 87287 loop geom @@ -40,13 +42,18 @@ thermo 100 run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 22 22 1 -Memory usage per processor = 2.47676 Mbytes + binsize = 1.4, bins = 22 22 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.049 | 3.049 | 3.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 @@ -59,20 +66,20 @@ Step Temp E_pair E_mol TotEng Press 800 3.3016408 -0.76570603 0 2.5318077 15.639259 900 3.4621697 -0.92610292 0 2.5317391 14.773473 1000 3.3058424 -0.77076863 0 2.5309414 15.708171 -Loop time of 0.066087 on 4 procs for 1000 steps with 800 atoms +Loop time of 0.0739716 on 4 procs for 1000 steps with 800 atoms -Performance: 6536837.061 tau/day, 15131.567 timesteps/s -98.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5840081.570 tau/day, 13518.707 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.032169 | 0.032534 | 0.032995 | 0.2 | 49.23 -Neigh | 0.013092 | 0.013286 | 0.01348 | 0.1 | 20.10 -Comm | 0.011925 | 0.012799 | 0.013343 | 0.5 | 19.37 -Output | 0.00017333 | 0.00018448 | 0.00021172 | 0.1 | 0.28 -Modify | 0.0029421 | 0.0029953 | 0.0030239 | 0.1 | 4.53 -Other | | 0.004288 | | | 6.49 +Pair | 0.031443 | 0.032581 | 0.034717 | 0.7 | 44.04 +Neigh | 0.01403 | 0.014414 | 0.01483 | 0.2 | 19.49 +Comm | 0.013565 | 0.015975 | 0.01834 | 1.4 | 21.60 +Output | 0.00017476 | 0.00018531 | 0.00020695 | 0.0 | 0.25 +Modify | 0.0037742 | 0.0043355 | 0.0058382 | 1.3 | 5.86 +Other | | 0.006481 | | | 8.76 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 0 0 2 1 @@ -98,7 +105,7 @@ thermo 50 # atoms only minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0 -0.77076863 0 -0.77076863 12.920868 1050 0 -2.8318266 0 -2.8318266 -1.1892931 @@ -107,9 +114,9 @@ Step Temp E_pair E_mol TotEng Press 1200 0 -2.8831122 0 -2.8831122 -1.1004001 1250 0 -2.8877971 0 -2.8877971 -1.0596414 1300 0 -2.8887969 0 -2.8887969 -1.0448381 -Loop time of 0.0501025 on 4 procs for 300 steps with 800 atoms +Loop time of 0.0533715 on 4 procs for 300 steps with 800 atoms -99.8% CPU use with 4 MPI tasks x no OpenMP threads +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -123,12 +130,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.030059 | 0.030357 | 0.030755 | 0.2 | 60.59 -Neigh | 0.0037379 | 0.0037849 | 0.0038264 | 0.1 | 7.55 -Comm | 0.0061991 | 0.0067289 | 0.0071735 | 0.5 | 13.43 -Output | 7.3195e-05 | 7.7724e-05 | 8.9407e-05 | 0.1 | 0.16 -Modify | 0.00036192 | 0.00037038 | 0.00037956 | 0.0 | 0.74 -Other | | 0.008784 | | | 17.53 +Pair | 0.029885 | 0.031269 | 0.033625 | 0.8 | 58.59 +Neigh | 0.0038524 | 0.0040049 | 0.0040805 | 0.1 | 7.50 +Comm | 0.0062668 | 0.0087315 | 0.010314 | 1.7 | 16.36 +Output | 7.9632e-05 | 8.3268e-05 | 9.346e-05 | 0.0 | 0.16 +Modify | 0.00043797 | 0.00044793 | 0.00045705 | 0.0 | 0.84 +Other | | 0.008835 | | | 16.55 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 1 0 0 2 @@ -152,15 +159,15 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin # anisotropic volume relaxation to hydrostatic target minimize 0.0 10.0e0 10000 100000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969 1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503 1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587 1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446 -Loop time of 0.0163901 on 4 procs for 103 steps with 800 atoms +Loop time of 0.0172202 on 4 procs for 103 steps with 800 atoms -97.6% CPU use with 4 MPI tasks x no OpenMP threads +96.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -174,12 +181,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0086238 | 0.0087494 | 0.0088425 | 0.1 | 53.38 -Neigh | 0.00099087 | 0.0010223 | 0.0010412 | 0.1 | 6.24 -Comm | 0.0017323 | 0.0018613 | 0.002028 | 0.3 | 11.36 -Output | 7.3195e-05 | 7.4625e-05 | 7.8917e-05 | 0.0 | 0.46 -Modify | 9.7513e-05 | 0.00010496 | 0.00011063 | 0.1 | 0.64 -Other | | 0.004578 | | | 27.93 +Pair | 0.0085471 | 0.0087811 | 0.0090215 | 0.2 | 50.99 +Neigh | 0.0010307 | 0.0011456 | 0.0013525 | 0.4 | 6.65 +Comm | 0.0017407 | 0.0020964 | 0.0024772 | 0.6 | 12.17 +Output | 7.5102e-05 | 7.695e-05 | 8.1301e-05 | 0.0 | 0.45 +Modify | 0.00012064 | 0.0001241 | 0.00012684 | 0.0 | 0.72 +Other | | 0.004996 | | | 29.01 Nlocal: 200 ave 202 max 198 min Histogram: 1 0 0 0 0 2 0 0 0 1 @@ -196,13 +203,13 @@ Dangerous builds = 0 fix 3 all box/relax aniso 1.5 vmax 1.0e-3 minimize 0.0 10.0 10000 100000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558 1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714 -Loop time of 0.000319898 on 4 procs for 1 steps with 800 atoms +Loop time of 0.000330448 on 4 procs for 1 steps with 800 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -216,12 +223,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00016475 | 0.0001657 | 0.00016618 | 0.0 | 51.80 +Pair | 0.00016141 | 0.00016457 | 0.00016809 | 0.0 | 49.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 2.9802e-05 | 3.1531e-05 | 3.4094e-05 | 0.0 | 9.86 +Comm | 2.861e-05 | 3.3557e-05 | 3.7193e-05 | 0.0 | 10.16 Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 2.1458e-06 | 2.563e-06 | 3.3379e-06 | 0.0 | 0.80 -Other | | 0.0001201 | | | 37.54 +Modify | 2.1458e-06 | 2.3842e-06 | 2.6226e-06 | 0.0 | 0.72 +Other | | 0.0001299 | | | 39.32 Nlocal: 200 ave 202 max 197 min Histogram: 1 0 0 0 0 0 1 0 1 1 @@ -240,16 +247,16 @@ Dangerous builds = 0 fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 minimize 0.0 10.0 10000 100000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678 1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169 1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118 1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468 1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646 -Loop time of 0.0294311 on 4 procs for 188 steps with 800 atoms +Loop time of 0.0321782 on 4 procs for 188 steps with 800 atoms -101.1% CPU use with 4 MPI tasks x no OpenMP threads +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -263,12 +270,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.016194 | 0.016255 | 0.0163 | 0.0 | 55.23 -Neigh | 0.00050688 | 0.0005179 | 0.00053 | 0.0 | 1.76 -Comm | 0.0030935 | 0.0031458 | 0.0031939 | 0.1 | 10.69 -Output | 0.00011897 | 0.00012201 | 0.00013018 | 0.0 | 0.41 -Modify | 0.00016952 | 0.0001781 | 0.00018668 | 0.0 | 0.61 -Other | | 0.009212 | | | 31.30 +Pair | 0.015791 | 0.016377 | 0.01695 | 0.3 | 50.90 +Neigh | 0.00053954 | 0.00056165 | 0.00057793 | 0.0 | 1.75 +Comm | 0.0027378 | 0.0033152 | 0.0039263 | 0.8 | 10.30 +Output | 0.00014901 | 0.00015163 | 0.00015783 | 0.0 | 0.47 +Modify | 0.00021982 | 0.00022542 | 0.0002315 | 0.0 | 0.70 +Other | | 0.01155 | | | 35.88 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 0 0 2 1 @@ -283,7 +290,7 @@ Neighbor list builds = 8 Dangerous builds = 0 minimize 0.0 1.0 10000 100000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298 1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559 @@ -378,9 +385,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008 6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617 6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837 -Loop time of 0.833589 on 4 procs for 4538 steps with 800 atoms +Loop time of 0.937381 on 4 procs for 4538 steps with 800 atoms -99.7% CPU use with 4 MPI tasks x no OpenMP threads +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -394,12 +401,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.45739 | 0.47006 | 0.47928 | 1.2 | 56.39 -Neigh | 0.006587 | 0.0068482 | 0.0069439 | 0.2 | 0.82 -Comm | 0.089155 | 0.097262 | 0.11111 | 2.7 | 11.67 -Output | 0.0035946 | 0.0036807 | 0.0039296 | 0.2 | 0.44 -Modify | 0.0051167 | 0.0053424 | 0.005434 | 0.2 | 0.64 -Other | | 0.2504 | | | 30.04 +Pair | 0.45297 | 0.47262 | 0.48939 | 2.1 | 50.42 +Neigh | 0.0071242 | 0.0072536 | 0.0073645 | 0.1 | 0.77 +Comm | 0.12672 | 0.1453 | 0.17041 | 4.8 | 15.50 +Output | 0.0040541 | 0.0063651 | 0.013254 | 5.0 | 0.68 +Modify | 0.0063808 | 0.0065207 | 0.0066283 | 0.1 | 0.70 +Other | | 0.2993 | | | 31.93 Nlocal: 200 ave 203 max 197 min Histogram: 1 0 0 1 0 0 1 0 0 1 @@ -414,7 +421,7 @@ Neighbor list builds = 104 Dangerous builds = 0 minimize 0.0 1.0e-2 10000 100000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384 6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608 @@ -448,9 +455,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949 7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949 7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949 -Loop time of 0.279601 on 4 procs for 1477 steps with 800 atoms +Loop time of 0.311816 on 4 procs for 1477 steps with 800 atoms -99.9% CPU use with 4 MPI tasks x no OpenMP threads +96.2% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -464,12 +471,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.15759 | 0.16061 | 0.16246 | 0.5 | 57.44 +Pair | 0.16143 | 0.16413 | 0.16779 | 0.6 | 52.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.026405 | 0.029149 | 0.033293 | 1.5 | 10.43 -Output | 0.0011969 | 0.0012203 | 0.0012867 | 0.1 | 0.44 -Modify | 0.0017877 | 0.0018381 | 0.0019131 | 0.1 | 0.66 -Other | | 0.08679 | | | 31.04 +Comm | 0.03717 | 0.042433 | 0.05037 | 2.5 | 13.61 +Output | 0.0012872 | 0.0017485 | 0.0031171 | 1.9 | 0.56 +Modify | 0.0022309 | 0.0022756 | 0.002321 | 0.1 | 0.73 +Other | | 0.1012 | | | 32.46 Nlocal: 200 ave 203 max 197 min Histogram: 1 0 0 1 0 0 1 0 0 1 @@ -488,7 +495,7 @@ Dangerous builds = 0 fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100 minimize 0.0 1.0e-4 10000 100000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527 7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527 @@ -504,9 +511,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin 8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532 8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532 8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532 -Loop time of 0.118568 on 4 procs for 594 steps with 800 atoms +Loop time of 0.129036 on 4 procs for 594 steps with 800 atoms -99.7% CPU use with 4 MPI tasks x no OpenMP threads +95.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance @@ -520,12 +527,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.063769 | 0.065702 | 0.068746 | 0.7 | 55.41 +Pair | 0.06542 | 0.066275 | 0.068163 | 0.4 | 51.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011877 | 0.015052 | 0.017311 | 1.6 | 12.69 -Output | 0.0004735 | 0.00048357 | 0.00051045 | 0.1 | 0.41 -Modify | 0.00073504 | 0.00075912 | 0.00081396 | 0.1 | 0.64 -Other | | 0.03657 | | | 30.84 +Comm | 0.015691 | 0.016819 | 0.018781 | 0.9 | 13.03 +Output | 0.00052595 | 0.00067312 | 0.0011091 | 0.0 | 0.52 +Modify | 0.00091577 | 0.0009293 | 0.0009408 | 0.0 | 0.72 +Other | | 0.04434 | | | 34.36 Nlocal: 200 ave 203 max 197 min Histogram: 1 0 0 1 0 0 1 0 0 1 diff --git a/examples/min/log.5Oct16.min.g++.1 b/examples/min/log.27Nov18.min.g++.1 similarity index 73% rename from examples/min/log.5Oct16.min.g++.1 rename to examples/min/log.27Nov18.min.g++.1 index 9d386932749c58f5f91ed3802d63d3a7b10b323c..98c3ca3b930b3011095b36859aef65637e165b1a 100644 --- a/examples/min/log.5Oct16.min.g++.1 +++ b/examples/min/log.27Nov18.min.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d Lennard-Jones melt and subsequent energy minimization units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 800 atoms + Time spent = 0.000434637 secs mass 1 1.0 velocity all create 5.0 87287 loop geom @@ -39,13 +41,18 @@ thermo 100 run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 22 22 1 -Memory usage per processor = 2.47843 Mbytes + binsize = 1.4, bins = 22 22 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.056 | 3.056 | 3.056 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 @@ -58,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press 800 3.3016275 -0.76569171 0 2.5318087 15.639335 900 3.4639203 -0.92788002 0 2.5317104 14.765912 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 -Loop time of 0.201747 on 1 procs for 1000 steps with 800 atoms +Loop time of 0.206744 on 1 procs for 1000 steps with 800 atoms -Performance: 2141296.412 tau/day, 4956.705 timesteps/s -99.6% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 2089538.727 tau/day, 4836.895 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.12879 | 0.12879 | 0.12879 | 0.0 | 63.84 -Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 25.30 -Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 2.17 -Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04 -Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 5.87 -Other | | 0.005622 | | | 2.79 +Pair | 0.12643 | 0.12643 | 0.12643 | 0.0 | 61.15 +Neigh | 0.053694 | 0.053694 | 0.053694 | 0.0 | 25.97 +Comm | 0.0061328 | 0.0061328 | 0.0061328 | 0.0 | 2.97 +Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.06 +Modify | 0.014107 | 0.014107 | 0.014107 | 0.0 | 6.82 +Other | | 0.006263 | | | 3.03 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -91,7 +98,7 @@ neigh_modify delay 0 every 1 check yes thermo 50 minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 3.60343 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3256788 -0.79078181 0 2.5307399 15.599298 1050 3.3256788 -2.8361415 0 0.48538014 1.6090001 @@ -104,9 +111,9 @@ Step Temp E_pair E_mol TotEng Press 1400 3.3256788 -2.9131297 0 0.40839199 1.7078217 1450 3.3256788 -2.9167506 0 0.40477104 1.7780477 1475 3.3256788 -2.9169436 0 0.4045781 1.7914542 -Loop time of 0.231352 on 1 procs for 475 steps with 800 atoms +Loop time of 0.233542 on 1 procs for 475 steps with 800 atoms -99.8% CPU use with 1 MPI tasks x no OpenMP threads +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -120,12 +127,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.29 -Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 9.03 -Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 1.21 -Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03 -Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.90 -Other | | 0.01745 | | | 7.54 +Pair | 0.18404 | 0.18404 | 0.18404 | 0.0 | 78.80 +Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 9.44 +Comm | 0.0040922 | 0.0040922 | 0.0040922 | 0.0 | 1.75 +Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.04 +Modify | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 1.01 +Other | | 0.0209 | | | 8.95 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/min/log.5Oct16.min.g++.4 b/examples/min/log.27Nov18.min.g++.4 similarity index 71% rename from examples/min/log.5Oct16.min.g++.4 rename to examples/min/log.27Nov18.min.g++.4 index c58633b77c8bebe554ae62c8a0dcfbc53aa5bdd4..43171cd28db394610c736aadd1d64059bea43594 100644 --- a/examples/min/log.5Oct16.min.g++.4 +++ b/examples/min/log.27Nov18.min.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d Lennard-Jones melt and subsequent energy minimization units lj @@ -13,6 +14,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919) 2 by 2 by 1 MPI processor grid create_atoms 1 box Created 800 atoms + Time spent = 0.000340223 secs mass 1 1.0 velocity all create 5.0 87287 loop geom @@ -39,13 +41,18 @@ thermo 100 run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 22 22 1 -Memory usage per processor = 2.47676 Mbytes + binsize = 1.4, bins = 22 22 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.049 | 3.049 | 3.049 Mbytes Step Temp E_pair E_mol TotEng Press 0 5 -2.461717 0 2.532033 5.0190509 100 3.2788864 -0.74311698 0 2.5316708 15.912832 @@ -58,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press 800 3.3016408 -0.76570603 0 2.5318077 15.639259 900 3.4621697 -0.92610292 0 2.5317391 14.773473 1000 3.3058424 -0.77076863 0 2.5309414 15.708171 -Loop time of 0.162444 on 4 procs for 1000 steps with 800 atoms +Loop time of 0.0730537 on 4 procs for 1000 steps with 800 atoms -Performance: 2659379.051 tau/day, 6155.970 timesteps/s -78.3% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 5913456.756 tau/day, 13688.557 timesteps/s +95.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.032602 | 0.033969 | 0.034999 | 0.5 | 20.91 -Neigh | 0.013433 | 0.013719 | 0.013862 | 0.1 | 8.45 -Comm | 0.08291 | 0.088224 | 0.099287 | 2.2 | 54.31 -Output | 0.00084209 | 0.00093055 | 0.00097394 | 0.2 | 0.57 -Modify | 0.0030942 | 0.0033001 | 0.0035179 | 0.3 | 2.03 -Other | | 0.0223 | | | 13.73 +Pair | 0.031481 | 0.031893 | 0.032234 | 0.2 | 43.66 +Neigh | 0.014234 | 0.014466 | 0.014672 | 0.1 | 19.80 +Comm | 0.017078 | 0.01775 | 0.018055 | 0.3 | 24.30 +Output | 0.00017548 | 0.00027454 | 0.00056386 | 0.0 | 0.38 +Modify | 0.0038447 | 0.0038754 | 0.0038893 | 0.0 | 5.30 +Other | | 0.004795 | | | 6.56 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 0 0 2 1 @@ -91,7 +98,7 @@ neigh_modify delay 0 every 1 check yes thermo 50 minimize 1.0e-6 0.001 1000 10000 -Memory usage per processor = 3.60176 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes Step Temp E_pair E_mol TotEng Press 1000 3.3058424 -0.77076863 0 2.5309414 15.708171 1050 3.3058424 -2.8318266 0 0.46988351 1.5980106 @@ -100,9 +107,9 @@ Step Temp E_pair E_mol TotEng Press 1200 3.3058424 -2.8831122 0 0.41859789 1.6869035 1250 3.3058424 -2.8877971 0 0.413913 1.7276622 1300 3.3058424 -2.8887969 0 0.41291311 1.7424655 -Loop time of 0.048058 on 4 procs for 300 steps with 800 atoms +Loop time of 0.055995 on 4 procs for 300 steps with 800 atoms -98.8% CPU use with 4 MPI tasks x no OpenMP threads +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -116,12 +123,12 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.03076 | 0.031581 | 0.032226 | 0.3 | 65.71 -Neigh | 0.0037913 | 0.0038914 | 0.0039353 | 0.1 | 8.10 -Comm | 0.004194 | 0.0049016 | 0.0058777 | 1.0 | 10.20 -Output | 6.3181e-05 | 6.6817e-05 | 7.7009e-05 | 0.1 | 0.14 -Modify | 0.00035 | 0.00036556 | 0.0003829 | 0.1 | 0.76 -Other | | 0.007252 | | | 15.09 +Pair | 0.029709 | 0.030492 | 0.031057 | 0.3 | 54.45 +Neigh | 0.0040245 | 0.0042111 | 0.0046084 | 0.4 | 7.52 +Comm | 0.010827 | 0.011703 | 0.012587 | 0.6 | 20.90 +Output | 9.8228e-05 | 0.00024104 | 0.00066733 | 0.0 | 0.43 +Modify | 0.0004456 | 0.00045222 | 0.00045633 | 0.0 | 0.81 +Other | | 0.008895 | | | 15.89 Nlocal: 200 ave 202 max 196 min Histogram: 1 0 0 0 0 0 1 0 0 2 diff --git a/examples/msst/log.5Oct16.msst.g++.1 b/examples/msst/log.27Nov18.msst.g++.1 similarity index 79% rename from examples/msst/log.5Oct16.msst.g++.1 rename to examples/msst/log.27Nov18.msst.g++.1 index 64af9958968bbbaeac68070cc059be6c952b033a..4b18e67702697132f5be95737399c33e0155fc40 100644 --- a/examples/msst/log.5Oct16.msst.g++.1 +++ b/examples/msst/log.27Nov18.msst.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # LJ test of msst shock dynamics # Energy in eV, time in ps, distance in angstroms. @@ -20,6 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) 1 by 1 by 1 MPI processor grid create_atoms 1 region box1 Created 23328 atoms + Time spent = 0.00902033 secs mass 1 40.00 @@ -37,13 +39,18 @@ thermo 10 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 17 17 17 -Memory usage per processor = 8.03726 Mbytes + binsize = 6, bins = 17 17 17 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 17.86 | 17.86 | 17.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 600 -1943.9014 0 -134.75058 992.06384 10 586.44651 -1917.3971 0 -149.11346 1306.17 @@ -56,20 +63,20 @@ Step Temp E_pair E_mol TotEng Press 80 300.28534 -1056.589 0 -151.15321 8324.8812 90 305.83368 -1073.3097 0 -151.14426 8175.2478 100 304.06857 -1067.9843 0 -151.14112 8191.234 -Loop time of 3.5066 on 1 procs for 100 steps with 23328 atoms +Loop time of 3.49498 on 1 procs for 100 steps with 23328 atoms -Performance: 4.928 ns/day, 4.870 hours/ns, 28.518 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 4.944 ns/day, 4.854 hours/ns, 28.612 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3534 | 3.3534 | 3.3534 | 0.0 | 95.63 -Neigh | 0.066456 | 0.066456 | 0.066456 | 0.0 | 1.90 -Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 0.56 -Output | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.03 -Modify | 0.037752 | 0.037752 | 0.037752 | 0.0 | 1.08 -Other | | 0.02825 | | | 0.81 +Pair | 3.354 | 3.354 | 3.354 | 0.0 | 95.97 +Neigh | 0.074059 | 0.074059 | 0.074059 | 0.0 | 2.12 +Comm | 0.020118 | 0.020118 | 0.020118 | 0.0 | 0.58 +Output | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.03 +Modify | 0.034063 | 0.034063 | 0.034063 | 0.0 | 0.97 +Other | | 0.01168 | | | 0.33 Nlocal: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -118,7 +125,7 @@ Fix MSST v0 = 8.97521e+05 Fix MSST p0 = 8.10679e+03 Fix MSST e0 = to be -1.51141e+02 Fix MSST initial strain rate of -3.20112e-02 established by reducing temperature by factor of 1.00000e-02 -Memory usage per processor = 8.04369 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 100 301.02788 907.67474 -1058.8159 96.4602 96.4602 96.4602 8242.1214 8202.9779 8095.8693 -151.14112 1.5203428 -10.919311 0 0 9.1684318 110 297.71411 897.68288 -1048.8859 96.4602 96.4602 96.399397 8347.6253 8303.7121 8220.7572 -151.20299 1.439058 28.652258 0.017649501 -0.55980494 5.7336721 @@ -131,20 +138,20 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg 180 304.99 919.62151 -1071.3588 96.4602 96.4602 96.022824 8461.5542 8343.1436 8484.9824 -151.73733 0.99203387 -235.51793 0.12695926 -4.4693063 -15.685622 190 305.1148 919.99782 -1071.7807 96.4602 96.4602 95.9748 8498.7562 8371.4217 8514.4473 -151.78288 0.93937416 -273.43964 0.1408996 -5.0266132 -18.403999 200 306.45829 924.0488 -1075.8787 96.4602 96.4602 95.927931 8488.9509 8385.2408 8529.6443 -151.82991 0.88654815 -324.00777 0.15450451 -5.583645 -21.055149 -Loop time of 4.74363 on 1 procs for 100 steps with 23328 atoms +Loop time of 5.50267 on 1 procs for 100 steps with 23328 atoms -Performance: 3.643 ns/day, 6.588 hours/ns, 21.081 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3.140 ns/day, 7.643 hours/ns, 18.173 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.366 | 3.366 | 3.366 | 0.0 | 70.96 -Neigh | 0.13476 | 0.13476 | 0.13476 | 0.0 | 2.84 -Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 0.37 -Output | 0.011465 | 0.011465 | 0.011465 | 0.0 | 0.24 -Modify | 1.1866 | 1.1866 | 1.1866 | 0.0 | 25.01 -Other | | 0.02743 | | | 0.58 +Pair | 4.7512 | 4.7512 | 4.7512 | 0.0 | 86.34 +Neigh | 0.14916 | 0.14916 | 0.14916 | 0.0 | 2.71 +Comm | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.38 +Output | 0.010999 | 0.010999 | 0.010999 | 0.0 | 0.20 +Modify | 0.55965 | 0.55965 | 0.55965 | 0.0 | 10.17 +Other | | 0.01089 | | | 0.20 Nlocal: 23328 ave 23328 max 23328 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -157,4 +164,4 @@ Total # of neighbors = 2183494 Ave neighs/atom = 93.5997 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:09 diff --git a/examples/msst/log.5Oct16.msst.g++.4 b/examples/msst/log.27Nov18.msst.g++.4 similarity index 79% rename from examples/msst/log.5Oct16.msst.g++.4 rename to examples/msst/log.27Nov18.msst.g++.4 index 6026141acea6566481e2c771e59c04c89f8fa7e4..c2ed0fcb5e4226cd090fd14eb3a64bb6f94edaad 100644 --- a/examples/msst/log.5Oct16.msst.g++.4 +++ b/examples/msst/log.27Nov18.msst.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # LJ test of msst shock dynamics # Energy in eV, time in ps, distance in angstroms. @@ -20,6 +21,7 @@ Created orthogonal box = (0 0 0) to (96.4602 96.4602 96.4602) 1 by 2 by 2 MPI processor grid create_atoms 1 region box1 Created 23328 atoms + Time spent = 0.00104165 secs mass 1 40.00 @@ -37,13 +39,18 @@ thermo 10 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 17 17 17 -Memory usage per processor = 5.24184 Mbytes + binsize = 6, bins = 17 17 17 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.784 | 7.784 | 7.784 Mbytes Step Temp E_pair E_mol TotEng Press 0 600 -1943.9014 0 -134.75058 992.06384 10 586.47212 -1917.4465 0 -149.08565 1305.7368 @@ -56,20 +63,20 @@ Step Temp E_pair E_mol TotEng Press 80 299.37658 -1053.8476 0 -151.1519 8352.9467 90 304.24026 -1068.4941 0 -151.13319 8218.1594 100 301.9683 -1061.6332 0 -151.12284 8244.1277 -Loop time of 0.933851 on 4 procs for 100 steps with 23328 atoms +Loop time of 0.978562 on 4 procs for 100 steps with 23328 atoms -Performance: 18.504 ns/day, 1.297 hours/ns, 107.083 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 17.659 ns/day, 1.359 hours/ns, 102.191 timesteps/s +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.83046 | 0.85727 | 0.86953 | 1.7 | 91.80 -Neigh | 0.01685 | 0.017314 | 0.017519 | 0.2 | 1.85 -Comm | 0.028471 | 0.041764 | 0.070721 | 8.3 | 4.47 -Output | 0.00049806 | 0.00062126 | 0.00067735 | 0.3 | 0.07 -Modify | 0.0090787 | 0.009689 | 0.0099437 | 0.4 | 1.04 -Other | | 0.007188 | | | 0.77 +Pair | 0.86406 | 0.88129 | 0.89922 | 1.4 | 90.06 +Neigh | 0.019231 | 0.019453 | 0.019816 | 0.2 | 1.99 +Comm | 0.043947 | 0.06197 | 0.079005 | 5.1 | 6.33 +Output | 0.00057197 | 0.00082499 | 0.0015628 | 0.0 | 0.08 +Modify | 0.0091414 | 0.0092927 | 0.0094769 | 0.1 | 0.95 +Other | | 0.005727 | | | 0.59 Nlocal: 5832 ave 5850 max 5813 min Histogram: 1 0 0 0 1 1 0 0 0 1 @@ -118,7 +125,7 @@ Fix MSST v0 = 8.97521e+05 Fix MSST p0 = 8.18624e+03 Fix MSST e0 = to be -1.51123e+02 Fix MSST initial strain rate of -3.19005e-02 established by reducing temperature by factor of 1.00000e-02 -Memory usage per processor = 5.24184 Mbytes +Per MPI rank memory allocation (min/avg/max) = 8.534 | 8.534 | 8.534 Mbytes Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 100 298.94862 901.40524 -1052.5281 96.4602 96.4602 96.4602 8270.9151 8253.4662 8175.4946 -151.12284 1.5098415 -10.744684 0 0 9.1051034 110 296.49826 894.01679 -1045.224 96.4602 96.4602 96.399609 8338.4937 8340.5504 8294.9909 -151.20723 1.4327442 23.73173 0.017588167 -0.55980562 5.6560557 @@ -131,20 +138,20 @@ Step Temp KinEng PotEng Lx Ly Lz Pxx Pyy Pzz TotEng v_dhug v_dray v_lgr_vel v_lg 180 305.86343 922.25514 -1073.9633 96.4602 96.4602 96.023049 8345.1853 8432.5201 8461.3276 -151.70813 0.97863988 -338.30793 0.12689398 -4.4693274 -15.815462 190 307.44054 927.01052 -1078.7892 96.4602 96.4602 95.9747 8368.4081 8427.5109 8450.584 -151.77867 0.92329631 -416.89333 0.1409285 -5.0266346 -18.541801 200 308.43619 930.01265 -1081.8521 96.4602 96.4602 95.927349 8393.2058 8443.1265 8454.6733 -151.83947 0.8723277 -479.24592 0.1546734 -5.5836644 -21.20378 -Loop time of 1.23008 on 4 procs for 100 steps with 23328 atoms +Loop time of 1.57102 on 4 procs for 100 steps with 23328 atoms -Performance: 14.048 ns/day, 1.708 hours/ns, 81.295 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 10.999 ns/day, 2.182 hours/ns, 63.653 timesteps/s +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.83631 | 0.84345 | 0.85189 | 0.8 | 68.57 -Neigh | 0.033866 | 0.03409 | 0.034339 | 0.1 | 2.77 -Comm | 0.029796 | 0.038609 | 0.045779 | 3.5 | 3.14 -Output | 0.0036259 | 0.0036446 | 0.0036905 | 0.0 | 0.30 -Modify | 0.30399 | 0.30447 | 0.30495 | 0.1 | 24.75 -Other | | 0.00582 | | | 0.47 +Pair | 1.2237 | 1.2543 | 1.3264 | 3.7 | 79.84 +Neigh | 0.038648 | 0.039684 | 0.041811 | 0.6 | 2.53 +Comm | 0.026617 | 0.10771 | 0.14194 | 14.3 | 6.86 +Output | 0.0035126 | 0.0045422 | 0.0076261 | 2.6 | 0.29 +Modify | 0.15787 | 0.15969 | 0.16403 | 0.6 | 10.16 +Other | | 0.005042 | | | 0.32 Nlocal: 5832 ave 5874 max 5803 min Histogram: 2 0 0 0 0 1 0 0 0 1 diff --git a/examples/nb3b/log.5Oct16.nb3b.g++.1 b/examples/nb3b/log.27Nov18.nb3b.g++.1 similarity index 71% rename from examples/nb3b/log.5Oct16.nb3b.g++.1 rename to examples/nb3b/log.27Nov18.nb3b.g++.1 index a156b3400c40924a79d7ab2053e5a972826640f9..d4a8cffc42f490b8eb3714d8c9f07017d72e8df3 100644 --- a/examples/nb3b/log.5Oct16.nb3b.g++.1 +++ b/examples/nb3b/log.27Nov18.nb3b.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # test of NB3B pair style with pair hybrid and KSpace solver units real @@ -57,26 +58,46 @@ thermo 50 ### Minimize forces in structure ### minimize 1.0e-06 1.0e-08 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) EwaldDisp initialization ... -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) - G vector = 0.269426 -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) + G vector = 0.269426 accuracy = 0.0332064 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) Neighbor list info ... - 4 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 4 4 4 + binsize = 6, bins = 4 4 4 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair nb3b/harmonic, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair lj/cut/coul/long, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) pair nb3b/harmonic, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (4) pair lj/cut/coul/long, perpetual, copy from (2) + attributes: half, newton on + pair build: copy + stencil: none + bin: none vectors: nbox = 6, nkvec = 478 -Memory usage per processor = 17.039 Mbytes +Per MPI rank memory allocation (min/avg/max) = 32.37 | 32.37 | 32.37 Mbytes Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229 -Loop time of 0.434716 on 1 procs for 4 steps with 1400 atoms +Loop time of 0.562063 on 1 procs for 4 steps with 1400 atoms -98.4% CPU use with 1 MPI tasks x no OpenMP threads +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -90,14 +111,14 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.35925 | 0.35925 | 0.35925 | 0.0 | 82.64 -Bond | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.07 -Kspace | 0.074097 | 0.074097 | 0.074097 | 0.0 | 17.04 +Pair | 0.47517 | 0.47517 | 0.47517 | 0.0 | 84.54 +Bond | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.04 +Kspace | 0.085509 | 0.085509 | 0.085509 | 0.0 | 15.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.14 +Comm | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0004592 | | | 0.11 +Other | | 0.0004046 | | | 0.07 Nlocal: 1400 ave 1400 max 1400 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -123,38 +144,31 @@ fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0 run 100 EwaldDisp initialization ... -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) - G vector = 0.269426 -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) -Neighbor list info ... - 4 neighbor list requests - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6 -> bins = 4 4 4 -Memory usage per processor = 16.664 Mbytes +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) + G vector = 0.269426 accuracy = 0.0332064 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) +Per MPI rank memory allocation (min/avg/max) = 31.99 | 31.99 | 31.99 Mbytes Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229 50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229 100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229 104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229 -Loop time of 7.88523 on 1 procs for 100 steps with 1400 atoms +Loop time of 10.7036 on 1 procs for 100 steps with 1400 atoms -Performance: 1.096 ns/day, 21.903 hours/ns, 12.682 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.807 ns/day, 29.732 hours/ns, 9.343 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.9318 | 6.9318 | 6.9318 | 0.0 | 87.91 -Bond | 0.0063558 | 0.0063558 | 0.0063558 | 0.0 | 0.08 -Kspace | 0.81841 | 0.81841 | 0.81841 | 0.0 | 10.38 -Neigh | 0.1015 | 0.1015 | 0.1015 | 0.0 | 1.29 -Comm | 0.013201 | 0.013201 | 0.013201 | 0.0 | 0.17 -Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.00 -Modify | 0.0064344 | 0.0064344 | 0.0064344 | 0.0 | 0.08 -Other | | 0.007411 | | | 0.09 +Pair | 9.5983 | 9.5983 | 9.5983 | 0.0 | 89.67 +Bond | 0.0037653 | 0.0037653 | 0.0037653 | 0.0 | 0.04 +Kspace | 0.95057 | 0.95057 | 0.95057 | 0.0 | 8.88 +Neigh | 0.11977 | 0.11977 | 0.11977 | 0.0 | 1.12 +Comm | 0.018144 | 0.018144 | 0.018144 | 0.0 | 0.17 +Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 +Modify | 0.0061135 | 0.0061135 | 0.0061135 | 0.0 | 0.06 +Other | | 0.006855 | | | 0.06 Nlocal: 1400 ave 1400 max 1400 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -170,4 +184,4 @@ Ave neighs/atom = 850.439 Ave special neighs/atom = 0.8 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:08 +Total wall time: 0:00:11 diff --git a/examples/nb3b/log.5Oct16.nb3b.g++.4 b/examples/nb3b/log.27Nov18.nb3b.g++.4 similarity index 71% rename from examples/nb3b/log.5Oct16.nb3b.g++.4 rename to examples/nb3b/log.27Nov18.nb3b.g++.4 index f63a40486d6639db7efd35c2f370e0ff3dcb6cad..e2c1f778443ed72d6551210f7f3a3b0f4ae4b46b 100644 --- a/examples/nb3b/log.5Oct16.nb3b.g++.4 +++ b/examples/nb3b/log.27Nov18.nb3b.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # test of NB3B pair style with pair hybrid and KSpace solver units real @@ -57,26 +58,46 @@ thermo 50 ### Minimize forces in structure ### minimize 1.0e-06 1.0e-08 1000 10000 -WARNING: Resetting reneighboring criteria during minimization (../min.cpp:168) +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) EwaldDisp initialization ... -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) - G vector = 0.269426 -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) + G vector = 0.269426 accuracy = 0.0332064 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) Neighbor list info ... - 4 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 4 4 4 + binsize = 6, bins = 4 4 4 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair nb3b/harmonic, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair lj/cut/coul/long, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) pair nb3b/harmonic, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (4) pair lj/cut/coul/long, perpetual, copy from (2) + attributes: half, newton on + pair build: copy + stencil: none + bin: none vectors: nbox = 6, nkvec = 478 -Memory usage per processor = 16.9507 Mbytes +Per MPI rank memory allocation (min/avg/max) = 20.64 | 21.18 | 22.02 Mbytes Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume 0 -61505.983 0 0 -61505.983 198.11978 0 0 0 5426.6842 -20935.868 -46194.919 979.72822 22.5907 22.359 23.4708 0 0 0 11855.229 4 -61506.604 0 0 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 1657.43 22.5907 22.359 23.4708 0 0 0 11855.229 -Loop time of 0.129448 on 4 procs for 4 steps with 1400 atoms +Loop time of 0.164255 on 4 procs for 4 steps with 1400 atoms -99.4% CPU use with 4 MPI tasks x no OpenMP threads +99.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance @@ -90,14 +111,14 @@ Minimization stats: MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.082641 | 0.0934 | 0.10605 | 3.3 | 72.15 -Bond | 7.2002e-05 | 7.9215e-05 | 8.6546e-05 | 0.1 | 0.06 -Kspace | 0.021445 | 0.032612 | 0.04218 | 4.9 | 25.19 +Pair | 0.11101 | 0.12473 | 0.13747 | 3.3 | 75.93 +Bond | 5.8889e-05 | 6.2823e-05 | 6.6757e-05 | 0.0 | 0.04 +Kspace | 0.025273 | 0.036047 | 0.047969 | 5.3 | 21.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0015318 | 0.0030052 | 0.0042045 | 2.1 | 2.32 +Comm | 0.001081 | 0.0030527 | 0.0048478 | 2.8 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0.0003518 | | | 0.27 +Other | | 0.000367 | | | 0.22 Nlocal: 350 ave 399 max 305 min Histogram: 1 1 0 0 0 0 0 0 1 1 @@ -123,38 +144,31 @@ fix 2 all temp/rescale 10 298.0 298.0 25.0 1.0 run 100 EwaldDisp initialization ... -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) - G vector = 0.269426 -WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (../pair.cpp:216) -Neighbor list info ... - 4 neighbor list requests - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 12 - ghost atom cutoff = 12 - binsize = 6 -> bins = 4 4 4 -Memory usage per processor = 16.5757 Mbytes +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) + G vector = 0.269426 accuracy = 0.0332064 +WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:218) +Per MPI rank memory allocation (min/avg/max) = 20.26 | 20.8 | 21.65 Mbytes Step TotEng KinEng Temp PotEng E_bond E_angle E_dihed E_impro E_vdwl E_coul E_long Press Lx Ly Lz Xy Xz Yz Volume 4 -60263.898 1242.7057 298 -61506.604 198.69671 0 0 0 5460.0893 -20970.348 -46195.042 6449.1472 22.5907 22.359 23.4708 0 0 0 11855.229 50 -58769.885 1186.4036 284.49881 -59956.289 309.92499 0 0 0 6168.8458 -20249.062 -46185.998 21737.807 22.5907 22.359 23.4708 0 0 0 11855.229 100 -58865.196 1242.7057 298 -60107.902 371.56168 0 0 0 6422.4016 -20716.005 -46185.86 22887.006 22.5907 22.359 23.4708 0 0 0 11855.229 104 -58865.334 1260.1244 302.177 -60125.458 386.24491 0 0 0 6377.3686 -20705.327 -46183.745 19154.01 22.5907 22.359 23.4708 0 0 0 11855.229 -Loop time of 2.3186 on 4 procs for 100 steps with 1400 atoms +Loop time of 3.0299 on 4 procs for 100 steps with 1400 atoms -Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2.852 ns/day, 8.416 hours/ns, 33.004 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.7054 | 1.8352 | 1.9875 | 8.4 | 79.15 -Bond | 0.0015972 | 0.0017807 | 0.0019476 | 0.3 | 0.08 -Kspace | 0.21511 | 0.22245 | 0.23383 | 1.6 | 9.59 -Neigh | 0.026175 | 0.026182 | 0.026186 | 0.0 | 1.13 -Comm | 0.062151 | 0.21516 | 0.34573 | 24.7 | 9.28 -Output | 0.0001421 | 0.00016701 | 0.00020218 | 0.2 | 0.01 -Modify | 0.0021067 | 0.0031134 | 0.0037572 | 1.2 | 0.13 -Other | | 0.01456 | | | 0.63 +Pair | 2.424 | 2.5288 | 2.6552 | 6.3 | 83.46 +Bond | 0.0011241 | 0.0011699 | 0.0011907 | 0.1 | 0.04 +Kspace | 0.24584 | 0.25484 | 0.26259 | 1.5 | 8.41 +Neigh | 0.031059 | 0.031067 | 0.031075 | 0.0 | 1.03 +Comm | 0.070014 | 0.19745 | 0.30262 | 22.7 | 6.52 +Output | 0.00011683 | 0.0002265 | 0.00050616 | 0.0 | 0.01 +Modify | 0.0022085 | 0.0030763 | 0.0039916 | 1.3 | 0.10 +Other | | 0.01331 | | | 0.44 Nlocal: 350 ave 357 max 340 min Histogram: 1 0 0 0 0 0 1 1 0 1 @@ -170,4 +184,4 @@ Ave neighs/atom = 850.439 Ave special neighs/atom = 0.8 Neighbor list builds = 2 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:03 diff --git a/examples/nemd/log.27Nov18.nemd.g++.1 b/examples/nemd/log.27Nov18.nemd.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..c0989db969672766bfd6ea10b8ccd2c7c059eeed --- /dev/null +++ b/examples/nemd/log.27Nov18.nemd.g++.1 @@ -0,0 +1,137 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2 + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 160 atoms + Time spent = 0.000332355 secs +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 +fix 2 all deform 1 xy erate 0.01 remap v + +#dump 1 all custom 5000 dump.nemd id type x y z + +#dump 2 all image 1000 image.*.jpg type type adiam 1.2 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type adiam 1.2 +#dump_modify 3 pad 5 + +thermo 1000 + +run 50000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 24 19 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/2d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.065 | 3.065 | 3.065 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.1326992 0.25863754 0 1.3842573 6.0588079 189.52855 + 2000 0.99104643 0.37634349 0 1.3611959 7.8993387 189.52855 + 3000 1.0749743 0.21908728 0 1.2873429 6.2659517 189.52855 + 4000 1.0986742 0.27147022 0 1.3632777 5.8778262 189.52855 + 5000 1.071838 0.23413372 0 1.2992728 5.9120887 189.52855 + 6000 1.0013194 0.26923671 0 1.2642979 6.2802759 189.52855 + 7000 0.94110685 0.3224557 0 1.2576806 6.1864166 189.52855 + 8000 0.97391513 0.28793383 0 1.255762 6.5071893 189.52855 + 9000 0.95346063 0.31050593 0 1.2580074 6.3321512 189.52855 + 10000 0.96236447 0.26298203 0 1.2193317 6.4083918 189.52855 + 11000 0.9511149 0.27571527 0 1.2208857 6.0949768 189.52855 + 12000 1.0186935 0.18134918 0 1.1936758 5.1269128 189.52855 + 13000 0.96350682 0.23171507 0 1.1892 5.7367267 189.52855 + 14000 0.94740402 0.27357945 0 1.2150622 6.0156532 189.52855 + 15000 0.87951545 0.27745111 0 1.1514696 6.297405 189.52855 + 16000 0.93216196 0.27020559 0 1.1965415 6.6188833 189.52855 + 17000 0.94109936 0.24756193 0 1.1827794 5.8993088 189.52855 + 18000 0.97325239 0.27996398 0 1.2471335 6.1486561 189.52855 + 19000 1.0494686 0.27132686 0 1.3142363 6.6757065 189.52855 + 20000 1.0391862 0.25195457 0 1.2846459 6.143235 189.52855 + 21000 0.96407137 0.27359166 0 1.2316376 5.9577116 189.52855 + 22000 0.97954534 0.31920255 0 1.2926257 6.5320163 189.52855 + 23000 0.97585473 0.24154424 0 1.2112999 6.0839179 189.52855 + 24000 1.0522109 0.1646952 0 1.2103298 5.0388687 189.52855 + 25000 0.93707172 0.25655806 0 1.1877731 5.819887 189.52855 + 26000 0.89798775 0.26629627 0 1.1586716 6.0393558 189.52855 + 27000 0.93259926 0.24542428 0 1.1721948 5.3560986 189.52855 + 28000 0.8428223 0.20784302 0 1.0453977 4.956911 189.52855 + 29000 0.81653505 0.21924932 0 1.030681 5.271501 189.52855 + 30000 0.90157811 0.15070734 0 1.0466506 4.476142 189.52855 + 31000 0.86580039 0.21115151 0 1.0715407 5.0056915 189.52855 + 32000 0.89768096 0.28377249 0 1.1758429 5.8449711 189.52855 + 33000 1.0504011 0.29009694 0 1.333933 6.1319155 189.52855 + 34000 1.2009765 0.19137934 0 1.3848498 4.9643885 189.52855 + 35000 1.208705 0.27071222 0 1.4718628 6.2162389 189.52855 + 36000 1.2211309 0.28389521 0 1.497394 6.5090715 189.52855 + 37000 1.1384381 0.42795547 0 1.5592783 8.5129272 189.52855 + 38000 1.2198334 0.34335732 0 1.5555668 7.2940883 189.52855 + 39000 1.1562045 0.35783089 0 1.5068091 7.340999 189.52855 + 40000 1.2145924 0.28410558 0 1.4911068 6.234986 189.52855 + 41000 1.1240878 0.34663237 0 1.4636946 7.1720193 189.52855 + 42000 1.2491422 0.26815889 0 1.509494 6.1390803 189.52855 + 43000 1.1387564 0.33755832 0 1.4691975 7.0577597 189.52855 + 44000 1.0031598 0.4081807 0 1.4050708 8.2732113 189.52855 + 45000 1.0166213 0.29131017 0 1.3015776 6.1907807 189.52855 + 46000 0.96251302 0.31483519 0 1.2713325 6.6987235 189.52855 + 47000 0.89809294 0.30909884 0 1.2015787 6.3997583 189.52855 + 48000 0.86736217 0.31917648 0 1.1811176 7.1584774 189.52855 + 49000 0.91979053 0.21099403 0 1.1250359 5.4968259 189.52855 + 50000 0.87079959 0.24059333 0 1.1059504 5.6039305 189.52855 +Loop time of 1.54353 on 1 procs for 50000 steps with 160 atoms + +Performance: 13993916.675 tau/day, 32393.326 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20172 | 0.20172 | 0.20172 | 0.0 | 13.07 +Neigh | 0.16634 | 0.16634 | 0.16634 | 0.0 | 10.78 +Comm | 0.068928 | 0.068928 | 0.068928 | 0.0 | 4.47 +Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.04 +Modify | 1.0123 | 1.0123 | 1.0123 | 0.0 | 65.59 +Other | | 0.09361 | | | 6.06 + +Nlocal: 160 ave 160 max 160 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 73 ave 73 max 73 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 353 ave 353 max 353 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 353 +Ave neighs/atom = 2.20625 +Neighbor list builds = 5273 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/nemd/log.27Nov18.nemd.g++.4 b/examples/nemd/log.27Nov18.nemd.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..68543882b72f1b645abf1f1952caa14d832cdfed --- /dev/null +++ b/examples/nemd/log.27Nov18.nemd.g++.4 @@ -0,0 +1,137 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d NEMD simulation + +units lj +atom_style atomic +dimension 2 + +lattice sq2 0.8442 +Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 +region box prism 0 10 0 8 -0.5 0.5 0 0 0 +create_box 2 box +Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 160 atoms + Time spent = 0.000308275 secs +mass * 1.0 + +velocity all create 1.44 87287 loop geom + +region slice block 4 6 INF INF INF INF +set region slice type 2 + 40 settings made for type + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 1.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 + +fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 +fix 2 all deform 1 xy erate 0.01 remap v + +#dump 1 all custom 5000 dump.nemd id type x y z + +#dump 2 all image 1000 image.*.jpg type type adiam 1.2 +#dump_modify 2 pad 5 + +#dump 3 all movie 1000 movie.mpg type type adiam 1.2 +#dump_modify 3 pad 5 + +thermo 1000 + +run 50000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.3 + ghost atom cutoff = 1.3 + binsize = 0.65, bins = 24 19 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/2d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 1.44 0 0 1.431 1.2080502 189.52855 + 1000 1.1682693 0.24486562 0 1.4058332 5.8092954 189.52855 + 2000 1.0928734 0.27609364 0 1.3621366 6.2237017 189.52855 + 3000 1.09088 0.24816112 0 1.3322231 5.7001547 189.52855 + 4000 1.0110684 0.29868377 0 1.303433 7.3312319 189.52855 + 5000 0.91033678 0.28330698 0 1.1879542 6.1840352 189.52855 + 6000 0.93416074 0.22661127 0 1.1549335 5.3619735 189.52855 + 7000 0.93305734 0.19203739 0 1.1192631 5.2497547 189.52855 + 8000 0.88944438 0.19421381 0 1.0780992 4.9733446 189.52855 + 9000 0.86949257 0.21207681 0 1.0761351 5.4687076 189.52855 + 10000 0.80088203 0.24071142 0 1.0365879 5.334545 189.52855 + 11000 0.88899727 0.19972767 0 1.0831687 4.8832207 189.52855 + 12000 0.93045817 0.17883252 0 1.1034753 4.9081709 189.52855 + 13000 0.9724196 0.19089684 0 1.1572388 5.3460903 189.52855 + 14000 0.93902186 0.25513773 0 1.1882907 6.3338337 189.52855 + 15000 0.91879903 0.31605547 0 1.229112 6.2085671 189.52855 + 16000 0.9860058 0.26863362 0 1.2484769 6.514688 189.52855 + 17000 1.0354756 0.23445357 0 1.2634574 6.1519296 189.52855 + 18000 1.0244774 0.27511827 0 1.2931927 6.2230002 189.52855 + 19000 1.1581216 0.21558936 0 1.3664727 5.5458237 189.52855 + 20000 1.0552168 0.29344488 0 1.3420666 6.4880315 189.52855 + 21000 0.97925435 0.31583414 0 1.2889681 6.7584093 189.52855 + 22000 1.0112494 0.26246834 0 1.2673974 5.4112008 189.52855 + 23000 1.0463332 0.26049752 0 1.3002911 6.1359606 189.52855 + 24000 1.1130319 0.19848564 0 1.3045611 5.7088487 189.52855 + 25000 1.0355662 0.28048951 0 1.3095834 6.4596476 189.52855 + 26000 1.0823932 0.21784218 0 1.2934704 5.106334 189.52855 + 27000 0.99719525 0.32679678 0 1.3177596 6.7399277 189.52855 + 28000 1.0665868 0.25002709 0 1.3099477 6.2732557 189.52855 + 29000 1.0312798 0.30650087 0 1.3313351 7.0581024 189.52855 + 30000 1.0388277 0.29812912 0 1.3304641 6.2533028 189.52855 + 31000 1.0461658 0.21344416 0 1.2530714 5.3631154 189.52855 + 32000 1.0233681 0.27545017 0 1.2924222 5.9612896 189.52855 + 33000 1.1353086 0.20278244 0 1.3309953 5.7619128 189.52855 + 34000 1.0374791 0.29661216 0 1.327607 6.5124409 189.52855 + 35000 1.0752783 0.21684443 0 1.2854022 5.4759171 189.52855 + 36000 1.0383445 0.27068641 0 1.3025412 6.8367218 189.52855 + 37000 0.97341144 0.24034988 0 1.2076775 6.1335996 189.52855 + 38000 0.9285918 0.2737544 0 1.1965425 5.8750327 189.52855 + 39000 0.84869423 0.30079207 0 1.144182 6.8909326 189.52855 + 40000 0.88237131 0.26049171 0 1.1373482 6.3932981 189.52855 + 41000 0.90368591 0.21064132 0 1.1086792 5.5627232 189.52855 + 42000 0.93436749 0.20367569 0 1.1322034 5.1420052 189.52855 + 43000 0.91378588 0.26155533 0 1.16963 6.366756 189.52855 + 44000 0.91673608 0.25967314 0 1.1706796 6.0846334 189.52855 + 45000 1.0233334 0.25463562 0 1.2715732 6.0924255 189.52855 + 46000 0.96184729 0.35422095 0 1.3100567 7.0249175 189.52855 + 47000 1.134079 0.26196034 0 1.3889514 6.3476756 189.52855 + 48000 1.0552136 0.303812 0 1.3524305 6.6968927 189.52855 + 49000 1.1282184 0.2100955 0 1.3312626 5.8658659 189.52855 + 50000 1.0493816 0.31540438 0 1.3582274 6.6348173 189.52855 +Loop time of 1.09903 on 4 procs for 50000 steps with 160 atoms + +Performance: 19653623.953 tau/day, 45494.500 timesteps/s +94.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.057854 | 0.05974 | 0.062726 | 0.7 | 5.44 +Neigh | 0.047791 | 0.049863 | 0.054819 | 1.3 | 4.54 +Comm | 0.3581 | 0.38553 | 0.39784 | 2.6 | 35.08 +Output | 0.001116 | 0.0014414 | 0.0023859 | 1.4 | 0.13 +Modify | 0.41102 | 0.42642 | 0.4493 | 2.3 | 38.80 +Other | | 0.176 | | | 16.02 + +Nlocal: 40 ave 42 max 39 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Nghost: 36.5 ave 37 max 36 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 87.5 ave 94 max 81 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 350 +Ave neighs/atom = 2.1875 +Neighbor list builds = 5276 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/nemd/log.5Oct16.nemd.g++.1 b/examples/nemd/log.5Oct16.nemd.g++.1 deleted file mode 100644 index fb5abee6e29e3c480d3af5edcc570d7c6dcc9329..0000000000000000000000000000000000000000 --- a/examples/nemd/log.5Oct16.nemd.g++.1 +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2 - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 -fix 2 all deform 1 xy erate 0.01 remap v - -#dump 1 all custom 5000 dump.nemd id type x y z - -#dump 2 all image 1000 image.*.jpg type type adiam 1.2 -#dump_modify 2 pad 5 - -#dump 3 all movie 1000 movie.mpg type type adiam 1.2 -#dump_modify 3 pad 5 - -thermo 1000 - -run 50000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65 -> bins = 24 19 3 -Memory usage per processor = 2.49357 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.431 1.2080502 189.52855 - 1000 1.1326992 0.25863754 0 1.3842573 6.0588079 189.52855 - 2000 1.0158438 0.33502643 0 1.3445212 7.2638652 189.52855 - 3000 1.0968167 0.3149227 0 1.4048843 7.0653223 189.52855 - 4000 1.0070993 0.40611915 0 1.4069241 7.7283521 189.52855 - 5000 1.1153133 0.2674828 0 1.3758254 6.2949171 189.52855 - 6000 1.0170665 0.25843673 0 1.2691466 6.049412 189.52855 - 7000 1.0224605 0.20974914 0 1.2258193 5.5104976 189.52855 - 8000 0.96149374 0.24035439 0 1.1958388 5.4179146 189.52855 - 9000 0.87759014 0.2590493 0 1.1311545 5.8711239 189.52855 - 10000 0.83791968 0.23477897 0 1.0674617 5.666904 189.52855 - 11000 0.87702487 0.22958877 0 1.1011322 5.9068062 189.52855 - 12000 0.81507294 0.26375817 0 1.0737369 5.9166925 189.52855 - 13000 0.85655284 0.24676491 0 1.0979643 5.6918734 189.52855 - 14000 0.84369293 0.27818471 0 1.1166046 6.4146184 189.52855 - 15000 0.90052173 0.19836095 0 1.0932544 5.2690913 189.52855 - 16000 0.83836874 0.26921637 0 1.1023453 5.9579526 189.52855 - 17000 0.90492897 0.21933098 0 1.1186041 5.6042194 189.52855 - 18000 0.90113412 0.24880908 0 1.1443111 6.0634846 189.52855 - 19000 1.0160445 0.17252962 0 1.1822239 5.3149334 189.52855 - 20000 0.96217234 0.2414377 0 1.1975965 5.476653 189.52855 - 21000 0.98229664 0.27569118 0 1.2518485 5.9340174 189.52855 - 22000 1.0551763 0.26997615 0 1.3185576 6.2094112 189.52855 - 23000 1.051999 0.34076639 0 1.3861904 7.082385 189.52855 - 24000 1.1350071 0.23701844 0 1.3649317 6.1829742 189.52855 - 25000 1.0946409 0.33366032 0 1.4214597 7.1907559 189.52855 - 26000 1.1511799 0.24626808 0 1.3902531 5.8469984 189.52855 - 27000 1.1009203 0.25653085 0 1.3505704 6.1504287 189.52855 - 28000 1.0521302 0.2876798 0 1.3332342 5.9906187 189.52855 - 29000 1.0518465 0.21853 0 1.2638025 5.6577549 189.52855 - 30000 0.97264625 0.28758145 0 1.2541487 6.5769804 189.52855 - 31000 1.0133579 0.31575837 0 1.3227828 6.6650893 189.52855 - 32000 1.0714324 0.28757036 0 1.3523063 6.2682059 189.52855 - 33000 1.0739451 0.28062459 0 1.3478575 6.6862746 189.52855 - 34000 1.0056867 0.38289586 0 1.382297 7.1120131 189.52855 - 35000 1.0911349 0.26370939 0 1.3480247 6.1476048 189.52855 - 36000 1.0618618 0.28269593 0 1.3379211 6.9414608 189.52855 - 37000 1.0704991 0.29974994 0 1.3635585 7.0834346 189.52855 - 38000 1.1087507 0.2682201 0 1.3700411 5.8506019 189.52855 - 39000 1.1303733 0.22362416 0 1.3469326 5.2500269 189.52855 - 40000 1.0174248 0.28956571 0 1.3006316 6.4491571 189.52855 - 41000 0.95981887 0.29162143 0 1.2454414 6.4658646 189.52855 - 42000 0.88302144 0.30432252 0 1.1818251 6.7401923 189.52855 - 43000 0.93164419 0.25110308 0 1.1769245 5.9067383 189.52855 - 44000 0.98352598 0.23322873 0 1.2106077 5.5606585 189.52855 - 45000 1.0247245 0.26503082 0 1.2833508 6.533394 189.52855 - 46000 0.93004532 0.32277782 0 1.2470104 6.4689179 189.52855 - 47000 1.0653176 0.29185413 0 1.3505135 6.9534569 189.52855 - 48000 1.0401524 0.3420245 0 1.3756759 6.8016042 189.52855 - 49000 1.0023407 0.31833091 0 1.314407 6.7385662 189.52855 - 50000 1.0566272 0.28657142 0 1.3365947 6.261203 189.52855 -Loop time of 1.14585 on 1 procs for 50000 steps with 160 atoms - -Performance: 18850616.224 tau/day, 43635.686 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.19375 | 0.19375 | 0.19375 | 0.0 | 16.91 -Neigh | 0.17407 | 0.17407 | 0.17407 | 0.0 | 15.19 -Comm | 0.046638 | 0.046638 | 0.046638 | 0.0 | 4.07 -Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.03 -Modify | 0.66586 | 0.66586 | 0.66586 | 0.0 | 58.11 -Other | | 0.06522 | | | 5.69 - -Nlocal: 160 ave 160 max 160 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 71 ave 71 max 71 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 362 ave 362 max 362 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 362 -Ave neighs/atom = 2.2625 -Neighbor list builds = 5256 -Dangerous builds = 0 -Total wall time: 0:00:01 diff --git a/examples/nemd/log.5Oct16.nemd.g++.4 b/examples/nemd/log.5Oct16.nemd.g++.4 deleted file mode 100644 index 7738d64e2e56ffb9a4d504e8e71ca9a07544d497..0000000000000000000000000000000000000000 --- a/examples/nemd/log.5Oct16.nemd.g++.4 +++ /dev/null @@ -1,130 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d NEMD simulation - -units lj -atom_style atomic -dimension 2 - -lattice sq2 0.8442 -Lattice spacing in x,y,z = 1.53919 1.53919 1.53919 -region box prism 0 10 0 8 -0.5 0.5 0 0 0 -create_box 2 box -Created triclinic box = (0 0 -0.769595) to (15.3919 12.3135 0.769595) with tilt (0 0 0) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 160 atoms -mass * 1.0 - -velocity all create 1.44 87287 loop geom - -region slice block 4 6 INF INF INF INF -set region slice type 2 - 40 settings made for type - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 1.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 - -fix 1 all nvt/sllod temp 1.0 1.0 1.0 tchain 1 -fix 2 all deform 1 xy erate 0.01 remap v - -#dump 1 all custom 5000 dump.nemd id type x y z - -#dump 2 all image 1000 image.*.jpg type type adiam 1.2 -#dump_modify 2 pad 5 - -#dump 3 all movie 1000 movie.mpg type type adiam 1.2 -#dump_modify 3 pad 5 - -thermo 1000 - -run 50000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65 -> bins = 24 19 3 -Memory usage per processor = 2.49198 Mbytes -Step Temp E_pair E_mol TotEng Press Volume - 0 1.44 0 0 1.431 1.2080502 189.52855 - 1000 1.1682693 0.24486562 0 1.4058332 5.8092954 189.52855 - 2000 1.0928734 0.27609364 0 1.3621366 6.2237017 189.52855 - 3000 1.0895801 0.24812344 0 1.3308937 5.6987334 189.52855 - 4000 1.0231536 0.23938192 0 1.2561408 5.6395384 189.52855 - 5000 0.92980496 0.29549086 0 1.2194845 6.7361058 189.52855 - 6000 0.94654468 0.27175873 0 1.2123875 6.1830354 189.52855 - 7000 1.04513 0.19555104 0 1.234149 5.3099904 189.52855 - 8000 0.90165043 0.33774203 0 1.2337571 6.8441345 189.52855 - 9000 1.0559475 0.21527383 0 1.2646217 5.3936713 189.52855 - 10000 1.0316023 0.25162907 0 1.2767839 6.0630699 189.52855 - 11000 1.0057873 0.1929355 0 1.1924366 5.1939416 189.52855 - 12000 0.95976424 0.23631857 0 1.1900843 5.1197849 189.52855 - 13000 0.96228689 0.2359206 0 1.1921932 5.8485377 189.52855 - 14000 0.92347491 0.28934379 0 1.207047 6.7279587 189.52855 - 15000 0.98798195 0.25310368 0 1.2349107 5.5744542 189.52855 - 16000 0.93800257 0.39455603 0 1.3266961 7.5939651 189.52855 - 17000 1.1781148 0.21856228 0 1.3893138 5.8347428 189.52855 - 18000 1.1292943 0.26429204 0 1.3865283 6.0510955 189.52855 - 19000 1.1047406 0.37926848 0 1.4771045 8.1596576 189.52855 - 20000 1.1716353 0.34662527 0 1.5109379 7.4616642 189.52855 - 21000 1.1630831 0.35981763 0 1.5156314 7.1024447 189.52855 - 22000 1.1249714 0.28308559 0 1.4010259 6.4004855 189.52855 - 23000 1.1062056 0.28618757 0 1.3854794 6.4957851 189.52855 - 24000 1.0588756 0.31727536 0 1.369533 6.987661 189.52855 - 25000 1.0379506 0.30773124 0 1.3391947 6.3814122 189.52855 - 26000 1.0316899 0.25596718 0 1.281209 6.4851096 189.52855 - 27000 0.95909019 0.32282679 0 1.2759227 6.480673 189.52855 - 28000 1.0224651 0.24795447 0 1.2640291 5.5846145 189.52855 - 29000 0.98739892 0.24878333 0 1.230011 5.6749101 189.52855 - 30000 1.0099165 0.22964407 0 1.2332486 5.3791167 189.52855 - 31000 0.93350481 0.2879577 0 1.2156281 6.2148818 189.52855 - 32000 0.99089487 0.22340991 0 1.2081117 5.639 189.52855 - 33000 0.89519123 0.26943351 0 1.1590298 6.3869898 189.52855 - 34000 0.891093 0.28473528 0 1.1702589 6.0284238 189.52855 - 35000 0.83575157 0.25811245 0 1.0886406 6.4030425 189.52855 - 36000 0.81108815 0.26558543 0 1.0716043 6.3037393 189.52855 - 37000 0.92476501 0.18404704 0 1.1030323 5.3793557 189.52855 - 38000 0.85121163 0.2792429 0 1.1251345 5.9668051 189.52855 - 39000 0.90345348 0.2399627 0 1.1377696 6.1440023 189.52855 - 40000 0.93871579 0.2217328 0 1.1545816 4.9454727 189.52855 - 41000 1.0132854 0.25226008 0 1.2592124 6.2541531 189.52855 - 42000 0.98600788 0.27213553 0 1.2519809 6.0321859 189.52855 - 43000 1.0635948 0.27086236 0 1.3278097 6.6622232 189.52855 - 44000 1.0332292 0.36613701 0 1.3929085 7.4935675 189.52855 - 45000 1.1168224 0.3374366 0 1.4472788 7.3625776 189.52855 - 46000 1.0725949 0.37916007 0 1.4450513 6.8897095 189.52855 - 47000 1.0940234 0.35474661 0 1.4419324 7.4781317 189.52855 - 48000 1.1093597 0.26705754 0 1.3694837 5.8401116 189.52855 - 49000 1.0803976 0.29555751 0 1.3692026 6.4769008 189.52855 - 50000 1.0150244 0.29822696 0 1.3069075 6.4417197 189.52855 -Loop time of 0.89762 on 4 procs for 50000 steps with 160 atoms - -Performance: 24063642.337 tau/day, 55702.876 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.049302 | 0.050204 | 0.051269 | 0.3 | 5.59 -Neigh | 0.047954 | 0.048719 | 0.049847 | 0.3 | 5.43 -Comm | 0.32267 | 0.33536 | 0.34668 | 1.5 | 37.36 -Output | 0.00076675 | 0.00081015 | 0.00093508 | 0.3 | 0.09 -Modify | 0.30312 | 0.31088 | 0.31853 | 1.0 | 34.63 -Other | | 0.1516 | | | 16.89 - -Nlocal: 40 ave 42 max 38 min -Histogram: 1 0 1 0 0 0 0 1 0 1 -Nghost: 35.5 ave 37 max 34 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 88.75 ave 96 max 79 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 355 -Ave neighs/atom = 2.21875 -Neighbor list builds = 5284 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/obstacle/log.5Oct16.obstacle.g++.1 b/examples/obstacle/log.27Nov18.obstacle.g++.1 similarity index 82% rename from examples/obstacle/log.5Oct16.obstacle.g++.1 rename to examples/obstacle/log.27Nov18.obstacle.g++.1 index 7d1a1a8c7dcd7d671e2120f3720a695c37f03c30..68db45ee7e51b3844745bc084d41264938c25839 100644 --- a/examples/obstacle/log.5Oct16.obstacle.g++.1 +++ b/examples/obstacle/log.27Nov18.obstacle.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d LJ obstacle flow dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 840 atoms + Time spent = 0.0004704 secs mass 1 1.0 mass 2 1.0 @@ -80,7 +82,7 @@ fix 9 all enforce2d timestep 0.003 thermo 1000 thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 100 dump.obstacle @@ -92,13 +94,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 25000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 73 32 1 -Memory usage per processor = 2.47903 Mbytes + binsize = 0.71123, bins = 73 32 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.055 | 3.055 | 3.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0027471 0 0 0.68849216 0.46317653 1143.0857 1000 1 -0.33689286 0 0.34971312 1.2905426 1286.7728 @@ -126,20 +133,20 @@ Step Temp E_pair E_mol TotEng Press Volume 23000 1 -0.39249509 0 0.29411089 0.97187435 1459.6771 24000 1 -0.33410442 0 0.35250156 0.93960021 1463.5903 25000 1 -0.37437615 0 0.31222983 0.9644765 1464.9391 -Loop time of 1.64517 on 1 procs for 25000 steps with 769 atoms +Loop time of 1.98053 on 1 procs for 25000 steps with 769 atoms -Performance: 3938793.608 tau/day, 15195.963 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 3271856.949 tau/day, 12622.905 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.5054 | 0.5054 | 0.5054 | 0.0 | 30.72 -Neigh | 0.17887 | 0.17887 | 0.17887 | 0.0 | 10.87 -Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 1.37 -Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 -Modify | 0.85127 | 0.85127 | 0.85127 | 0.0 | 51.74 -Other | | 0.08687 | | | 5.28 +Pair | 0.46219 | 0.46219 | 0.46219 | 0.0 | 23.34 +Neigh | 0.17 | 0.17 | 0.17 | 0.0 | 8.58 +Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 1.47 +Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.02 +Modify | 1.22 | 1.22 | 1.22 | 0.0 | 61.60 +Other | | 0.09888 | | | 4.99 Nlocal: 769 ave 769 max 769 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/obstacle/log.5Oct16.obstacle.g++.4 b/examples/obstacle/log.27Nov18.obstacle.g++.4 similarity index 82% rename from examples/obstacle/log.5Oct16.obstacle.g++.4 rename to examples/obstacle/log.27Nov18.obstacle.g++.4 index 5bd84740e4c12133b94e65ab231999fe61661fc5..ed80fabf9b2e76c6a143c293efabb665e70fb098 100644 --- a/examples/obstacle/log.5Oct16.obstacle.g++.4 +++ b/examples/obstacle/log.27Nov18.obstacle.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d LJ obstacle flow dimension 2 @@ -18,6 +19,7 @@ Created orthogonal box = (0 0 -0.321089) to (51.3743 22.2457 0.321089) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 840 atoms + Time spent = 0.000343561 secs mass 1 1.0 mass 2 1.0 @@ -80,7 +82,7 @@ fix 9 all enforce2d timestep 0.003 thermo 1000 thermo_modify temp mobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) #dump 1 all atom 100 dump.obstacle @@ -92,13 +94,18 @@ WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474 run 25000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.42246 ghost atom cutoff = 1.42246 - binsize = 0.71123 -> bins = 73 32 1 -Memory usage per processor = 2.47142 Mbytes + binsize = 0.71123, bins = 73 32 1 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.043 | 3.043 | 3.043 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.0004177 0 0 0.68689281 0.46210058 1143.0857 1000 1 -0.32494012 0 0.36166587 1.2240503 1282.5239 @@ -126,20 +133,20 @@ Step Temp E_pair E_mol TotEng Press Volume 23000 1 -0.37327871 0 0.31332728 1.0623185 1453.1342 24000 1 -0.40040333 0 0.28620265 0.94983886 1459.4461 25000 1 -0.37645924 0 0.31014674 1.0526044 1458.7191 -Loop time of 0.821326 on 4 procs for 25000 steps with 769 atoms +Loop time of 0.950647 on 4 procs for 25000 steps with 769 atoms -Performance: 7889678.376 tau/day, 30438.574 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 6816413.742 tau/day, 26297.893 timesteps/s +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.064561 | 0.12703 | 0.20657 | 15.5 | 15.47 -Neigh | 0.036315 | 0.04798 | 0.06249 | 4.4 | 5.84 -Comm | 0.14793 | 0.21791 | 0.27951 | 10.6 | 26.53 -Output | 0.00043583 | 0.00046438 | 0.00054574 | 0.2 | 0.06 -Modify | 0.27754 | 0.31239 | 0.3371 | 3.9 | 38.03 -Other | | 0.1156 | | | 14.07 +Pair | 0.068658 | 0.11988 | 0.18819 | 13.5 | 12.61 +Neigh | 0.034307 | 0.046836 | 0.063159 | 5.0 | 4.93 +Comm | 0.1325 | 0.21714 | 0.27078 | 11.3 | 22.84 +Output | 0.00052547 | 0.00096804 | 0.0022867 | 0.0 | 0.10 +Modify | 0.37752 | 0.41834 | 0.48768 | 6.5 | 44.01 +Other | | 0.1475 | | | 15.51 Nlocal: 192.25 ave 243 max 151 min Histogram: 1 1 0 0 0 0 1 0 0 1 diff --git a/examples/peptide/log.5Oct16.peptide.g++.1 b/examples/peptide/log.27Nov18.peptide.g++.1 similarity index 67% rename from examples/peptide/log.5Oct16.peptide.g++.1 rename to examples/peptide/log.27Nov18.peptide.g++.1 index 19b9646778c446f2ef147cd3c2f98a99ae2fec58..3999ca36cb056d2063c2aa4120f4dd0f3a35562e 100644 --- a/examples/peptide/log.5Oct16.peptide.g++.1 +++ b/examples/peptide/log.27Nov18.peptide.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide units real @@ -70,7 +71,7 @@ group peptide type <= 12 run 300 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 @@ -79,12 +80,17 @@ WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) using double precision FFTs 3d grid and FFT values/proc = 10648 3375 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard SHAKE stats (type/ave/delta) on step 0 4 1.111 1.44264e-05 6 0.996998 7.26967e-06 @@ -94,13 +100,13 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Memory usage per processor = 15.5934 Mbytes +Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 E_coul = 26772.2646 E_long = -33907.9271 Press = -837.0112 ----------------- Step 50 ----- CPU = 0.9457 (sec) ---------------- +---------------- Step 50 ----- CPU = 1.0190 (sec) ---------------- TotEng = -5247.5537 KinEng = 1132.4000 Temp = 281.4745 PotEng = -6379.9537 E_bond = 12.2118 E_angle = 31.7365 E_dihed = 18.8145 E_impro = 2.3611 E_vdwl = 658.1785 @@ -114,77 +120,77 @@ SHAKE stats (type/ave/delta) on step 100 14 0.96 0 18 0.957201 5.3796e-06 31 104.52 0.000502278 ----------------- Step 100 ----- CPU = 1.9163 (sec) ---------------- +---------------- Step 100 ----- CPU = 2.0505 (sec) ---------------- TotEng = -5257.9979 KinEng = 1078.0553 Temp = 267.9663 PotEng = -6336.0532 E_bond = 14.4829 E_angle = 43.4429 E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3273 E_coul = 26786.6829 E_long = -33906.5621 Press = -648.6819 ----------------- Step 150 ----- CPU = 2.9286 (sec) ---------------- -TotEng = -5287.2798 KinEng = 1098.6028 Temp = 273.0737 +---------------- Step 150 ----- CPU = 3.1208 (sec) ---------------- +TotEng = -5287.2799 KinEng = 1098.6028 Temp = 273.0737 PotEng = -6385.8827 E_bond = 17.4925 E_angle = 32.8594 E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9675 E_coul = 26717.2655 E_long = -33907.2821 Press = -333.1829 SHAKE stats (type/ave/delta) on step 200 4 1.111 2.18698e-07 - 6 0.997 1.50562e-07 - 8 1.08 6.57498e-08 + 6 0.997 1.50563e-07 + 8 1.08 6.57499e-08 10 1.111 5.54188e-07 - 12 1.08 1.98839e-07 + 12 1.08 1.9884e-07 14 0.96 0 18 0.957201 3.59627e-06 31 104.52 0.000388335 ----------------- Step 200 ----- CPU = 3.8703 (sec) ---------------- -TotEng = -5308.4467 KinEng = 1100.4874 Temp = 273.5421 +---------------- Step 200 ----- CPU = 4.1320 (sec) ---------------- +TotEng = -5308.4468 KinEng = 1100.4873 Temp = 273.5421 PotEng = -6408.9341 E_bond = 18.2714 E_angle = 33.3040 E_dihed = 16.8150 E_impro = 2.6051 E_vdwl = 686.3221 -E_coul = 26736.1319 E_long = -33902.3837 Press = -1470.3400 ----------------- Step 250 ----- CPU = 4.8652 (sec) ---------------- -TotEng = -5294.1569 KinEng = 1071.0938 Temp = 266.2359 -PotEng = -6365.2507 E_bond = 14.2013 E_angle = 39.1996 +E_coul = 26736.1319 E_long = -33902.3837 Press = -1470.3401 +---------------- Step 250 ----- CPU = 5.2131 (sec) ---------------- +TotEng = -5294.1568 KinEng = 1071.0940 Temp = 266.2360 +PotEng = -6365.2508 E_bond = 14.2013 E_angle = 39.1996 E_dihed = 19.4585 E_impro = 3.1407 E_vdwl = 753.4590 -E_coul = 26714.0040 E_long = -33908.7139 Press = -189.6059 +E_coul = 26714.0039 E_long = -33908.7139 Press = -189.6057 SHAKE stats (type/ave/delta) on step 300 - 4 1.111 3.79044e-06 + 4 1.111 3.79043e-06 6 0.997001 3.6052e-06 8 1.08 2.09369e-06 10 1.111 5.6484e-06 - 12 1.08 2.10677e-06 + 12 1.08 2.10676e-06 14 0.96 0 - 18 0.957202 7.72576e-06 - 31 104.52 0.000806204 ----------------- Step 300 ----- CPU = 5.8596 (sec) ---------------- -TotEng = -5251.3637 KinEng = 1123.7718 Temp = 279.3298 -PotEng = -6375.1355 E_bond = 14.2206 E_angle = 38.4274 -E_dihed = 18.1674 E_impro = 2.3734 E_vdwl = 715.3473 -E_coul = 26745.4074 E_long = -33909.0791 Press = -471.5505 -Loop time of 5.85959 on 1 procs for 300 steps with 2004 atoms - -Performance: 8.847 ns/day, 2.713 hours/ns, 51.198 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads + 18 0.957202 7.72571e-06 + 31 104.52 0.000806203 +---------------- Step 300 ----- CPU = 6.2919 (sec) ---------------- +TotEng = -5251.3662 KinEng = 1123.7719 Temp = 279.3299 +PotEng = -6375.1381 E_bond = 14.2206 E_angle = 38.4274 +E_dihed = 18.1674 E_impro = 2.3734 E_vdwl = 715.3476 +E_coul = 26745.4045 E_long = -33909.0791 Press = -471.5904 +Loop time of 6.29195 on 1 procs for 300 steps with 2004 atoms + +Performance: 8.239 ns/day, 2.913 hours/ns, 47.680 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.6289 | 4.6289 | 4.6289 | 0.0 | 79.00 -Bond | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.23 -Kspace | 0.47821 | 0.47821 | 0.47821 | 0.0 | 8.16 -Neigh | 0.64447 | 0.64447 | 0.64447 | 0.0 | 11.00 -Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.45 -Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 -Modify | 0.062095 | 0.062095 | 0.062095 | 0.0 | 1.06 -Other | | 0.006195 | | | 0.11 +Pair | 4.8228 | 4.8228 | 4.8228 | 0.0 | 76.65 +Bond | 0.0094063 | 0.0094063 | 0.0094063 | 0.0 | 0.15 +Kspace | 0.523 | 0.523 | 0.523 | 0.0 | 8.31 +Neigh | 0.82602 | 0.82602 | 0.82602 | 0.0 | 13.13 +Comm | 0.03742 | 0.03742 | 0.03742 | 0.0 | 0.59 +Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 +Modify | 0.068182 | 0.068182 | 0.068182 | 0.0 | 1.08 +Other | | 0.00493 | | | 0.08 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11185 ave 11185 max 11185 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 708018 ave 708018 max 708018 min +Neighs: 708019 ave 708019 max 708019 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 708018 -Ave neighs/atom = 353.302 +Total # of neighbors = 708019 +Ave neighs/atom = 353.303 Ave special neighs/atom = 2.34032 Neighbor list builds = 26 Dangerous builds = 0 -Total wall time: 0:00:05 +Total wall time: 0:00:06 diff --git a/examples/peptide/log.5Oct16.peptide.g++.4 b/examples/peptide/log.27Nov18.peptide.g++.4 similarity index 64% rename from examples/peptide/log.5Oct16.peptide.g++.4 rename to examples/peptide/log.27Nov18.peptide.g++.4 index 5d43e6e546eb4d4a19bd35c893778aa55beab0ff..bb9e3771c4588668c887c8655608fa2e09aeeaaa 100644 --- a/examples/peptide/log.5Oct16.peptide.g++.4 +++ b/examples/peptide/log.27Nov18.peptide.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide units real @@ -70,7 +71,7 @@ group peptide type <= 12 run 300 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 @@ -79,12 +80,17 @@ WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) using double precision FFTs 3d grid and FFT values/proc = 4312 960 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 - binsize = 6 -> bins = 5 5 5 + binsize = 6, bins = 5 5 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/charmm/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard SHAKE stats (type/ave/delta) on step 0 4 1.111 1.44264e-05 6 0.996998 7.26967e-06 @@ -94,13 +100,13 @@ SHAKE stats (type/ave/delta) on step 0 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 -Memory usage per processor = 14.8928 Mbytes +Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.86 | 16.05 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = -5237.4580 KinEng = 1134.9186 Temp = 282.1005 PotEng = -6372.3766 E_bond = 16.5572 E_angle = 36.3726 E_dihed = 15.5190 E_impro = 1.9426 E_vdwl = 692.8945 E_coul = 26772.2646 E_long = -33907.9271 Press = -837.0112 ----------------- Step 50 ----- CPU = 0.2741 (sec) ---------------- +---------------- Step 50 ----- CPU = 0.2858 (sec) ---------------- TotEng = -5247.5537 KinEng = 1132.4000 Temp = 281.4745 PotEng = -6379.9537 E_bond = 12.2118 E_angle = 31.7365 E_dihed = 18.8145 E_impro = 2.3611 E_vdwl = 658.1785 @@ -114,65 +120,65 @@ SHAKE stats (type/ave/delta) on step 100 14 0.96 0 18 0.957201 5.3796e-06 31 104.52 0.000502278 ----------------- Step 100 ----- CPU = 0.5371 (sec) ---------------- +---------------- Step 100 ----- CPU = 0.5744 (sec) ---------------- TotEng = -5257.9979 KinEng = 1078.0553 Temp = 267.9663 PotEng = -6336.0532 E_bond = 14.4829 E_angle = 43.4429 E_dihed = 15.2569 E_impro = 2.3160 E_vdwl = 708.3273 -E_coul = 26786.6829 E_long = -33906.5621 Press = -648.6819 ----------------- Step 150 ----- CPU = 0.8054 (sec) ---------------- -TotEng = -5287.2799 KinEng = 1098.6028 Temp = 273.0737 -PotEng = -6385.8827 E_bond = 17.4925 E_angle = 32.8594 +E_coul = 26786.6829 E_long = -33906.5621 Press = -648.6820 +---------------- Step 150 ----- CPU = 0.8756 (sec) ---------------- +TotEng = -5287.2798 KinEng = 1098.6028 Temp = 273.0737 +PotEng = -6385.8826 E_bond = 17.4925 E_angle = 32.8594 E_dihed = 15.1624 E_impro = 1.6522 E_vdwl = 736.9675 -E_coul = 26717.2655 E_long = -33907.2821 Press = -333.1830 +E_coul = 26717.2656 E_long = -33907.2821 Press = -333.1828 SHAKE stats (type/ave/delta) on step 200 4 1.111 2.18699e-07 6 0.997 1.50563e-07 - 8 1.08 6.57501e-08 - 10 1.111 5.54188e-07 - 12 1.08 1.98841e-07 + 8 1.08 6.575e-08 + 10 1.111 5.54187e-07 + 12 1.08 1.9884e-07 14 0.96 0 18 0.957201 3.59627e-06 - 31 104.52 0.000388336 ----------------- Step 200 ----- CPU = 1.0652 (sec) ---------------- -TotEng = -5308.4465 KinEng = 1100.4875 Temp = 273.5422 -PotEng = -6408.9340 E_bond = 18.2714 E_angle = 33.3040 + 31 104.52 0.000388335 +---------------- Step 200 ----- CPU = 1.1602 (sec) ---------------- +TotEng = -5308.4467 KinEng = 1100.4874 Temp = 273.5421 +PotEng = -6408.9341 E_bond = 18.2714 E_angle = 33.3040 E_dihed = 16.8150 E_impro = 2.6051 E_vdwl = 686.3221 -E_coul = 26736.1321 E_long = -33902.3837 Press = -1470.3400 ----------------- Step 250 ----- CPU = 1.3409 (sec) ---------------- -TotEng = -5294.1570 KinEng = 1071.0939 Temp = 266.2360 -PotEng = -6365.2509 E_bond = 14.2013 E_angle = 39.1996 -E_dihed = 19.4585 E_impro = 3.1407 E_vdwl = 753.4591 -E_coul = 26714.0037 E_long = -33908.7139 Press = -189.6059 +E_coul = 26736.1320 E_long = -33902.3837 Press = -1470.3400 +---------------- Step 250 ----- CPU = 1.4629 (sec) ---------------- +TotEng = -5294.1567 KinEng = 1071.0938 Temp = 266.2359 +PotEng = -6365.2505 E_bond = 14.2013 E_angle = 39.1996 +E_dihed = 19.4585 E_impro = 3.1407 E_vdwl = 753.4589 +E_coul = 26714.0043 E_long = -33908.7139 Press = -189.6068 SHAKE stats (type/ave/delta) on step 300 4 1.111 3.79043e-06 - 6 0.997001 3.60519e-06 - 8 1.08 2.09368e-06 - 10 1.111 5.64839e-06 - 12 1.08 2.10676e-06 + 6 0.997001 3.6052e-06 + 8 1.08 2.09369e-06 + 10 1.111 5.6484e-06 + 12 1.08 2.10677e-06 14 0.96 0 - 18 0.957202 7.72573e-06 - 31 104.52 0.000806208 ----------------- Step 300 ----- CPU = 1.6199 (sec) ---------------- -TotEng = -5251.3639 KinEng = 1123.7721 Temp = 279.3299 -PotEng = -6375.1360 E_bond = 14.2206 E_angle = 38.4274 -E_dihed = 18.1674 E_impro = 2.3734 E_vdwl = 715.3470 -E_coul = 26745.4071 E_long = -33909.0790 Press = -471.5569 -Loop time of 1.61992 on 4 procs for 300 steps with 2004 atoms - -Performance: 32.002 ns/day, 0.750 hours/ns, 185.194 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads + 18 0.957202 7.72579e-06 + 31 104.52 0.000806203 +---------------- Step 300 ----- CPU = 1.7662 (sec) ---------------- +TotEng = -5251.3662 KinEng = 1123.7712 Temp = 279.3297 +PotEng = -6375.1374 E_bond = 14.2206 E_angle = 38.4274 +E_dihed = 18.1674 E_impro = 2.3734 E_vdwl = 715.3474 +E_coul = 26745.4053 E_long = -33909.0790 Press = -471.5904 +Loop time of 1.76629 on 4 procs for 300 steps with 2004 atoms + +Performance: 29.350 ns/day, 0.818 hours/ns, 169.847 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.1484 | 1.17 | 1.1865 | 1.5 | 72.23 -Bond | 0.0011752 | 0.003831 | 0.0069602 | 4.0 | 0.24 -Kspace | 0.16316 | 0.1798 | 0.20413 | 3.9 | 11.10 -Neigh | 0.16885 | 0.16895 | 0.16902 | 0.0 | 10.43 -Comm | 0.046479 | 0.047215 | 0.047759 | 0.2 | 2.91 -Output | 0.00024033 | 0.00025702 | 0.00030375 | 0.2 | 0.02 -Modify | 0.04556 | 0.045949 | 0.046353 | 0.2 | 2.84 -Other | | 0.003923 | | | 0.24 +Pair | 1.2044 | 1.2351 | 1.2721 | 2.3 | 69.92 +Bond | 0.0013924 | 0.0034139 | 0.0057151 | 3.2 | 0.19 +Kspace | 0.17476 | 0.21195 | 0.2407 | 5.3 | 12.00 +Neigh | 0.21273 | 0.21286 | 0.21293 | 0.0 | 12.05 +Comm | 0.042942 | 0.046074 | 0.047584 | 0.9 | 2.61 +Output | 0.00025845 | 0.00033492 | 0.00055695 | 0.0 | 0.02 +Modify | 0.049944 | 0.051619 | 0.054278 | 0.8 | 2.92 +Other | | 0.004988 | | | 0.28 Nlocal: 501 ave 508 max 490 min Histogram: 1 0 0 0 0 0 1 1 0 1 diff --git a/examples/peri/log.6Jul17.peri.eps.g++.1 b/examples/peri/log.27Nov18.peri.eps.g++.1 similarity index 65% rename from examples/peri/log.6Jul17.peri.eps.g++.1 rename to examples/peri/log.27Nov18.peri.eps.g++.1 index 6aa4314d5363d636a8d9efbcde19e724140d3596..379f3f75c9447b84ea6323e8b6925f571df3862c 100644 --- a/examples/peri/log.6Jul17.peri.eps.g++.1 +++ b/examples/peri/log.27Nov18.peri.eps.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 1 by 1 by 1 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.00100374 secs pair_style peri/eps pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 10.0e8 @@ -72,44 +73,44 @@ Peridynamic bonds: Per MPI rank memory allocation (min/avg/max) = 50.29 | 50.29 | 50.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 0 0 0 0 5.0030006e-07 - 100 8.3466308e+24 247103.03 0 849681.45 8.0295601e+11 5.0030006e-07 - 200 1.1784921e+27 1098605.6 0 86178912 1.0246967e+14 5.5353162e-07 - 300 2.6263212e+27 4118581.6 0 1.9372377e+08 1.662415e+14 7.6036043e-07 - 400 3.3085888e+27 9397203.3 0 2.4825816e+08 1.561692e+14 1.0196674e-06 - 500 3.9151799e+27 18408722 0 3.0106204e+08 1.5298661e+14 1.2317127e-06 - 600 6.2936721e+27 11346143 0 4.6571282e+08 1.9645007e+14 1.5419242e-06 - 700 1.2721597e+28 3830223.2 0 9.2225588e+08 3.0235577e+14 2.0250441e-06 - 800 1.3190107e+28 2831668.7 0 9.5508099e+08 2.4853932e+14 2.5542553e-06 - 900 1.3166045e+28 1911868.6 0 9.524241e+08 1.9729649e+14 3.2117896e-06 - 1000 1.3159578e+28 1995827.6 0 9.5204114e+08 1.6722163e+14 3.7875695e-06 -Loop time of 72.5574 on 1 procs for 1000 steps with 3487 atoms - -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + 100 9.7403734e+24 248692.93 0 951891.49 9.3703576e+11 5.0030006e-07 + 200 1.220493e+27 1011231.9 0 89123756 1.0636834e+14 5.5224782e-07 + 300 2.7274231e+27 4549425.2 0 2.0145358e+08 1.7250255e+14 7.6097098e-07 + 400 3.3665092e+27 13347641 0 2.5639011e+08 1.5828139e+14 1.0236725e-06 + 500 3.8995641e+27 14196430 0 2.9572238e+08 1.5145191e+14 1.2392314e-06 + 600 4.6668832e+27 23135807 0 3.6005775e+08 1.478168e+14 1.5195473e-06 + 700 1.1847301e+28 8126622 0 8.6343315e+08 2.9204301e+14 1.9524671e-06 + 800 1.2328889e+28 4646514.3 0 8.9472087e+08 2.2467312e+14 2.6410944e-06 + 900 1.2277283e+28 2668877.7 0 8.8901759e+08 1.671177e+14 3.5358262e-06 + 1000 1.2260912e+28 1587002.9 0 8.8675386e+08 1.29707e+14 4.5495712e-06 +Loop time of 34.8143 on 1 procs for 1000 steps with 3487 atoms + +96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 71.779 | 71.779 | 71.779 | 0.0 | 98.93 -Neigh | 0.5596 | 0.5596 | 0.5596 | 0.0 | 0.77 -Comm | 0.0040631 | 0.0040631 | 0.0040631 | 0.0 | 0.01 -Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 -Modify | 0.18403 | 0.18403 | 0.18403 | 0.0 | 0.25 -Other | | 0.03016 | | | 0.04 +Pair | 34.045 | 34.045 | 34.045 | 0.0 | 97.79 +Neigh | 0.63254 | 0.63254 | 0.63254 | 0.0 | 1.82 +Comm | 0.0025852 | 0.0025852 | 0.0025852 | 0.0 | 0.01 +Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 +Modify | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.34 +Other | | 0.01593 | | | 0.05 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 569177 ave 569177 max 569177 min +Neighs: 546591 ave 546591 max 546591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209076 Ave neighs/atom = 346.738 -Neighbor list builds = 40 +Neighbor list builds = 45 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:01:12 +Total wall time: 0:00:34 diff --git a/examples/peri/log.6Jul17.peri.eps.g++.4 b/examples/peri/log.27Nov18.peri.eps.g++.4 similarity index 62% rename from examples/peri/log.6Jul17.peri.eps.g++.4 rename to examples/peri/log.27Nov18.peri.eps.g++.4 index 1423ec4637bc2a95615d6f0dabe56c1ff68d464f..bccd5cd25a1c7ce8d59ee9e0ab0f7f40fea6ed89 100644 --- a/examples/peri/log.6Jul17.peri.eps.g++.4 +++ b/examples/peri/log.27Nov18.peri.eps.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 2 by 1 by 2 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.000587225 secs pair_style peri/eps pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 10.0e8 @@ -72,44 +73,44 @@ Peridynamic bonds: Per MPI rank memory allocation (min/avg/max) = 44.77 | 45.04 | 45.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 0 0 0 0 5.0030006e-07 - 100 8.3466308e+24 247103.03 0 849681.45 8.0295601e+11 5.0030006e-07 - 200 1.1784921e+27 1098605.6 0 86178912 1.0246967e+14 5.5353162e-07 - 300 2.6263212e+27 4118581.6 0 1.9372377e+08 1.662415e+14 7.6036043e-07 - 400 3.3085888e+27 9397203.3 0 2.4825816e+08 1.561692e+14 1.0196674e-06 - 500 3.9151799e+27 18408722 0 3.0106204e+08 1.5298661e+14 1.2317127e-06 - 600 6.2936721e+27 11346143 0 4.6571282e+08 1.9645007e+14 1.5419242e-06 - 700 1.2721597e+28 3830223.2 0 9.2225588e+08 3.0235577e+14 2.0250441e-06 - 800 1.3190107e+28 2831668.7 0 9.5508099e+08 2.4853932e+14 2.5542553e-06 - 900 1.3166045e+28 1911869.3 0 9.524241e+08 1.9729649e+14 3.2117896e-06 - 1000 1.3159578e+28 1995833.9 0 9.5204114e+08 1.6722163e+14 3.7875695e-06 -Loop time of 29.6266 on 4 procs for 1000 steps with 3487 atoms - -98.8% CPU use with 4 MPI tasks x 1 OpenMP threads + 100 2.3613868e+26 2297417.8 0 19345263 2.2716828e+13 5.0030006e-07 + 200 3.9573281e+27 28896934 0 3.1459311e+08 3.6928392e+14 5.1576607e-07 + 300 8.7809254e+27 38915502 0 6.7284747e+08 6.4053658e+14 6.5979263e-07 + 400 1.3210949e+28 35344681 0 9.8909868e+08 7.0953264e+14 8.9613355e-07 + 500 1.7324732e+28 21092574 0 1.2718379e+09 7.4083646e+14 1.1255254e-06 + 600 2.1194595e+28 11349855 0 1.5414769e+09 6.6250164e+14 1.5397467e-06 + 700 2.316318e+28 2515600.8 0 1.6747631e+09 5.0111859e+14 2.2246862e-06 + 800 2.363319e+28 1731461.2 0 1.7079109e+09 4.0277805e+14 2.8240193e-06 + 900 2.3668922e+28 870525.69 0 1.7096296e+09 3.1718257e+14 3.5915363e-06 + 1000 2.3654433e+28 789707.52 0 1.7085028e+09 2.5538989e+14 4.4577935e-06 +Loop time of 5.11902 on 4 procs for 1000 steps with 3487 atoms + +90.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 25.905 | 26.18 | 26.326 | 3.2 | 88.37 -Neigh | 0.15352 | 0.1872 | 0.22394 | 7.6 | 0.63 -Comm | 3.0374 | 3.1471 | 3.3731 | 7.5 | 10.62 -Output | 0.00047588 | 0.00062978 | 0.00097752 | 0.0 | 0.00 -Modify | 0.073521 | 0.081854 | 0.093222 | 2.7 | 0.28 -Other | | 0.02989 | | | 0.10 - -Nlocal: 871.75 ave 908 max 838 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 1368.25 ave 1402 max 1332 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 142294 ave 159233 max 124729 min +Pair | 3.1161 | 3.9019 | 4.7582 | 30.3 | 76.22 +Neigh | 0.0701 | 0.080061 | 0.089326 | 3.0 | 1.56 +Comm | 0.22296 | 1.0644 | 1.8357 | 57.0 | 20.79 +Output | 0.00028729 | 0.00058514 | 0.0013847 | 0.0 | 0.01 +Modify | 0.041605 | 0.043229 | 0.044626 | 0.6 | 0.84 +Other | | 0.02887 | | | 0.56 + +Nlocal: 871.75 ave 947 max 799 min Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1011 ave 1087 max 936 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 91271.8 ave 92650 max 90045 min +Histogram: 1 1 0 0 0 0 1 0 0 1 FullNghs: 302269 ave 346070 max 260820 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 1209076 Ave neighs/atom = 346.738 -Neighbor list builds = 40 +Neighbor list builds = 24 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:29 +Total wall time: 0:00:05 diff --git a/examples/peri/log.6Jul17.peri.lps.g++.1 b/examples/peri/log.27Nov18.peri.lps.g++.1 similarity index 66% rename from examples/peri/log.6Jul17.peri.lps.g++.1 rename to examples/peri/log.27Nov18.peri.lps.g++.1 index 4b2ac532d186eb979f00998dc64da06d969fd959..0b9f4b4e0bc58d1d3019f4ecb31b0d1d23620ec2 100644 --- a/examples/peri/log.6Jul17.peri.lps.g++.1 +++ b/examples/peri/log.27Nov18.peri.lps.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 1 by 1 by 1 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.00101972 secs pair_style peri/lps pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 @@ -72,35 +73,35 @@ Peridynamic bonds: Per MPI rank memory allocation (min/avg/max) = 34.91 | 34.91 | 34.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 0 0 0 0 5.0030006e-07 - 100 1.684629e+24 133446.65 0 255067.11 1.6206343e+11 5.0030006e-07 - 200 1.1380148e+27 684478.05 0 82842557 9.9178307e+13 5.5225839e-07 - 300 2.5659218e+27 5944645.9 0 1.9118934e+08 1.6231114e+14 7.6086254e-07 - 400 2.9916164e+27 13677434 0 2.2965481e+08 1.4081705e+14 1.0224963e-06 - 500 3.3570343e+27 11130894 0 2.5348933e+08 1.2577633e+14 1.2846002e-06 - 600 3.9506165e+27 6986672.5 0 2.9219831e+08 1.2659956e+14 1.5019096e-06 - 700 7.8366157e+27 11716082 0 5.7747436e+08 1.9480124e+14 1.9361899e-06 - 800 8.2483231e+27 4671647.2 0 6.0015282e+08 1.7040064e+14 2.3297298e-06 - 900 8.2720965e+27 1249680.9 0 5.9844715e+08 1.4117116e+14 2.8202052e-06 - 1000 8.2441462e+27 2278265.6 0 5.9745788e+08 1.234652e+14 3.213751e-06 -Loop time of 62.3833 on 1 procs for 1000 steps with 3487 atoms - -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + 100 2.0851116e+24 132640.06 0 283173.04 2.0059034e+11 5.0030006e-07 + 200 1.1421456e+27 733330.77 0 83189631 9.9580342e+13 5.5202528e-07 + 300 2.5694547e+27 6192900.7 0 1.9169265e+08 1.6253438e+14 7.6086363e-07 + 400 3.0375813e+27 7013786 0 2.2630957e+08 1.4286927e+14 1.0232935e-06 + 500 3.4006176e+27 5347550.9 0 2.5085245e+08 1.2727968e+14 1.2859078e-06 + 600 3.7690314e+27 8040942.9 0 2.8014319e+08 1.2082801e+14 1.5013199e-06 + 700 7.6688193e+27 8282231 0 5.6192658e+08 1.9074258e+14 1.935049e-06 + 800 8.2147783e+27 3439316.5 0 5.9649874e+08 1.6954721e+14 2.3319342e-06 + 900 8.1767735e+27 1827759 0 5.9214346e+08 1.38875e+14 2.8337987e-06 + 1000 8.1478191e+27 1415059 0 5.8964042e+08 1.2086486e+14 3.2445347e-06 +Loop time of 27.5943 on 1 procs for 1000 steps with 3487 atoms + +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 61.608 | 61.608 | 61.608 | 0.0 | 98.76 -Neigh | 0.57177 | 0.57177 | 0.57177 | 0.0 | 0.92 -Comm | 0.0030825 | 0.0030825 | 0.0030825 | 0.0 | 0.00 -Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 -Modify | 0.17278 | 0.17278 | 0.17278 | 0.0 | 0.28 -Other | | 0.02745 | | | 0.04 +Pair | 26.946 | 26.946 | 26.946 | 0.0 | 97.65 +Neigh | 0.52412 | 0.52412 | 0.52412 | 0.0 | 1.90 +Comm | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.01 +Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 +Modify | 0.10716 | 0.10716 | 0.10716 | 0.0 | 0.39 +Other | | 0.01544 | | | 0.06 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 576568 ave 576568 max 576568 min +Neighs: 578212 ave 578212 max 578212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -112,4 +113,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:01:02 +Total wall time: 0:00:27 diff --git a/examples/peri/log.6Jul17.peri.lps.g++.4 b/examples/peri/log.27Nov18.peri.lps.g++.4 similarity index 61% rename from examples/peri/log.6Jul17.peri.lps.g++.4 rename to examples/peri/log.27Nov18.peri.lps.g++.4 index 04244f012386d2e992e2fad10f8705a8998af046..4f8b53f246ad3c4cd9dbd5e4c8509a1bf5907866 100644 --- a/examples/peri/log.6Jul17.peri.lps.g++.4 +++ b/examples/peri/log.27Nov18.peri.lps.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 2 by 1 by 2 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.000591278 secs pair_style peri/lps pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 @@ -72,44 +73,44 @@ Peridynamic bonds: Per MPI rank memory allocation (min/avg/max) = 29.4 | 29.66 | 29.76 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 0 0 0 0 5.0030006e-07 - 100 1.684629e+24 133446.65 0 255067.11 1.6206343e+11 5.0030006e-07 - 200 1.1380148e+27 684478.05 0 82842557 9.9178307e+13 5.5225839e-07 - 300 2.5659218e+27 5944645.9 0 1.9118934e+08 1.6231114e+14 7.6086254e-07 - 400 2.9916164e+27 13677434 0 2.2965481e+08 1.4081705e+14 1.0224963e-06 - 500 3.3570343e+27 11130894 0 2.5348933e+08 1.2577633e+14 1.2846002e-06 - 600 3.9506165e+27 6986672.5 0 2.9219831e+08 1.2659956e+14 1.5019096e-06 - 700 7.8366157e+27 11716082 0 5.7747436e+08 1.9480124e+14 1.9361899e-06 - 800 8.2483231e+27 4671647.2 0 6.0015282e+08 1.7040064e+14 2.3297298e-06 - 900 8.2720965e+27 1249680.9 0 5.9844715e+08 1.4117116e+14 2.8202052e-06 - 1000 8.2441489e+27 2277476.2 0 5.9745729e+08 1.2346524e+14 3.213751e-06 -Loop time of 23.2656 on 4 procs for 1000 steps with 3487 atoms - -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + 100 2.1708413e+26 2019616.1 0 17691833 2.0883757e+13 5.0030006e-07 + 200 2.6858201e+27 23091889 0 2.1699255e+08 2.5837916e+14 5.0030006e-07 + 300 7.7773248e+27 36337377 0 5.9781519e+08 5.5903929e+14 6.6957466e-07 + 400 1.2392524e+28 26946130 0 9.2161463e+08 5.8015586e+14 1.0280783e-06 + 500 1.6748989e+28 24398485 0 1.2335785e+09 5.5317919e+14 1.4572494e-06 + 600 2.1137718e+28 12455731 0 1.5384766e+09 5.144781e+14 1.9774354e-06 + 700 2.2843381e+28 3012521.8 0 1.6521724e+09 4.1591669e+14 2.6434138e-06 + 800 2.30994e+28 1986584 0 1.6696295e+09 3.1911076e+14 3.4839376e-06 + 900 2.3325118e+28 935517.5 0 1.684874e+09 2.5083968e+14 4.4754707e-06 + 1000 2.3453028e+28 646658.88 0 1.6938195e+09 1.9996924e+14 5.6447777e-06 +Loop time of 3.68562 on 4 procs for 1000 steps with 3487 atoms + +97.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.801 | 21.119 | 21.525 | 6.3 | 90.78 -Neigh | 0.13851 | 0.18557 | 0.22747 | 8.5 | 0.80 -Comm | 1.5175 | 1.8689 | 2.1386 | 18.0 | 8.03 -Output | 0.00049806 | 0.00059026 | 0.00071931 | 0.0 | 0.00 -Modify | 0.063441 | 0.066235 | 0.069135 | 0.9 | 0.28 -Other | | 0.02496 | | | 0.11 - -Nlocal: 871.75 ave 939 max 805 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Nghost: 1343.25 ave 1410 max 1276 min -Histogram: 1 0 0 0 1 1 0 0 0 1 -Neighs: 144142 ave 176488 max 113797 min -Histogram: 1 0 1 0 0 0 1 0 0 1 +Pair | 2.3895 | 2.9098 | 3.4454 | 22.8 | 78.95 +Neigh | 0.089031 | 0.10631 | 0.12931 | 5.1 | 2.88 +Comm | 0.084373 | 0.61215 | 1.1154 | 48.5 | 16.61 +Output | 0.00026274 | 0.00058717 | 0.0014296 | 0.0 | 0.02 +Modify | 0.030758 | 0.032229 | 0.034897 | 0.9 | 0.87 +Other | | 0.02456 | | | 0.67 + +Nlocal: 871.75 ave 955 max 804 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1052.5 ave 1144 max 960 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 94652.8 ave 98974 max 91771 min +Histogram: 1 1 0 0 1 0 0 0 0 1 FullNghs: 302269 ave 346070 max 260820 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 1209076 Ave neighs/atom = 346.738 -Neighbor list builds = 37 +Neighbor list builds = 31 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:23 +Total wall time: 0:00:03 diff --git a/examples/peri/log.6Jul17.peri.pmb.g++.1 b/examples/peri/log.27Nov18.peri.pmb.g++.1 similarity index 80% rename from examples/peri/log.6Jul17.peri.pmb.g++.1 rename to examples/peri/log.27Nov18.peri.pmb.g++.1 index 84a439674ba9b31b75fd16893e00d9099af3229f..d00ff7e97ce1f90a1ee9144d49ac95e74da0cc4e 100644 --- a/examples/peri/log.6Jul17.peri.pmb.g++.1 +++ b/examples/peri/log.27Nov18.peri.pmb.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 1 by 1 by 1 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.000993729 secs pair_style peri/pmb pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 @@ -79,28 +80,28 @@ Step Temp E_pair E_mol TotEng Press Volume 500 4.2580877e+27 20212686 0 3.2762196e+08 1.6249923e+14 1.2611723e-06 600 5.5126512e+27 30861342 0 4.2884284e+08 1.7320038e+14 1.531873e-06 700 1.1807414e+28 23119941 0 8.7554687e+08 2.9477434e+14 1.9278632e-06 - 800 1.2424839e+28 2407365.1 0 8.994088e+08 2.3787786e+14 2.5138992e-06 - 900 1.2358397e+28 4532424.3 0 8.9673716e+08 1.9097316e+14 3.1145903e-06 - 1000 1.2341048e+28 3219355.8 0 8.9417154e+08 1.5968585e+14 3.7196039e-06 -Loop time of 28.565 on 1 procs for 1000 steps with 3487 atoms + 800 1.2424839e+28 2407361.6 0 8.994088e+08 2.3787786e+14 2.5138992e-06 + 900 1.2358395e+28 4532520.6 0 8.9673706e+08 1.9097312e+14 3.1145903e-06 + 1000 1.2341057e+28 3219939.5 0 8.9417279e+08 1.5968597e+14 3.7196039e-06 +Loop time of 15.3451 on 1 procs for 1000 steps with 3487 atoms -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 27.721 | 27.721 | 27.721 | 0.0 | 97.04 -Neigh | 0.66353 | 0.66353 | 0.66353 | 0.0 | 2.32 -Comm | 0.0027969 | 0.0027969 | 0.0027969 | 0.0 | 0.01 -Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 -Modify | 0.1566 | 0.1566 | 0.1566 | 0.0 | 0.55 -Other | | 0.02086 | | | 0.07 +Pair | 14.575 | 14.575 | 14.575 | 0.0 | 94.98 +Neigh | 0.65203 | 0.65203 | 0.65203 | 0.0 | 4.25 +Comm | 0.0019367 | 0.0019367 | 0.0019367 | 0.0 | 0.01 +Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 +Modify | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.67 +Other | | 0.01342 | | | 0.09 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 567132 ave 567132 max 567132 min +Neighs: 567140 ave 567140 max 567140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -112,4 +113,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:28 +Total wall time: 0:00:15 diff --git a/examples/peri/log.6Jul17.peri.pmb.g++.4 b/examples/peri/log.27Nov18.peri.pmb.g++.4 similarity index 77% rename from examples/peri/log.6Jul17.peri.pmb.g++.4 rename to examples/peri/log.27Nov18.peri.pmb.g++.4 index 637b2cc26aab139f83b11c4c45bb529a2a9b7cae..da5b6e0e97be1fa920e50d08e2255bb80d6a8574 100644 --- a/examples/peri/log.6Jul17.peri.pmb.g++.4 +++ b/examples/peri/log.27Nov18.peri.pmb.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 2 by 1 by 2 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.000591755 secs pair_style peri/pmb pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 @@ -79,29 +80,29 @@ Step Temp E_pair E_mol TotEng Press Volume 500 4.2580877e+27 20212686 0 3.2762196e+08 1.6249923e+14 1.2611723e-06 600 5.5126512e+27 30861342 0 4.2884284e+08 1.7320038e+14 1.531873e-06 700 1.1807414e+28 23119941 0 8.7554687e+08 2.9477434e+14 1.9278632e-06 - 800 1.2424839e+28 2407365.2 0 8.994088e+08 2.3787786e+14 2.5138992e-06 - 900 1.2358397e+28 4532423 0 8.9673716e+08 1.9097316e+14 3.1145903e-06 - 1000 1.2341048e+28 3219408.7 0 8.9417158e+08 1.5968585e+14 3.7196039e-06 -Loop time of 9.59889 on 4 procs for 1000 steps with 3487 atoms + 800 1.2424839e+28 2407361.5 0 8.994088e+08 2.3787786e+14 2.5138992e-06 + 900 1.2358395e+28 4532520.1 0 8.9673706e+08 1.9097312e+14 3.1145903e-06 + 1000 1.2341057e+28 3219974.3 0 8.9417286e+08 1.5968598e+14 3.7196039e-06 +Loop time of 4.86638 on 4 procs for 1000 steps with 3487 atoms -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.9131 | 8.1341 | 8.3286 | 6.7 | 84.74 -Neigh | 0.19736 | 0.22539 | 0.25643 | 5.6 | 2.35 -Comm | 0.92843 | 1.1536 | 1.402 | 18.4 | 12.02 -Output | 0.00053358 | 0.00059688 | 0.00070548 | 0.0 | 0.01 -Modify | 0.060774 | 0.06358 | 0.068375 | 1.2 | 0.66 -Other | | 0.02165 | | | 0.23 - -Nlocal: 871.75 ave 920 max 829 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 1343.25 ave 1386 max 1295 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 141783 ave 157099 max 127518 min -Histogram: 2 0 0 0 0 0 0 0 1 1 +Pair | 3.524 | 3.9207 | 4.4499 | 17.8 | 80.57 +Neigh | 0.12891 | 0.16928 | 0.21015 | 9.0 | 3.48 +Comm | 0.1204 | 0.70321 | 1.1349 | 46.1 | 14.45 +Output | 0.00028253 | 0.00053787 | 0.0012429 | 0.0 | 0.01 +Modify | 0.03231 | 0.033227 | 0.034578 | 0.5 | 0.68 +Other | | 0.03944 | | | 0.81 + +Nlocal: 871.75 ave 920 max 824 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 1343.25 ave 1391 max 1295 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 141785 ave 170754 max 115891 min +Histogram: 1 1 0 0 0 0 0 1 0 1 FullNghs: 302269 ave 346070 max 260820 min Histogram: 1 0 0 0 2 0 0 0 0 1 @@ -112,4 +113,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:09 +Total wall time: 0:00:04 diff --git a/examples/peri/log.6Jul17.peri.ves.g++.1 b/examples/peri/log.27Nov18.peri.ves.g++.1 similarity index 65% rename from examples/peri/log.6Jul17.peri.ves.g++.1 rename to examples/peri/log.27Nov18.peri.ves.g++.1 index 3d1d156d4a9e85a67009b97a85fa3df3f7788c9e..8f39af5bbbb5a117447df6f04f6351e03e86bbbf 100644 --- a/examples/peri/log.6Jul17.peri.ves.g++.1 +++ b/examples/peri/log.27Nov18.peri.ves.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 1 by 1 by 1 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.000948906 secs pair_style peri/ves pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001 @@ -72,44 +73,44 @@ Peridynamic bonds: Per MPI rank memory allocation (min/avg/max) = 65.41 | 65.41 | 65.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 0 0 0 0 5.0030006e-07 - 100 8.3392177e+24 247040.57 0 849083.8 8.0224286e+11 5.0030006e-07 - 200 1.1849022e+27 1158030.5 0 86701105 1.0301578e+14 5.5359205e-07 - 300 2.6287222e+27 4389155.1 0 1.9416767e+08 1.6636212e+14 7.6050375e-07 - 400 3.2718778e+27 7458219 0 2.4366885e+08 1.5439709e+14 1.0199269e-06 - 500 3.8413187e+27 6151611.4 0 2.8347258e+08 1.5008974e+14 1.2318007e-06 - 600 6.1409926e+27 18424316 0 4.6176842e+08 1.9507512e+14 1.5151227e-06 - 700 1.0046131e+28 11478344 0 7.3675086e+08 2.4228512e+14 1.9956447e-06 - 800 1.0402132e+28 4421233.6 0 7.5539495e+08 2.0512303e+14 2.4407262e-06 - 900 1.0419515e+28 7223261.3 0 7.594519e+08 1.6647307e+14 3.0124137e-06 - 1000 1.0503737e+28 2621490.6 0 7.6093049e+08 1.4315634e+14 3.5313793e-06 -Loop time of 77.2175 on 1 procs for 1000 steps with 3487 atoms - -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + 100 9.7323839e+24 248625.39 0 951247.15 9.3626715e+11 5.0030006e-07 + 200 1.2061753e+27 1013477.4 0 88092352 1.0509747e+14 5.5236899e-07 + 300 2.7144154e+27 3853028.1 0 1.998181e+08 1.7162586e+14 7.6121038e-07 + 400 3.40253e+27 12536380 0 2.5817934e+08 1.5995767e+14 1.0237832e-06 + 500 3.9896399e+27 9604773.5 0 2.9763367e+08 1.5530851e+14 1.2363731e-06 + 600 5.1484768e+27 20065080 0 3.9175529e+08 1.6320898e+14 1.5182588e-06 + 700 1.1341683e+28 8156461.7 0 8.269603e+08 2.765964e+14 1.9735225e-06 + 800 1.1679489e+28 4475262.6 0 8.4766672e+08 2.1589017e+14 2.6037667e-06 + 900 1.1714785e+28 2839888 0 8.4857954e+08 1.7092697e+14 3.2986395e-06 + 1000 1.1716494e+28 1690965.6 0 8.4755402e+08 1.3801485e+14 4.0858554e-06 +Loop time of 27.0077 on 1 procs for 1000 steps with 3487 atoms + +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 76.421 | 76.421 | 76.421 | 0.0 | 98.97 -Neigh | 0.56616 | 0.56616 | 0.56616 | 0.0 | 0.73 -Comm | 0.0038247 | 0.0038247 | 0.0038247 | 0.0 | 0.00 -Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 -Modify | 0.19434 | 0.19434 | 0.19434 | 0.0 | 0.25 -Other | | 0.03197 | | | 0.04 +Pair | 26.294 | 26.294 | 26.294 | 0.0 | 97.36 +Neigh | 0.5863 | 0.5863 | 0.5863 | 0.0 | 2.17 +Comm | 0.0051315 | 0.0051315 | 0.0051315 | 0.0 | 0.02 +Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 +Modify | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.40 +Other | | 0.01489 | | | 0.06 Nlocal: 3487 ave 3487 max 3487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 561942 ave 561942 max 561942 min +Neighs: 539960 ave 539960 max 539960 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20908e+06 ave 1.20908e+06 max 1.20908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209076 Ave neighs/atom = 346.738 -Neighbor list builds = 37 +Neighbor list builds = 42 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:01:17 +Total wall time: 0:00:27 diff --git a/examples/peri/log.6Jul17.peri.ves.g++.4 b/examples/peri/log.27Nov18.peri.ves.g++.4 similarity index 61% rename from examples/peri/log.6Jul17.peri.ves.g++.4 rename to examples/peri/log.27Nov18.peri.ves.g++.4 index bd05d58e9f45e5a27f7184c38c65377468dbd44f..c71d41da9cabcdc250bc46561ade25f59d4ba7ae 100644 --- a/examples/peri/log.6Jul17.peri.ves.g++.4 +++ b/examples/peri/log.27Nov18.peri.ves.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (6 Jul 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # small Peridynamic cylinder hit by projectile @@ -18,6 +18,7 @@ Created orthogonal box = (-0.005 -0.005 -0.005) to (0.005 0 0.005) 2 by 1 by 2 MPI processor grid create_atoms 1 region target Created 3487 atoms + Time spent = 0.000587225 secs pair_style peri/ves pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001 @@ -72,44 +73,44 @@ Peridynamic bonds: Per MPI rank memory allocation (min/avg/max) = 59.9 | 60.16 | 60.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 0 0 0 0 0 5.0030006e-07 - 100 8.3392177e+24 247040.57 0 849083.8 8.0224286e+11 5.0030006e-07 - 200 1.1849022e+27 1158030.5 0 86701105 1.0301578e+14 5.5359205e-07 - 300 2.6287222e+27 4389155.1 0 1.9416767e+08 1.6636212e+14 7.6050375e-07 - 400 3.2718778e+27 7458219 0 2.4366885e+08 1.5439709e+14 1.0199269e-06 - 500 3.8413187e+27 6151611.4 0 2.8347258e+08 1.5008974e+14 1.2318007e-06 - 600 6.1409926e+27 18424316 0 4.6176842e+08 1.9507512e+14 1.5151227e-06 - 700 1.0046131e+28 11478344 0 7.3675086e+08 2.4228512e+14 1.9956447e-06 - 800 1.0402132e+28 4421233.6 0 7.5539495e+08 2.0512303e+14 2.4407262e-06 - 900 1.0419515e+28 7223258.7 0 7.594519e+08 1.6647307e+14 3.0124137e-06 - 1000 1.0503738e+28 2621480.4 0 7.6093057e+08 1.4315636e+14 3.5313793e-06 -Loop time of 25.9768 on 4 procs for 1000 steps with 3487 atoms - -99.1% CPU use with 4 MPI tasks x 1 OpenMP threads + 100 2.3611484e+26 2297126.2 0 19343251 2.2714535e+13 5.0030006e-07 + 200 3.9696282e+27 27477818 0 3.1406199e+08 3.7046187e+14 5.1572409e-07 + 300 8.8025822e+27 32485477 0 6.6798094e+08 7.1158578e+14 5.9537958e-07 + 400 1.3288413e+28 37587857 0 9.9693436e+08 7.7688957e+14 8.2323713e-07 + 500 1.777552e+28 24842920 0 1.3081325e+09 7.3838229e+14 1.1586497e-06 + 600 2.1408855e+28 11023553 0 1.5566189e+09 6.4536834e+14 1.5966028e-06 + 700 2.2659932e+28 3494159 0 1.63941e+09 4.9466351e+14 2.2047524e-06 + 800 2.285628e+28 2220143.6 0 1.6523112e+09 3.8214902e+14 2.8786171e-06 + 900 2.2903476e+28 904133.04 0 1.6544025e+09 2.790555e+14 3.9502258e-06 + 1000 2.29097e+28 617974.86 0 1.6545656e+09 2.2599918e+14 4.8789193e-06 +Loop time of 3.73704 on 4 procs for 1000 steps with 3487 atoms + +98.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 22.455 | 23.348 | 24.175 | 14.1 | 89.88 -Neigh | 0.14472 | 0.18294 | 0.2299 | 8.6 | 0.70 -Comm | 1.4715 | 2.3485 | 3.2075 | 44.8 | 9.04 -Output | 0.000489 | 0.00059682 | 0.0007987 | 0.0 | 0.00 -Modify | 0.063634 | 0.071411 | 0.076907 | 1.9 | 0.27 -Other | | 0.02506 | | | 0.10 - -Nlocal: 871.75 ave 896 max 852 min -Histogram: 2 0 0 0 0 0 0 1 0 1 -Nghost: 1293.25 ave 1313 max 1269 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Neighs: 140486 ave 167239 max 121255 min -Histogram: 2 0 0 0 0 0 1 0 0 1 +Pair | 2.3248 | 2.876 | 3.5364 | 25.9 | 76.96 +Neigh | 0.072288 | 0.081806 | 0.091866 | 3.1 | 2.19 +Comm | 0.078943 | 0.72589 | 1.2634 | 50.3 | 19.42 +Output | 0.00028825 | 0.00057435 | 0.001307 | 0.0 | 0.02 +Modify | 0.031366 | 0.032767 | 0.035145 | 0.8 | 0.88 +Other | | 0.02002 | | | 0.54 + +Nlocal: 871.75 ave 978 max 770 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1004.75 ave 1107 max 906 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 90070.2 ave 94639 max 83936 min +Histogram: 1 0 0 0 0 1 0 1 0 1 FullNghs: 302269 ave 346070 max 260820 min Histogram: 1 0 0 0 2 0 0 0 0 1 Total # of neighbors = 1209076 Ave neighs/atom = 346.738 -Neighbor list builds = 37 +Neighbor list builds = 25 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:26 +Total wall time: 0:00:03 diff --git a/examples/pour/log.5Oct16.pour.2d.g++.1 b/examples/pour/log.27Nov18.pour.2d.g++.1 similarity index 78% rename from examples/pour/log.5Oct16.pour.2d.g++.1 rename to examples/pour/log.27Nov18.pour.2d.g++.1 index f80a61a55fae99f602ee116c7a2dc70e368c3340..d8b615816f5a5968bd5700bea12de8e295c028b5 100644 --- a/examples/pour/log.5Oct16.pour.2d.g++.1 +++ b/examples/pour/log.27Nov18.pour.2d.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pour 2d granular particles into container dimension 2 @@ -40,7 +41,7 @@ compute 1 all erotate/sphere thermo_style custom step atoms ke c_1 vol thermo 1000 thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes +compute_modify thermo_temp dynamic/dof yes #dump id all atom 250 dump.pour @@ -52,13 +53,18 @@ compute_modify thermo_temp dynamic yes run 25000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 1.2 - binsize = 0.6 -> bins = 167 84 2 -Memory usage per processor = 2.75186 Mbytes + binsize = 0.6, bins = 167 84 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.804 | 5.804 | 5.804 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 5000 1000 224 201.77464 0 5000 @@ -86,20 +92,20 @@ Step Atoms KinEng c_1 Volume 23000 1000 16.115382 7.9435503 5000 24000 1000 11.971003 5.9411126 5000 25000 1000 10.404117 4.3811155 5000 -Loop time of 3.00132 on 1 procs for 25000 steps with 1000 atoms +Loop time of 2.72875 on 1 procs for 25000 steps with 1000 atoms -Performance: 719682.852 tau/day, 8329.663 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 791570.958 tau/day, 9161.701 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2554 | 1.2554 | 1.2554 | 0.0 | 41.83 -Neigh | 0.4288 | 0.4288 | 0.4288 | 0.0 | 14.29 -Comm | 0.0078034 | 0.0078034 | 0.0078034 | 0.0 | 0.26 -Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 -Modify | 1.177 | 1.177 | 1.177 | 0.0 | 39.21 -Other | | 0.132 | | | 4.40 +Pair | 0.95597 | 0.95597 | 0.95597 | 0.0 | 35.03 +Neigh | 0.38475 | 0.38475 | 0.38475 | 0.0 | 14.10 +Comm | 0.010862 | 0.010862 | 0.010862 | 0.0 | 0.40 +Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.02 +Modify | 1.2364 | 1.2364 | 1.2364 | 0.0 | 45.31 +Other | | 0.1402 | | | 5.14 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -112,4 +118,4 @@ Total # of neighbors = 2374 Ave neighs/atom = 2.374 Neighbor list builds = 2089 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:02 diff --git a/examples/pour/log.5Oct16.pour.2d.g++.4 b/examples/pour/log.27Nov18.pour.2d.g++.4 similarity index 78% rename from examples/pour/log.5Oct16.pour.2d.g++.4 rename to examples/pour/log.27Nov18.pour.2d.g++.4 index ee88b942842896e315bd56c2d646038a569997af..a491cf4866d58f242c482d25e68ee7b4c1e168cf 100644 --- a/examples/pour/log.5Oct16.pour.2d.g++.4 +++ b/examples/pour/log.27Nov18.pour.2d.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pour 2d granular particles into container dimension 2 @@ -40,7 +41,7 @@ compute 1 all erotate/sphere thermo_style custom step atoms ke c_1 vol thermo 1000 thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes +compute_modify thermo_temp dynamic/dof yes #dump id all atom 250 dump.pour @@ -52,13 +53,18 @@ compute_modify thermo_temp dynamic yes run 25000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 1.2 - binsize = 0.6 -> bins = 167 84 2 -Memory usage per processor = 2.7174 Mbytes + binsize = 0.6, bins = 167 84 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.77 | 5.77 | 5.77 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 5000 1000 224 201.77464 0 5000 @@ -86,20 +92,20 @@ Step Atoms KinEng c_1 Volume 23000 1000 11.97674 5.2548063 5000 24000 1000 7.8974699 3.7396899 5000 25000 1000 6.1288038 2.2056805 5000 -Loop time of 0.974647 on 4 procs for 25000 steps with 1000 atoms +Loop time of 0.901039 on 4 procs for 25000 steps with 1000 atoms -Performance: 2216187.157 tau/day, 25650.314 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2397232.992 tau/day, 27745.752 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.29556 | 0.31544 | 0.33654 | 3.0 | 32.36 -Neigh | 0.10012 | 0.10782 | 0.11355 | 1.7 | 11.06 -Comm | 0.081835 | 0.087606 | 0.098412 | 2.2 | 8.99 -Output | 0.00039244 | 0.00043273 | 0.0004766 | 0.2 | 0.04 -Modify | 0.28155 | 0.29814 | 0.31262 | 2.2 | 30.59 -Other | | 0.1652 | | | 16.95 +Pair | 0.21557 | 0.22754 | 0.23651 | 1.9 | 25.25 +Neigh | 0.098304 | 0.10178 | 0.10595 | 1.0 | 11.30 +Comm | 0.051792 | 0.066485 | 0.079589 | 3.8 | 7.38 +Output | 0.00052619 | 0.00061941 | 0.00082016 | 0.0 | 0.07 +Modify | 0.31782 | 0.32767 | 0.33815 | 1.5 | 36.37 +Other | | 0.1769 | | | 19.64 Nlocal: 250 ave 267 max 232 min Histogram: 1 0 0 0 1 1 0 0 0 1 diff --git a/examples/pour/log.5Oct16.pour.2d.molecule.g++.1 b/examples/pour/log.27Nov18.pour.2d.molecule.g++.1 similarity index 78% rename from examples/pour/log.5Oct16.pour.2d.molecule.g++.1 rename to examples/pour/log.27Nov18.pour.2d.molecule.g++.1 index c4533f3f0cd177120302479d971a243e007c8f2e..5eff1843e78ac50acf6a1a6c122234f2c73b267b 100644 --- a/examples/pour/log.5Oct16.pour.2d.molecule.g++.1 +++ b/examples/pour/log.27Nov18.pour.2d.molecule.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pour 2d granular particles into container dimension 2 @@ -34,11 +35,11 @@ fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NU molecule object molecule.vshape Read molecule object: - 5 atoms with 1 types - 0 bonds with 0 types - 0 angles with 0 types - 0 dihedrals with 0 types - 0 impropers with 0 types + 5 atoms with max type 1 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 fix 3 all rigid/small molecule mol object 0 rigid bodies with 0 atoms 2.23607 = max distance from body owner to body atom @@ -55,7 +56,7 @@ compute 1 all erotate/sphere compute Tsphere all temp/sphere thermo_style custom step atoms ke c_1 vol thermo_modify lost ignore norm no temp Tsphere -compute_modify Tsphere dynamic yes +compute_modify Tsphere dynamic/dof yes thermo 1000 @@ -73,13 +74,18 @@ thermo 1000 run 25000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 2.5 - binsize = 0.6 -> bins = 167 84 2 -Memory usage per processor = 2.75807 Mbytes + binsize = 0.6, bins = 167 84 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.81 | 5.81 | 5.81 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 5000 1000 130 259.24123 2.3772821e-30 5000 @@ -106,21 +112,21 @@ Step Atoms KinEng c_1 Volume 22000 1040 1262.0253 1.6097601 5000 23000 1040 1042.7 3.1078701 5000 24000 1040 1167.4717 1.4954047 5000 - 25000 1170 1214.9087 2.4525541 5000 -Loop time of 3.19438 on 1 procs for 25000 steps with 1170 atoms + 25000 1170 1214.9087 2.4525535 5000 +Loop time of 3.36515 on 1 procs for 25000 steps with 1170 atoms -Performance: 676187.595 tau/day, 7826.245 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 641872.369 tau/day, 7429.078 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.87733 | 0.87733 | 0.87733 | 0.0 | 27.46 -Neigh | 0.25913 | 0.25913 | 0.25913 | 0.0 | 8.11 -Comm | 0.0095103 | 0.0095103 | 0.0095103 | 0.0 | 0.30 -Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.01 -Modify | 1.941 | 1.941 | 1.941 | 0.0 | 60.76 -Other | | 0.107 | | | 3.35 +Pair | 0.73922 | 0.73922 | 0.73922 | 0.0 | 21.97 +Neigh | 0.22808 | 0.22808 | 0.22808 | 0.0 | 6.78 +Comm | 0.013331 | 0.013331 | 0.013331 | 0.0 | 0.40 +Output | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.02 +Modify | 2.2694 | 2.2694 | 2.2694 | 0.0 | 67.44 +Other | | 0.1143 | | | 3.40 Nlocal: 1170 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/pour/log.5Oct16.pour.2d.molecule.g++.4 b/examples/pour/log.27Nov18.pour.2d.molecule.g++.4 similarity index 78% rename from examples/pour/log.5Oct16.pour.2d.molecule.g++.4 rename to examples/pour/log.27Nov18.pour.2d.molecule.g++.4 index 604fd716739325b1a854931c3cf64d87cd09b5e6..2fae548aab48f7bc79404c226ac03f4d4bfd56a1 100644 --- a/examples/pour/log.5Oct16.pour.2d.molecule.g++.4 +++ b/examples/pour/log.27Nov18.pour.2d.molecule.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pour 2d granular particles into container dimension 2 @@ -34,11 +35,11 @@ fix ywalls all wall/gran hertz/history 4000.0 NULL 100.0 NULL 0 1 yplane 0 NU molecule object molecule.vshape Read molecule object: - 5 atoms with 1 types - 0 bonds with 0 types - 0 angles with 0 types - 0 dihedrals with 0 types - 0 impropers with 0 types + 5 atoms with max type 1 + 0 bonds with max type 0 + 0 angles with max type 0 + 0 dihedrals with max type 0 + 0 impropers with max type 0 fix 3 all rigid/small molecule mol object 0 rigid bodies with 0 atoms 2.23607 = max distance from body owner to body atom @@ -55,7 +56,7 @@ compute 1 all erotate/sphere compute Tsphere all temp/sphere thermo_style custom step atoms ke c_1 vol thermo_modify lost ignore norm no temp Tsphere -compute_modify Tsphere dynamic yes +compute_modify Tsphere dynamic/dof yes thermo 1000 @@ -73,13 +74,18 @@ thermo 1000 run 25000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 2.5 - binsize = 0.6 -> bins = 167 84 2 -Memory usage per processor = 2.72041 Mbytes + binsize = 0.6, bins = 167 84 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hertz/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/2d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.773 | 5.773 | 5.773 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 5000 1000 130 259.24123 2.3773387e-30 5000 @@ -106,21 +112,21 @@ Step Atoms KinEng c_1 Volume 22000 1040 1226.7461 1.2299974 5000 23000 1040 1106.7165 3.1057108 5000 24000 1040 1161.9203 2.0994962 5000 - 25000 1170 1187.5093 2.959617 5000 -Loop time of 1.20622 on 4 procs for 25000 steps with 1170 atoms + 25000 1170 1187.5093 2.9596172 5000 +Loop time of 1.4211 on 4 procs for 25000 steps with 1170 atoms -Performance: 1790713.641 tau/day, 20725.852 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1519946.444 tau/day, 17591.973 timesteps/s +94.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22275 | 0.23039 | 0.23778 | 1.1 | 19.10 -Neigh | 0.064599 | 0.067646 | 0.069656 | 0.7 | 5.61 -Comm | 0.079895 | 0.092342 | 0.10857 | 3.5 | 7.66 -Output | 0.00061584 | 0.00065601 | 0.00075412 | 0.2 | 0.05 -Modify | 0.69333 | 0.69728 | 0.70102 | 0.3 | 57.81 -Other | | 0.1179 | | | 9.78 +Pair | 0.19053 | 0.21869 | 0.23582 | 3.7 | 15.39 +Neigh | 0.06394 | 0.066575 | 0.070017 | 0.9 | 4.68 +Comm | 0.055579 | 0.070079 | 0.080658 | 3.4 | 4.93 +Output | 0.0012593 | 0.0031545 | 0.0088205 | 5.8 | 0.22 +Modify | 0.89034 | 0.9006 | 0.91315 | 0.9 | 63.37 +Other | | 0.162 | | | 11.40 Nlocal: 292.5 ave 296 max 285 min Histogram: 1 0 0 0 0 0 0 0 1 2 diff --git a/examples/pour/log.5Oct16.pour.g++.1 b/examples/pour/log.27Nov18.pour.g++.1 similarity index 77% rename from examples/pour/log.5Oct16.pour.g++.1 rename to examples/pour/log.27Nov18.pour.g++.1 index 23e2acd6ddfab55a72ef68ca3490848b585fc128..a1ebc335cdcf24aff4292c5c7e7721286e0791ce 100644 --- a/examples/pour/log.5Oct16.pour.g++.1 +++ b/examples/pour/log.27Nov18.pour.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pour granular particles into chute container, then induce flow atom_style sphere @@ -36,7 +37,7 @@ compute 1 all erotate/sphere thermo_style custom step atoms ke c_1 vol thermo 1000 thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes +compute_modify thermo_temp dynamic/dof yes #dump id all atom 1000 dump.pour @@ -48,13 +49,18 @@ compute_modify thermo_temp dynamic yes run 25000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 1.2 - binsize = 0.6 -> bins = 34 34 28 -Memory usage per processor = 2.90017 Mbytes + binsize = 0.6, bins = 34 34 28 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 6600 1000 402 768.04606 0 6600 @@ -82,20 +88,20 @@ Step Atoms KinEng c_1 Volume 23000 3000 446.47658 39.719019 6600 24000 3000 331.57201 24.034747 6600 25000 3000 239.90493 18.457205 6600 -Loop time of 9.8391 on 1 procs for 25000 steps with 3000 atoms +Loop time of 8.66761 on 1 procs for 25000 steps with 3000 atoms -Performance: 219532.250 tau/day, 2540.883 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 249203.592 tau/day, 2884.301 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.5009 | 5.5009 | 5.5009 | 0.0 | 55.91 -Neigh | 1.57 | 1.57 | 1.57 | 0.0 | 15.96 -Comm | 0.20079 | 0.20079 | 0.20079 | 0.0 | 2.04 -Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 -Modify | 2.2916 | 2.2916 | 2.2916 | 0.0 | 23.29 -Other | | 0.2752 | | | 2.80 +Pair | 4.5311 | 4.5311 | 4.5311 | 0.0 | 52.28 +Neigh | 1.4556 | 1.4556 | 1.4556 | 0.0 | 16.79 +Comm | 0.2322 | 0.2322 | 0.2322 | 0.0 | 2.68 +Output | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.01 +Modify | 2.1642 | 2.1642 | 2.1642 | 0.0 | 24.97 +Other | | 0.2837 | | | 3.27 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -112,7 +118,7 @@ Dangerous builds = 0 unfix ins fix 2 all gravity 1.0 chute 26.0 run 25000 -Memory usage per processor = 7.31316 Mbytes +Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step Atoms KinEng c_1 Volume 25000 3000 239.90493 18.457205 6600 26000 3000 86.453151 19.990229 6600 @@ -140,20 +146,20 @@ Step Atoms KinEng c_1 Volume 48000 3000 16184.643 202.00907 6600 49000 3000 17573.204 215.30429 6600 50000 3000 19117.749 232.28939 6600 -Loop time of 18.9367 on 1 procs for 25000 steps with 3000 atoms +Loop time of 16.4345 on 1 procs for 25000 steps with 3000 atoms -Performance: 114064.182 tau/day, 1320.187 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 131430.508 tau/day, 1521.186 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 12.058 | 12.058 | 12.058 | 0.0 | 63.68 -Neigh | 2.3177 | 2.3177 | 2.3177 | 0.0 | 12.24 -Comm | 0.4221 | 0.4221 | 0.4221 | 0.0 | 2.23 -Output | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.00 -Modify | 3.6817 | 3.6817 | 3.6817 | 0.0 | 19.44 -Other | | 0.4563 | | | 2.41 +Pair | 9.893 | 9.893 | 9.893 | 0.0 | 60.20 +Neigh | 2.1448 | 2.1448 | 2.1448 | 0.0 | 13.05 +Comm | 0.47991 | 0.47991 | 0.47991 | 0.0 | 2.92 +Output | 0.0011523 | 0.0011523 | 0.0011523 | 0.0 | 0.01 +Modify | 3.4635 | 3.4635 | 3.4635 | 0.0 | 21.07 +Other | | 0.4522 | | | 2.75 Nlocal: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -166,4 +172,4 @@ Total # of neighbors = 13997 Ave neighs/atom = 4.66567 Neighbor list builds = 836 Dangerous builds = 0 -Total wall time: 0:00:28 +Total wall time: 0:00:25 diff --git a/examples/pour/log.5Oct16.pour.g++.4 b/examples/pour/log.27Nov18.pour.g++.4 similarity index 77% rename from examples/pour/log.5Oct16.pour.g++.4 rename to examples/pour/log.27Nov18.pour.g++.4 index 28e463121a9a8cb449b4bc76c5b81d7b6d58cef1..004bf92608c893e70d6baac02a2c23e9bb5a7fad 100644 --- a/examples/pour/log.5Oct16.pour.g++.4 +++ b/examples/pour/log.27Nov18.pour.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Pour granular particles into chute container, then induce flow atom_style sphere @@ -36,7 +37,7 @@ compute 1 all erotate/sphere thermo_style custom step atoms ke c_1 vol thermo 1000 thermo_modify lost ignore norm no -compute_modify thermo_temp dynamic yes +compute_modify thermo_temp dynamic/dof yes #dump id all atom 1000 dump.pour @@ -48,13 +49,18 @@ compute_modify thermo_temp dynamic yes run 25000 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1.2 ghost atom cutoff = 1.2 - binsize = 0.6 -> bins = 34 34 28 -Memory usage per processor = 2.7753 Mbytes + binsize = 0.6, bins = 34 34 28 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair gran/hooke/history, perpetual + attributes: half, newton off, size, history + pair build: half/size/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step Atoms KinEng c_1 Volume 0 0 -0 0 6600 1000 402 768.04606 0 6600 @@ -82,20 +88,20 @@ Step Atoms KinEng c_1 Volume 23000 3000 456.26221 36.394458 6600 24000 3000 334.38331 26.256087 6600 25000 3000 233.7217 18.768345 6600 -Loop time of 3.00537 on 4 procs for 25000 steps with 3000 atoms +Loop time of 2.79912 on 4 procs for 25000 steps with 3000 atoms -Performance: 718714.211 tau/day, 8318.452 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 771671.423 tau/day, 8931.382 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.328 | 1.3659 | 1.4112 | 2.9 | 45.45 -Neigh | 0.39528 | 0.40948 | 0.42265 | 1.6 | 13.62 -Comm | 0.36134 | 0.36901 | 0.37668 | 0.9 | 12.28 -Output | 0.00052094 | 0.00060934 | 0.0006752 | 0.2 | 0.02 -Modify | 0.5892 | 0.60403 | 0.61671 | 1.3 | 20.10 -Other | | 0.2564 | | | 8.53 +Pair | 1.0916 | 1.1431 | 1.1982 | 4.0 | 40.84 +Neigh | 0.37439 | 0.39186 | 0.41149 | 2.6 | 14.00 +Comm | 0.32241 | 0.32795 | 0.33831 | 1.1 | 11.72 +Output | 0.00068283 | 0.0029467 | 0.0094671 | 6.9 | 0.11 +Modify | 0.5813 | 0.5952 | 0.60947 | 1.5 | 21.26 +Other | | 0.3381 | | | 12.08 Nlocal: 750 ave 765 max 730 min Histogram: 1 0 0 0 1 0 0 0 1 1 @@ -112,7 +118,7 @@ Dangerous builds = 0 unfix ins fix 2 all gravity 1.0 chute 26.0 run 25000 -Memory usage per processor = 7.16682 Mbytes +Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.39 | 13.06 Mbytes Step Atoms KinEng c_1 Volume 25000 3000 233.7217 18.768345 6600 26000 3000 80.58756 21.114703 6600 @@ -140,20 +146,20 @@ Step Atoms KinEng c_1 Volume 48000 3000 15555.796 204.40316 6600 49000 3000 16694.338 208.98934 6600 50000 3000 17936.665 192.19442 6600 -Loop time of 5.5877 on 4 procs for 25000 steps with 3000 atoms +Loop time of 5.65089 on 4 procs for 25000 steps with 3000 atoms -Performance: 386563.121 tau/day, 4474.110 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 382240.368 tau/day, 4424.078 timesteps/s +94.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.9862 | 3.0411 | 3.0685 | 1.9 | 54.42 -Neigh | 0.58638 | 0.60065 | 0.61313 | 1.2 | 10.75 -Comm | 0.49186 | 0.50314 | 0.51344 | 1.2 | 9.00 -Output | 0.00076151 | 0.0010245 | 0.0012021 | 0.5 | 0.02 -Modify | 0.93086 | 0.95139 | 0.96527 | 1.3 | 17.03 -Other | | 0.4904 | | | 8.78 +Pair | 2.5656 | 2.5853 | 2.6068 | 0.9 | 45.75 +Neigh | 0.57736 | 0.59939 | 0.61824 | 1.9 | 10.61 +Comm | 0.58146 | 0.63908 | 0.70461 | 5.5 | 11.31 +Output | 0.00081015 | 0.002184 | 0.0061922 | 5.0 | 0.04 +Modify | 0.91975 | 0.93371 | 0.95875 | 1.5 | 16.52 +Other | | 0.8912 | | | 15.77 Nlocal: 750 ave 758 max 741 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/python/log.27Nov18.fix_python_invoke.g++.1 b/examples/python/log.27Nov18.fix_python_invoke.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..094c667a5d758b8f625d997107ddf9b6ae249809 --- /dev/null +++ b/examples/python/log.27Nov18.fix_python_invoke.g++.1 @@ -0,0 +1,100 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000678539 secs +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +python end_of_step_callback here """ +from __future__ import print_function +from lammps import lammps +def end_of_step_callback(lmp): + L = lammps(ptr=lmp) + t = L.extract_global("ntimestep", 0) + print("### END OF STEP ###", t) +def post_force_callback(lmp, v): + L = lammps(ptr=lmp) + t = L.extract_global("ntimestep", 0) + print("### POST_FORCE ###", t) +""" + +fix 1 all nve +fix 2 all python/invoke 50 end_of_step end_of_step_callback +fix 3 all python/invoke 50 post_force post_force_callback + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 + 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 + 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 + 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 + 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 +Loop time of 0.732007 on 1 procs for 250 steps with 4000 atoms + +Performance: 147539.519 tau/day, 341.527 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.60651 | 0.60651 | 0.60651 | 0.0 | 82.86 +Neigh | 0.092702 | 0.092702 | 0.092702 | 0.0 | 12.66 +Comm | 0.013686 | 0.013686 | 0.013686 | 0.0 | 1.87 +Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 +Modify | 0.016055 | 0.016055 | 0.016055 | 0.0 | 2.19 +Other | | 0.00289 | | | 0.39 + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5499 ave 5499 max 5499 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 151513 ave 151513 max 151513 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 151513 +Ave neighs/atom = 37.8783 +Neighbor list builds = 12 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/python/log.27Nov18.fix_python_invoke.g++.4 b/examples/python/log.27Nov18.fix_python_invoke.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..17c48e0f4866a3d9a631c04380aab55eb43e3041 --- /dev/null +++ b/examples/python/log.27Nov18.fix_python_invoke.g++.4 @@ -0,0 +1,100 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000408888 secs +mass 1 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +python end_of_step_callback here """ +from __future__ import print_function +from lammps import lammps +def end_of_step_callback(lmp): + L = lammps(ptr=lmp) + t = L.extract_global("ntimestep", 0) + print("### END OF STEP ###", t) +def post_force_callback(lmp, v): + L = lammps(ptr=lmp) + t = L.extract_global("ntimestep", 0) + print("### POST_FORCE ###", t) +""" + +fix 1 all nve +fix 2 all python/invoke 50 end_of_step end_of_step_callback +fix 3 all python/invoke 50 post_force post_force_callback + +#dump id all atom 50 dump.melt + +#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 3 + +thermo 50 +run 250 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 + 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 + 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 + 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 + 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 +Loop time of 0.227907 on 4 procs for 250 steps with 4000 atoms + +Performance: 473877.870 tau/day, 1096.940 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.15923 | 0.16507 | 0.17227 | 1.2 | 72.43 +Neigh | 0.02438 | 0.025177 | 0.025757 | 0.4 | 11.05 +Comm | 0.022418 | 0.030157 | 0.036685 | 2.9 | 13.23 +Output | 0.00052595 | 0.00092125 | 0.0011675 | 0.0 | 0.40 +Modify | 0.0053911 | 0.0057266 | 0.006294 | 0.5 | 2.51 +Other | | 0.0008523 | | | 0.37 + +Nlocal: 1000 ave 1010 max 982 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2703.75 ave 2713 max 2689 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 37915.5 ave 39239 max 36193 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 151662 +Ave neighs/atom = 37.9155 +Neighbor list builds = 12 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/python/log.27Nov18.fix_python_move_nve_melt.g++.1 b/examples/python/log.27Nov18.fix_python_move_nve_melt.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..414ac697476a24fe83796c0f7de6c82a9cbb3df9 --- /dev/null +++ b/examples/python/log.27Nov18.fix_python_move_nve_melt.g++.1 @@ -0,0 +1,77 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000658989 secs +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE + +thermo 50 +run 250 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 + 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 + 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 + 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 + 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 +Loop time of 12.0574 on 1 procs for 250 steps with 4000 atoms + +Performance: 8957.186 tau/day, 20.734 timesteps/s +98.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.61686 | 0.61686 | 0.61686 | 0.0 | 5.12 +Neigh | 0.094026 | 0.094026 | 0.094026 | 0.0 | 0.78 +Comm | 0.015743 | 0.015743 | 0.015743 | 0.0 | 0.13 +Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 +Modify | 11.328 | 11.328 | 11.328 | 0.0 | 93.95 +Other | | 0.002812 | | | 0.02 + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5499 ave 5499 max 5499 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 151513 ave 151513 max 151513 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 151513 +Ave neighs/atom = 37.8783 +Neighbor list builds = 12 +Dangerous builds not checked +Total wall time: 0:00:12 diff --git a/examples/python/log.27Nov18.fix_python_move_nve_melt.g++.4 b/examples/python/log.27Nov18.fix_python_move_nve_melt.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..8a8f4e4f3385115405a2a80bd11959d57c667565 --- /dev/null +++ b/examples/python/log.27Nov18.fix_python_move_nve_melt.g++.4 @@ -0,0 +1,77 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.00041604 secs +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE + +thermo 50 +run 250 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 + 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 + 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 + 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 + 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 +Loop time of 3.60532 on 4 procs for 250 steps with 4000 atoms + +Performance: 29955.711 tau/day, 69.342 timesteps/s +95.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.15953 | 0.16556 | 0.16945 | 0.9 | 4.59 +Neigh | 0.024014 | 0.024431 | 0.024704 | 0.2 | 0.68 +Comm | 0.10837 | 0.26844 | 0.38063 | 19.1 | 7.45 +Output | 0.00021553 | 0.0063262 | 0.0088348 | 4.5 | 0.18 +Modify | 3.0299 | 3.138 | 3.3038 | 5.7 | 87.04 +Other | | 0.002585 | | | 0.07 + +Nlocal: 1000 ave 1010 max 982 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2703.75 ave 2713 max 2689 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 37915.5 ave 39239 max 36193 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 151662 +Ave neighs/atom = 37.9155 +Neighbor list builds = 12 +Dangerous builds not checked +Total wall time: 0:00:03 diff --git a/examples/python/log.27Nov18.fix_python_move_nve_melt_opt.g++.1 b/examples/python/log.27Nov18.fix_python_move_nve_melt_opt.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..e3c9ee4aa21c8394e65efc53412dd498244c752c --- /dev/null +++ b/examples/python/log.27Nov18.fix_python_move_nve_melt_opt.g++.1 @@ -0,0 +1,77 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000703096 secs +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE_Opt + +thermo 50 +run 250 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 + 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 + 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 + 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 + 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 +Loop time of 0.806998 on 1 procs for 250 steps with 4000 atoms + +Performance: 133829.286 tau/day, 309.790 timesteps/s +95.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.60639 | 0.60639 | 0.60639 | 0.0 | 75.14 +Neigh | 0.092807 | 0.092807 | 0.092807 | 0.0 | 11.50 +Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 1.71 +Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 +Modify | 0.091672 | 0.091672 | 0.091672 | 0.0 | 11.36 +Other | | 0.00213 | | | 0.26 + +Nlocal: 4000 ave 4000 max 4000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5499 ave 5499 max 5499 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 151513 ave 151513 max 151513 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 151513 +Ave neighs/atom = 37.8783 +Neighbor list builds = 12 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/python/log.27Nov18.fix_python_move_nve_melt_opt.g++.4 b/examples/python/log.27Nov18.fix_python_move_nve_melt_opt.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..b4fbdcbc44fe957532e4b8ab5b73678a3a1a2e0a --- /dev/null +++ b/examples/python/log.27Nov18.fix_python_move_nve_melt_opt.g++.4 @@ -0,0 +1,77 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 3d Lennard-Jones melt + +units lj +atom_style atomic + +lattice fcc 0.8442 +Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 +region box block 0 10 0 10 0 10 +create_box 1 box +Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 4000 atoms + Time spent = 0.000407457 secs +mass * 1.0 + +velocity all create 3.0 87287 + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 2.5 + +neighbor 0.3 bin +neigh_modify every 20 delay 0 check no + +fix 1 all python/move py_nve.NVE_Opt + +thermo 50 +run 250 +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 3 -6.7733681 0 -2.2744931 -3.7033504 + 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 + 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 + 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 + 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 + 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 +Loop time of 0.283796 on 4 procs for 250 steps with 4000 atoms + +Performance: 380554.630 tau/day, 880.913 timesteps/s +93.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.16068 | 0.16297 | 0.167 | 0.6 | 57.42 +Neigh | 0.024281 | 0.02511 | 0.027018 | 0.7 | 8.85 +Comm | 0.033199 | 0.035637 | 0.03814 | 1.3 | 12.56 +Output | 0.00044489 | 0.00057381 | 0.00065589 | 0.0 | 0.20 +Modify | 0.056902 | 0.058489 | 0.06128 | 0.7 | 20.61 +Other | | 0.001018 | | | 0.36 + +Nlocal: 1000 ave 1010 max 982 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 2703.75 ave 2713 max 2689 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +Neighs: 37915.5 ave 39239 max 36193 min +Histogram: 1 0 0 0 0 1 1 0 0 1 + +Total # of neighbors = 151662 +Ave neighs/atom = 37.9155 +Neighbor list builds = 12 +Dangerous builds not checked +Total wall time: 0:00:00 diff --git a/examples/python/log.27Nov18.pair_python_coulomb.g++.1 b/examples/python/log.27Nov18.pair_python_coulomb.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..e1f0aba1bf9eb47e760e73d61da1c850fad6f552 --- /dev/null +++ b/examples/python/log.27Nov18.pair_python_coulomb.g++.1 @@ -0,0 +1,178 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +units real +atom_style full + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +pair_style hybrid/overlay coul/cut 12.0 python 12.0 + +pair_coeff * * coul/cut +pair_coeff * * python py_pot.LJCutSPCE OW NULL + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +special_bonds lj/coul 0.0 0.0 1.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 2 = max # of special neighbors + +neighbor 2.0 bin + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 1500 = # of frozen angles +fix 2 all nvt temp 300.0 300.0 100.0 + +# create combined lj/coul table for all atom types +# generate tabulated potential from python variant +pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair python, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair python, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair python, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + +# switch to tabulated potential +pair_style table linear 2000 pppm +pair_coeff 1 1 spce.table OW-OW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) +pair_coeff 1 2 spce.table OW-HW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) +pair_coeff 2 2 spce.table HW-HW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 25.18 | 25.18 | 25.18 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -18173.499 0 -18173.499 -2019.6011 + 10 146.87683 -19431.334 0 -18118.336 -4804.774 + 20 183.13008 -19192.694 0 -17555.612 -5105.075 + 30 205.91102 -18124.567 0 -16283.836 -4052.5955 + 40 241.34432 -18154.089 0 -15996.604 -3187.3994 + 50 265.93905 -19712.779 0 -17335.431 -2716.3264 + 60 273.67861 -21092.479 0 -18645.943 -2266.2648 + 70 288.39213 -19794.592 0 -17216.526 -1207.5782 + 80 300.36209 -20235.73 0 -17550.658 -1345.2669 + 90 303.8567 -21670.331 0 -18954.02 -2207.0831 + 100 304.10875 -19847.214 0 -17128.649 -1431.7749 +Loop time of 5.78394 on 1 procs for 100 steps with 4500 atoms + +Performance: 1.494 ns/day, 16.066 hours/ns, 17.289 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4417 | 5.4417 | 5.4417 | 0.0 | 94.08 +Bond | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 +Neigh | 0.26895 | 0.26895 | 0.26895 | 0.0 | 4.65 +Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 0.33 +Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.01 +Modify | 0.050508 | 0.050508 | 0.050508 | 0.0 | 0.87 +Other | | 0.003098 | | | 0.05 + +Nlocal: 4500 ave 4500 max 4500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 21269 ave 21269 max 21269 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.59772e+06 ave 2.59772e+06 max 2.59772e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2597720 +Ave neighs/atom = 577.271 +Ave special neighs/atom = 2 +Neighbor list builds = 3 +Dangerous builds = 0 + +shell rm spce.table + +Total wall time: 0:00:06 diff --git a/examples/python/log.27Nov18.pair_python_coulomb.g++.4 b/examples/python/log.27Nov18.pair_python_coulomb.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..65580852464a498680a72b501e5918bc0004c590 --- /dev/null +++ b/examples/python/log.27Nov18.pair_python_coulomb.g++.4 @@ -0,0 +1,178 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +units real +atom_style full + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +pair_style hybrid/overlay coul/cut 12.0 python 12.0 + +pair_coeff * * coul/cut +pair_coeff * * python py_pot.LJCutSPCE OW NULL + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +special_bonds lj/coul 0.0 0.0 1.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 2 = max # of special neighbors + +neighbor 2.0 bin + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 1500 = # of frozen angles +fix 2 all nvt temp 300.0 300.0 100.0 + +# create combined lj/coul table for all atom types +# generate tabulated potential from python variant +pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair python, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair python, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none +pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair coul/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair python, perpetual, skip from (1) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + +# switch to tabulated potential +pair_style table linear 2000 pppm +pair_coeff 1 1 spce.table OW-OW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) +pair_coeff 1 2 spce.table OW-HW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) +pair_coeff 2 2 spce.table HW-HW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) + +thermo 10 +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.01 | 10.01 | 10.01 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -18173.499 0 -18173.499 -2019.6011 + 10 146.87683 -19431.334 0 -18118.336 -4804.774 + 20 183.13008 -19192.694 0 -17555.612 -5105.075 + 30 205.91102 -18124.567 0 -16283.836 -4052.5955 + 40 241.34432 -18154.089 0 -15996.604 -3187.3994 + 50 265.93905 -19712.779 0 -17335.431 -2716.3264 + 60 273.67861 -21092.479 0 -18645.943 -2266.2648 + 70 288.39213 -19794.592 0 -17216.526 -1207.5782 + 80 300.36209 -20235.73 0 -17550.658 -1345.2669 + 90 303.8567 -21670.331 0 -18954.02 -2207.0831 + 100 304.10875 -19847.214 0 -17128.649 -1431.7749 +Loop time of 1.64676 on 4 procs for 100 steps with 4500 atoms + +Performance: 5.247 ns/day, 4.574 hours/ns, 60.725 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.4241 | 1.4506 | 1.5134 | 3.0 | 88.09 +Bond | 9.8705e-05 | 0.00010312 | 0.00010729 | 0.0 | 0.01 +Neigh | 0.071698 | 0.071712 | 0.07172 | 0.0 | 4.35 +Comm | 0.027696 | 0.090501 | 0.11691 | 12.1 | 5.50 +Output | 0.00032783 | 0.00048846 | 0.00096679 | 0.0 | 0.03 +Modify | 0.030543 | 0.030691 | 0.030788 | 0.1 | 1.86 +Other | | 0.002627 | | | 0.16 + +Nlocal: 1125 ave 1163 max 1097 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 12265.5 ave 12299 max 12233 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 649430 ave 681781 max 630283 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 2597720 +Ave neighs/atom = 577.271 +Ave special neighs/atom = 2 +Neighbor list builds = 3 +Dangerous builds = 0 + +shell rm spce.table + +Total wall time: 0:00:01 diff --git a/examples/python/log.4May17.pair_python_hybrid.g++.1 b/examples/python/log.27Nov18.pair_python_hybrid.g++.1 similarity index 65% rename from examples/python/log.4May17.pair_python_hybrid.g++.1 rename to examples/python/log.27Nov18.pair_python_hybrid.g++.1 index 718f794a578702b3027311b86ef62df3502b118a..bc56a98bba3889d372285096d4a6f581f1a1829b 100644 --- a/examples/python/log.4May17.pair_python_hybrid.g++.1 +++ b/examples/python/log.27Nov18.pair_python_hybrid.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones hybrid @@ -13,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.00073123 secs mass * 1.0 region half block -0.1 4.9 0 10 0 10 set region half type 2 @@ -53,7 +54,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.484 | 4.484 | 4.484 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 @@ -61,20 +62,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 10.0384 on 1 procs for 250 steps with 4000 atoms +Loop time of 5.56562 on 1 procs for 250 steps with 4000 atoms -Performance: 10758.705 tau/day, 24.904 timesteps/s -98.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 19404.856 tau/day, 44.919 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.913 | 9.913 | 9.913 | 0.0 | 98.75 -Neigh | 0.095569 | 0.095569 | 0.095569 | 0.0 | 0.95 -Comm | 0.012686 | 0.012686 | 0.012686 | 0.0 | 0.13 -Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 -Modify | 0.01386 | 0.01386 | 0.01386 | 0.0 | 0.14 -Other | | 0.003027 | | | 0.03 +Pair | 5.4305 | 5.4305 | 5.4305 | 0.0 | 97.57 +Neigh | 0.10441 | 0.10441 | 0.10441 | 0.0 | 1.88 +Comm | 0.013915 | 0.013915 | 0.013915 | 0.0 | 0.25 +Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 +Modify | 0.014502 | 0.014502 | 0.014502 | 0.0 | 0.26 +Other | | 0.002061 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -89,14 +90,60 @@ Neighbor list builds = 12 Dangerous builds not checked write_data hybrid.data +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair python, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard write_restart hybrid.restart +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair python, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard clear using 1 OpenMP thread(s) per MPI task read_restart hybrid.restart + restoring atom style atomic from restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid + restoring pair style hybrid from restart 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 @@ -129,7 +176,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.245 | 4.245 | 4.245 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.281 | 4.281 | 4.281 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 300 1.645592 -4.7496711 0 -2.2819002 5.8734193 @@ -137,20 +184,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 -Loop time of 10.0803 on 1 procs for 250 steps with 4000 atoms +Loop time of 5.56525 on 1 procs for 250 steps with 4000 atoms -Performance: 10713.932 tau/day, 24.801 timesteps/s -98.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 19406.123 tau/day, 44.922 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.8479 | 9.8479 | 9.8479 | 0.0 | 97.69 -Neigh | 0.20002 | 0.20002 | 0.20002 | 0.0 | 1.98 -Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 0.14 -Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 -Modify | 0.013422 | 0.013422 | 0.013422 | 0.0 | 0.13 -Other | | 0.004348 | | | 0.04 +Pair | 5.3122 | 5.3122 | 5.3122 | 0.0 | 95.45 +Neigh | 0.21918 | 0.21918 | 0.21918 | 0.0 | 3.94 +Comm | 0.015959 | 0.015959 | 0.015959 | 0.0 | 0.29 +Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.00 +Modify | 0.014443 | 0.014443 | 0.014443 | 0.0 | 0.26 +Other | | 0.00326 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -211,7 +258,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.745 | 3.745 | 3.745 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.781 | 3.781 | 3.781 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6275257 -4.7224992 0 -2.281821 5.9567365 50 1.6454666 -4.7497515 0 -2.2821686 5.8729175 @@ -219,20 +266,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 -Loop time of 9.93686 on 1 procs for 250 steps with 4000 atoms +Loop time of 5.44427 on 1 procs for 250 steps with 4000 atoms -Performance: 10868.626 tau/day, 25.159 timesteps/s -98.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 19837.379 tau/day, 45.920 timesteps/s +99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.8119 | 9.8119 | 9.8119 | 0.0 | 98.74 -Neigh | 0.096041 | 0.096041 | 0.096041 | 0.0 | 0.97 -Comm | 0.01243 | 0.01243 | 0.01243 | 0.0 | 0.13 -Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 -Modify | 0.013261 | 0.013261 | 0.013261 | 0.0 | 0.13 -Other | | 0.002994 | | | 0.03 +Pair | 5.3082 | 5.3082 | 5.3082 | 0.0 | 97.50 +Neigh | 0.10536 | 0.10536 | 0.10536 | 0.0 | 1.94 +Comm | 0.01346 | 0.01346 | 0.01346 | 0.0 | 0.25 +Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 +Modify | 0.015079 | 0.015079 | 0.015079 | 0.0 | 0.28 +Other | | 0.002012 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -247,4 +294,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart -Total wall time: 0:00:30 +Total wall time: 0:00:16 diff --git a/examples/python/log.4May17.pair_python_hybrid.g++.4 b/examples/python/log.27Nov18.pair_python_hybrid.g++.4 similarity index 65% rename from examples/python/log.4May17.pair_python_hybrid.g++.4 rename to examples/python/log.27Nov18.pair_python_hybrid.g++.4 index 32d9fc174052c2a3c58f199b0a58a19689032e16..b959f608ee5d829b00ca615bb5bb405df10de1b8 100644 --- a/examples/python/log.4May17.pair_python_hybrid.g++.4 +++ b/examples/python/log.27Nov18.pair_python_hybrid.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones hybrid @@ -13,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000420809 secs mass * 1.0 region half block -0.1 4.9 0 10 0 10 set region half type 2 @@ -53,7 +54,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.953 | 3.953 | 3.953 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.968 | 3.968 | 3.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 @@ -61,20 +62,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 -Loop time of 2.71748 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.53377 on 4 procs for 250 steps with 4000 atoms -Performance: 39742.745 tau/day, 91.997 timesteps/s -98.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 70414.718 tau/day, 162.997 timesteps/s +98.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.4777 | 2.5639 | 2.6253 | 3.9 | 94.35 -Neigh | 0.024626 | 0.025331 | 0.02598 | 0.3 | 0.93 -Comm | 0.061933 | 0.12297 | 0.20987 | 18.0 | 4.53 -Output | 0.00026131 | 0.00027591 | 0.00031352 | 0.0 | 0.01 -Modify | 0.0036087 | 0.0036573 | 0.0037553 | 0.1 | 0.13 -Other | | 0.001337 | | | 0.05 +Pair | 1.3644 | 1.406 | 1.4448 | 3.2 | 91.67 +Neigh | 0.027066 | 0.027591 | 0.028437 | 0.3 | 1.80 +Comm | 0.055296 | 0.095109 | 0.13733 | 12.4 | 6.20 +Output | 0.00022817 | 0.00030088 | 0.00042033 | 0.0 | 0.02 +Modify | 0.0037878 | 0.0038549 | 0.0040336 | 0.2 | 0.25 +Other | | 0.0008861 | | | 0.06 Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 @@ -89,14 +90,60 @@ Neighbor list builds = 12 Dangerous builds not checked write_data hybrid.data +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair python, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard write_restart hybrid.restart +Neighbor list info ... + update every 20 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 12 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair lj/cut, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair python, perpetual, skip from (3) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (3) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard clear using 1 OpenMP thread(s) per MPI task read_restart hybrid.restart + restoring atom style atomic from restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid + restoring pair style hybrid from restart 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 @@ -129,7 +176,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.612 | 3.612 | 3.612 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.626 | 3.626 | 3.626 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6323462 -4.7292062 0 -2.2812991 5.9762168 300 1.6451788 -4.7488091 0 -2.2816578 5.8375485 @@ -137,20 +184,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6388136 -4.7387093 0 -2.2811035 5.9331084 450 1.6431295 -4.7452215 0 -2.2811435 5.8929898 500 1.643316 -4.7454222 0 -2.2810644 5.8454817 -Loop time of 2.75827 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.51785 on 4 procs for 250 steps with 4000 atoms -Performance: 39155.038 tau/day, 90.637 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 71153.411 tau/day, 164.707 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.3631 | 2.5412 | 2.6672 | 7.2 | 92.13 -Neigh | 0.050358 | 0.052316 | 0.053312 | 0.5 | 1.90 -Comm | 0.032793 | 0.15893 | 0.33904 | 29.1 | 5.76 -Output | 0.00018525 | 0.00020212 | 0.00024509 | 0.0 | 0.01 -Modify | 0.0034482 | 0.0035321 | 0.0036578 | 0.1 | 0.13 -Other | | 0.002039 | | | 0.07 +Pair | 1.2893 | 1.3741 | 1.416 | 4.2 | 90.53 +Neigh | 0.055474 | 0.056676 | 0.057363 | 0.3 | 3.73 +Comm | 0.039187 | 0.081666 | 0.16742 | 17.6 | 5.38 +Output | 0.00014877 | 0.0002687 | 0.00061893 | 0.0 | 0.02 +Modify | 0.003741 | 0.0037862 | 0.0038075 | 0.0 | 0.25 +Other | | 0.001315 | | | 0.09 Nlocal: 1000 ave 1012 max 983 min Histogram: 1 0 0 0 0 0 2 0 0 1 @@ -211,7 +258,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.126 | 3.126 | 3.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6323462 -4.7292062 0 -2.2812991 5.9762168 50 1.6450626 -4.7488948 0 -2.2819177 5.8370409 @@ -219,20 +266,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6384234 -4.7389689 0 -2.2819482 5.9315273 200 1.6428814 -4.7460743 0 -2.2823683 5.8888228 250 1.6432631 -4.7466603 0 -2.2823818 5.8398819 -Loop time of 2.71936 on 4 procs for 250 steps with 4000 atoms +Loop time of 1.53622 on 4 procs for 250 steps with 4000 atoms -Performance: 39715.257 tau/day, 91.933 timesteps/s -98.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 70302.534 tau/day, 162.737 timesteps/s +97.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.3769 | 2.5432 | 2.6447 | 6.6 | 93.52 -Neigh | 0.024088 | 0.025093 | 0.025748 | 0.4 | 0.92 -Comm | 0.044614 | 0.14598 | 0.31339 | 27.5 | 5.37 -Output | 0.00026488 | 0.00028872 | 0.00034189 | 0.0 | 0.01 -Modify | 0.0034099 | 0.0035709 | 0.0036535 | 0.2 | 0.13 -Other | | 0.001215 | | | 0.04 +Pair | 1.2893 | 1.3875 | 1.4506 | 5.1 | 90.32 +Neigh | 0.026512 | 0.02714 | 0.027651 | 0.2 | 1.77 +Comm | 0.053684 | 0.11665 | 0.21515 | 17.6 | 7.59 +Output | 0.00017214 | 0.00029582 | 0.0006547 | 0.0 | 0.02 +Modify | 0.0037682 | 0.0037964 | 0.0038147 | 0.0 | 0.25 +Other | | 0.0008581 | | | 0.06 Nlocal: 1000 ave 1013 max 989 min Histogram: 1 0 0 1 0 1 0 0 0 1 @@ -247,4 +294,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart -Total wall time: 0:00:08 +Total wall time: 0:00:04 diff --git a/examples/python/log.4May17.pair_python_long.g++.1 b/examples/python/log.27Nov18.pair_python_long.g++.1 similarity index 63% rename from examples/python/log.4May17.pair_python_long.g++.1 rename to examples/python/log.27Nov18.pair_python_long.g++.1 index e2d7cf1bde85eec37f563dd5df29e12346a60fd0..ad3532b2e87473b0b89dc75e13db25e942d2e3e3 100644 --- a/examples/python/log.4May17.pair_python_long.g++.1 +++ b/examples/python/log.27Nov18.pair_python_long.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units real atom_style full @@ -48,8 +48,8 @@ fix 2 all nvt temp 300.0 300.0 100.0 # create only lj/cut table for the oxygen atoms from python shell rm -f spce.table -WARNING: Shell command 'rm' failed with error 'No such file or directory' (../input.cpp:1285) -WARNING: Shell command 'rm' failed with error 'No such file or directory' (../input.cpp:1285) +WARNING: Shell command 'rm' failed with error 'No such file or directory' (src/input.cpp:1308) +WARNING: Shell command 'rm' failed with error 'No such file or directory' (src/input.cpp:1308) pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW Neighbor list info ... update every 1 steps, delay 10 steps, check yes @@ -69,11 +69,13 @@ pair_style hybrid/overlay coul/long 12.0 table linear 2000 kspace_style pppm 1.0e-6 pair_coeff * * coul/long pair_coeff 1 1 table spce.table OW-OW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) thermo 10 run 100 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.279652 grid = 40 40 40 stencil order = 5 @@ -98,35 +100,35 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 36.47 | 36.47 | 36.47 Mbytes +Per MPI rank memory allocation (min/avg/max) = 36.57 | 36.57 | 36.57 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -16690.032 0 -16690.032 -1268.9538 - 10 120.58553 -17767.504 0 -16689.536 -4063.8589 - 20 136.11736 -17882.557 0 -16665.742 -5124.6758 - 30 137.00764 -17872.318 0 -16647.545 -5337.2022 - 40 153.38868 -17999.269 0 -16628.059 -5213.6001 - 50 167.70342 -18103.06 0 -16603.883 -4460.6632 - 60 163.07134 -18034.856 0 -16577.088 -3285.0037 - 70 169.59286 -18064.636 0 -16548.57 -2606.407 - 80 182.92893 -18153.499 0 -16518.215 -2385.5152 - 90 191.2793 -18195.356 0 -16485.425 -2235.3701 - 100 194.68587 -18192.458 0 -16452.073 -1948.3746 -Loop time of 7.90705 on 1 procs for 100 steps with 4500 atoms - -Performance: 1.093 ns/day, 21.964 hours/ns, 12.647 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + 0 0 -16690.019 0 -16690.019 -1268.9124 + 10 120.58553 -17767.489 0 -16689.521 -4063.8136 + 20 136.11736 -17882.538 0 -16665.724 -5124.6194 + 30 137.00764 -17872.302 0 -16647.529 -5337.1515 + 40 153.38867 -17999.256 0 -16628.046 -5213.5616 + 50 167.70342 -18103.046 0 -16603.87 -4460.6216 + 60 163.07134 -18034.842 0 -16577.074 -3284.9621 + 70 169.59286 -18064.622 0 -16548.556 -2606.3642 + 80 182.92892 -18153.485 0 -16518.202 -2385.4747 + 90 191.2793 -18195.343 0 -16485.411 -2235.3292 + 100 194.68587 -18192.446 0 -16452.061 -1948.3379 +Loop time of 7.00522 on 1 procs for 100 steps with 4500 atoms + +Performance: 1.233 ns/day, 19.459 hours/ns, 14.275 timesteps/s +98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.0343 | 6.0343 | 6.0343 | 0.0 | 76.32 -Bond | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 -Kspace | 1.5311 | 1.5311 | 1.5311 | 0.0 | 19.36 -Neigh | 0.246 | 0.246 | 0.246 | 0.0 | 3.11 -Comm | 0.023937 | 0.023937 | 0.023937 | 0.0 | 0.30 -Output | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.01 -Modify | 0.065543 | 0.065543 | 0.065543 | 0.0 | 0.83 -Other | | 0.005364 | | | 0.07 +Pair | 5.5664 | 5.5664 | 5.5664 | 0.0 | 79.46 +Bond | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 +Kspace | 1.0814 | 1.0814 | 1.0814 | 0.0 | 15.44 +Neigh | 0.28011 | 0.28011 | 0.28011 | 0.0 | 4.00 +Comm | 0.020573 | 0.020573 | 0.020573 | 0.0 | 0.29 +Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.01 +Modify | 0.052692 | 0.052692 | 0.052692 | 0.0 | 0.75 +Other | | 0.003407 | | | 0.05 Nlocal: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -135,7 +137,7 @@ Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.60177e+06 ave 2.60177e+06 max 2.60177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 -Total # of neighbors = 2601769 +Total # of neighbors = 2601768 Ave neighs/atom = 578.171 Ave special neighs/atom = 2 Neighbor list builds = 3 @@ -143,4 +145,4 @@ Dangerous builds = 0 shell rm spce.table -Total wall time: 0:00:08 +Total wall time: 0:00:07 diff --git a/examples/python/log.4May17.pair_python_long.g++.4 b/examples/python/log.27Nov18.pair_python_long.g++.4 similarity index 63% rename from examples/python/log.4May17.pair_python_long.g++.4 rename to examples/python/log.27Nov18.pair_python_long.g++.4 index 35347da713711d85c11c8307d9074da48a444e1e..50ce2e5f3d537b9d1369b59fc09d83e5d0f9cb67 100644 --- a/examples/python/log.4May17.pair_python_long.g++.4 +++ b/examples/python/log.27Nov18.pair_python_long.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units real atom_style full @@ -48,8 +48,8 @@ fix 2 all nvt temp 300.0 300.0 100.0 # create only lj/cut table for the oxygen atoms from python shell rm -f spce.table -WARNING: Shell command 'rm' failed with error 'No such file or directory' (../input.cpp:1285) -WARNING: Shell command 'rm' failed with error 'No such file or directory' (../input.cpp:1285) +WARNING: Shell command 'rm' failed with error 'No such file or directory' (src/input.cpp:1308) +WARNING: Shell command 'rm' failed with error 'No such file or directory' (src/input.cpp:1308) pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW Neighbor list info ... update every 1 steps, delay 10 steps, check yes @@ -69,11 +69,13 @@ pair_style hybrid/overlay coul/long 12.0 table linear 2000 kspace_style pppm 1.0e-6 pair_coeff * * coul/long pair_coeff 1 1 table spce.table OW-OW +WARNING: 1 of 2000 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (src/pair_table.cpp:481) thermo 10 run 100 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.279652 grid = 40 40 40 stencil order = 5 @@ -98,44 +100,44 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 13.45 | 13.45 | 13.45 Mbytes +Per MPI rank memory allocation (min/avg/max) = 13.5 | 13.5 | 13.5 Mbytes Step Temp E_pair E_mol TotEng Press - 0 0 -16690.032 0 -16690.032 -1268.9538 - 10 120.58553 -17767.504 0 -16689.536 -4063.8589 - 20 136.11736 -17882.557 0 -16665.742 -5124.6758 - 30 137.00764 -17872.318 0 -16647.545 -5337.2022 - 40 153.38868 -17999.269 0 -16628.059 -5213.6001 - 50 167.70342 -18103.06 0 -16603.883 -4460.6632 - 60 163.07134 -18034.856 0 -16577.088 -3285.0037 - 70 169.59286 -18064.636 0 -16548.57 -2606.407 - 80 182.92893 -18153.499 0 -16518.215 -2385.5152 - 90 191.2793 -18195.356 0 -16485.425 -2235.3701 - 100 194.68587 -18192.458 0 -16452.073 -1948.3746 -Loop time of 2.36748 on 4 procs for 100 steps with 4500 atoms - -Performance: 3.649 ns/day, 6.576 hours/ns, 42.239 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads + 0 0 -16690.019 0 -16690.019 -1268.9124 + 10 120.58553 -17767.489 0 -16689.521 -4063.8136 + 20 136.11736 -17882.538 0 -16665.724 -5124.6194 + 30 137.00764 -17872.302 0 -16647.529 -5337.1515 + 40 153.38867 -17999.256 0 -16628.046 -5213.5616 + 50 167.70342 -18103.046 0 -16603.87 -4460.6216 + 60 163.07134 -18034.842 0 -16577.074 -3284.9621 + 70 169.59286 -18064.622 0 -16548.556 -2606.3642 + 80 182.92892 -18153.485 0 -16518.202 -2385.4747 + 90 191.2793 -18195.343 0 -16485.411 -2235.3292 + 100 194.68587 -18192.446 0 -16452.061 -1948.3379 +Loop time of 2.26946 on 4 procs for 100 steps with 4500 atoms + +Performance: 3.807 ns/day, 6.304 hours/ns, 44.063 timesteps/s +95.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.5309 | 1.5977 | 1.6926 | 4.7 | 67.49 -Bond | 9.9182e-05 | 0.00012749 | 0.00016403 | 0.0 | 0.01 -Kspace | 0.52158 | 0.61232 | 0.67676 | 7.3 | 25.86 -Neigh | 0.066937 | 0.06702 | 0.067093 | 0.0 | 2.83 -Comm | 0.035882 | 0.039862 | 0.042244 | 1.2 | 1.68 -Output | 0.0004003 | 0.00044602 | 0.00057578 | 0.0 | 0.02 -Modify | 0.046088 | 0.046227 | 0.046315 | 0.0 | 1.95 -Other | | 0.003775 | | | 0.16 +Pair | 1.4676 | 1.53 | 1.6054 | 4.5 | 67.42 +Bond | 9.7752e-05 | 0.00012088 | 0.00013947 | 0.0 | 0.01 +Kspace | 0.51974 | 0.59375 | 0.65496 | 7.2 | 26.16 +Neigh | 0.075271 | 0.075279 | 0.075287 | 0.0 | 3.32 +Comm | 0.028602 | 0.029937 | 0.031052 | 0.5 | 1.32 +Output | 0.00035477 | 0.00062722 | 0.0014365 | 0.0 | 0.03 +Modify | 0.03581 | 0.035956 | 0.036059 | 0.1 | 1.58 +Other | | 0.003819 | | | 0.17 Nlocal: 1125 ave 1154 max 1092 min Histogram: 1 0 0 0 1 0 0 1 0 1 Nghost: 12256.2 ave 12296 max 12213 min Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 650442 ave 678831 max 626373 min +Neighs: 650442 ave 678830 max 626373 min Histogram: 1 0 0 0 2 0 0 0 0 1 -Total # of neighbors = 2601769 +Total # of neighbors = 2601768 Ave neighs/atom = 578.171 Ave special neighs/atom = 2 Neighbor list builds = 3 diff --git a/examples/python/log.4May17.pair_python_melt.g++.1 b/examples/python/log.27Nov18.pair_python_melt.g++.1 similarity index 73% rename from examples/python/log.4May17.pair_python_melt.g++.1 rename to examples/python/log.27Nov18.pair_python_melt.g++.1 index d234ce93b59c9ae38ef519d119fa0a88e0e9cbd1..c656624fb18e83468f8859b8cb2c989d0ed4a94f 100644 --- a/examples/python/log.4May17.pair_python_melt.g++.1 +++ b/examples/python/log.27Nov18.pair_python_melt.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt @@ -13,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000694513 secs mass * 1.0 velocity all create 3.0 87287 @@ -39,7 +40,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.184 | 3.184 | 3.184 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 @@ -47,20 +48,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 -Loop time of 20.9283 on 1 procs for 250 steps with 4000 atoms +Loop time of 11.5979 on 1 procs for 250 steps with 4000 atoms -Performance: 5160.475 tau/day, 11.946 timesteps/s -98.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9312.020 tau/day, 21.556 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.809 | 20.809 | 20.809 | 0.0 | 99.43 -Neigh | 0.088638 | 0.088638 | 0.088638 | 0.0 | 0.42 -Comm | 0.013424 | 0.013424 | 0.013424 | 0.0 | 0.06 -Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 -Modify | 0.014334 | 0.014334 | 0.014334 | 0.0 | 0.07 -Other | | 0.003089 | | | 0.01 +Pair | 11.474 | 11.474 | 11.474 | 0.0 | 98.94 +Neigh | 0.092903 | 0.092903 | 0.092903 | 0.0 | 0.80 +Comm | 0.01373 | 0.01373 | 0.01373 | 0.0 | 0.12 +Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 +Modify | 0.014506 | 0.014506 | 0.014506 | 0.0 | 0.13 +Other | | 0.002072 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -81,8 +82,10 @@ clear using 1 OpenMP thread(s) per MPI task read_restart melt.restart + restoring atom style atomic from restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid + pair style python stores no restart info 4000 atoms pair_style python 2.5 @@ -104,7 +107,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.36 | 3.36 | 3.36 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.396 | 3.396 | 3.396 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 300 1.645592 -4.7496711 0 -2.2819002 5.8734193 @@ -112,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 -Loop time of 21.1422 on 1 procs for 250 steps with 4000 atoms +Loop time of 11.6299 on 1 procs for 250 steps with 4000 atoms -Performance: 5108.279 tau/day, 11.825 timesteps/s -98.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9286.409 tau/day, 21.496 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.925 | 20.925 | 20.925 | 0.0 | 98.97 -Neigh | 0.18452 | 0.18452 | 0.18452 | 0.0 | 0.87 -Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.07 -Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 -Modify | 0.01366 | 0.01366 | 0.01366 | 0.0 | 0.06 -Other | | 0.004355 | | | 0.02 +Pair | 11.403 | 11.403 | 11.403 | 0.0 | 98.05 +Neigh | 0.19289 | 0.19289 | 0.19289 | 0.0 | 1.66 +Comm | 0.015828 | 0.015828 | 0.015828 | 0.0 | 0.14 +Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 +Modify | 0.014582 | 0.014582 | 0.014582 | 0.0 | 0.13 +Other | | 0.003107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -175,7 +178,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.86 | 2.86 | 2.86 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.896 | 2.896 | 2.896 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6275257 -4.7224992 0 -2.281821 5.9567365 50 1.6454666 -4.7497515 0 -2.2821686 5.8729175 @@ -183,20 +186,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 -Loop time of 21.1026 on 1 procs for 250 steps with 4000 atoms +Loop time of 11.6243 on 1 procs for 250 steps with 4000 atoms -Performance: 5117.845 tau/day, 11.847 timesteps/s -98.7% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 9290.855 tau/day, 21.507 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 20.984 | 20.984 | 20.984 | 0.0 | 99.44 -Neigh | 0.088639 | 0.088639 | 0.088639 | 0.0 | 0.42 -Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 0.06 -Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 -Modify | 0.013523 | 0.013523 | 0.013523 | 0.0 | 0.06 -Other | | 0.003033 | | | 0.01 +Pair | 11.501 | 11.501 | 11.501 | 0.0 | 98.94 +Neigh | 0.093333 | 0.093333 | 0.093333 | 0.0 | 0.80 +Comm | 0.013483 | 0.013483 | 0.013483 | 0.0 | 0.12 +Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 +Modify | 0.014475 | 0.014475 | 0.014475 | 0.0 | 0.12 +Other | | 0.001968 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -211,4 +214,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm melt.data melt.restart -Total wall time: 0:01:05 +Total wall time: 0:00:35 diff --git a/examples/python/log.4May17.pair_python_melt.g++.4 b/examples/python/log.27Nov18.pair_python_melt.g++.4 similarity index 73% rename from examples/python/log.4May17.pair_python_melt.g++.4 rename to examples/python/log.27Nov18.pair_python_melt.g++.4 index 58dae340bdd2cba7e8282c14f9f1e87db2379065..ca89640d308c2b95e4d53bf80d43116146897b27 100644 --- a/examples/python/log.4May17.pair_python_melt.g++.4 +++ b/examples/python/log.27Nov18.pair_python_melt.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt @@ -13,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000413418 secs mass * 1.0 velocity all create 3.0 87287 @@ -39,7 +40,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.69 | 2.69 | 2.69 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 @@ -47,20 +48,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 -Loop time of 5.65922 on 4 procs for 250 steps with 4000 atoms +Loop time of 3.21263 on 4 procs for 250 steps with 4000 atoms -Performance: 19083.895 tau/day, 44.176 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 33617.340 tau/day, 77.818 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.4529 | 5.5207 | 5.5575 | 1.7 | 97.55 -Neigh | 0.023164 | 0.023376 | 0.023883 | 0.2 | 0.41 -Comm | 0.073318 | 0.1099 | 0.17804 | 12.2 | 1.94 -Output | 0.00023365 | 0.00026143 | 0.00030684 | 0.0 | 0.00 -Modify | 0.0036483 | 0.0037143 | 0.003896 | 0.2 | 0.07 -Other | | 0.001274 | | | 0.02 +Pair | 2.9309 | 2.9942 | 3.1071 | 3.9 | 93.20 +Neigh | 0.024111 | 0.024518 | 0.024765 | 0.2 | 0.76 +Comm | 0.075799 | 0.1889 | 0.25258 | 15.5 | 5.88 +Output | 0.00018406 | 0.00030106 | 0.00065088 | 0.0 | 0.01 +Modify | 0.0038259 | 0.0038511 | 0.0038726 | 0.0 | 0.12 +Other | | 0.0009047 | | | 0.03 Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 @@ -81,8 +82,10 @@ clear using 1 OpenMP thread(s) per MPI task read_restart melt.restart + restoring atom style atomic from restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid + pair style python stores no restart info 4000 atoms pair_style python 2.5 @@ -104,7 +107,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.815 | 2.816 | 2.816 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.829 | 2.83 | 2.83 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6323462 -4.7292062 0 -2.2812991 5.9762168 300 1.6451788 -4.7488091 0 -2.2816578 5.8375485 @@ -112,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press 400 1.6388136 -4.7387093 0 -2.2811035 5.9331084 450 1.6431295 -4.7452215 0 -2.2811435 5.8929898 500 1.643316 -4.7454222 0 -2.2810644 5.8454817 -Loop time of 5.70169 on 4 procs for 250 steps with 4000 atoms +Loop time of 3.16401 on 4 procs for 250 steps with 4000 atoms -Performance: 18941.760 tau/day, 43.847 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 34133.894 tau/day, 79.014 timesteps/s +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.3919 | 5.4905 | 5.6136 | 3.7 | 96.30 -Neigh | 0.046791 | 0.047817 | 0.048795 | 0.3 | 0.84 -Comm | 0.034221 | 0.1575 | 0.25635 | 22.1 | 2.76 -Output | 0.00020409 | 0.00023448 | 0.00026131 | 0.0 | 0.00 -Modify | 0.0035028 | 0.0035674 | 0.0036926 | 0.1 | 0.06 -Other | | 0.002079 | | | 0.04 +Pair | 2.9254 | 2.9723 | 3.0639 | 3.2 | 93.94 +Neigh | 0.04915 | 0.050266 | 0.050704 | 0.3 | 1.59 +Comm | 0.044051 | 0.13579 | 0.18379 | 15.0 | 4.29 +Output | 0.00016141 | 0.00028008 | 0.00063109 | 0.0 | 0.01 +Modify | 0.0037544 | 0.003895 | 0.0041802 | 0.3 | 0.12 +Other | | 0.001474 | | | 0.05 Nlocal: 1000 ave 1012 max 983 min Histogram: 1 0 0 0 0 0 2 0 0 1 @@ -175,7 +178,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.315 | 2.316 | 2.316 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.329 | 2.33 | 2.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6323462 -4.7292062 0 -2.2812991 5.9762168 50 1.6450626 -4.7488948 0 -2.2819177 5.8370409 @@ -183,20 +186,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6384234 -4.7389689 0 -2.2819482 5.9315273 200 1.6428814 -4.7460743 0 -2.2823683 5.8888228 250 1.6432631 -4.7466603 0 -2.2823818 5.8398819 -Loop time of 5.69568 on 4 procs for 250 steps with 4000 atoms +Loop time of 3.16461 on 4 procs for 250 steps with 4000 atoms -Performance: 18961.751 tau/day, 43.893 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 34127.383 tau/day, 78.999 timesteps/s +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.4041 | 5.5245 | 5.6139 | 3.2 | 96.99 -Neigh | 0.022658 | 0.022986 | 0.023398 | 0.2 | 0.40 -Comm | 0.053521 | 0.14309 | 0.26385 | 20.2 | 2.51 -Output | 0.00027037 | 0.00029504 | 0.00033665 | 0.0 | 0.01 -Modify | 0.0035288 | 0.0035585 | 0.0035827 | 0.0 | 0.06 -Other | | 0.001275 | | | 0.02 +Pair | 2.9135 | 2.9842 | 3.0594 | 3.1 | 94.30 +Neigh | 0.024132 | 0.024319 | 0.024553 | 0.1 | 0.77 +Comm | 0.075955 | 0.15106 | 0.22174 | 13.9 | 4.77 +Output | 0.00016856 | 0.00028443 | 0.00062919 | 0.0 | 0.01 +Modify | 0.0037944 | 0.0038335 | 0.0038977 | 0.1 | 0.12 +Other | | 0.0008717 | | | 0.03 Nlocal: 1000 ave 1013 max 989 min Histogram: 1 0 0 1 0 1 0 0 0 1 @@ -211,4 +214,4 @@ Neighbor list builds = 12 Dangerous builds not checked shell rm melt.data melt.restart -Total wall time: 0:00:17 +Total wall time: 0:00:09 diff --git a/examples/python/log.4May17.pair_python_spce.g++.1 b/examples/python/log.27Nov18.pair_python_spce.g++.1 similarity index 79% rename from examples/python/log.4May17.pair_python_spce.g++.1 rename to examples/python/log.27Nov18.pair_python_spce.g++.1 index 540c06853f2aedcc4870fdd9bf5a0c3bf2973b53..c64f599fc32a696509050fead0c221a735d3de77 100644 --- a/examples/python/log.4May17.pair_python_spce.g++.1 +++ b/examples/python/log.27Nov18.pair_python_spce.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units real atom_style full @@ -52,7 +52,7 @@ fix 2 all nvt temp 300.0 300.0 100.0 thermo 10 run 100 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.279652 grid = 40 40 40 stencil order = 5 @@ -77,7 +77,7 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 41.05 | 41.05 | 41.05 Mbytes +Per MPI rank memory allocation (min/avg/max) = 41.15 | 41.15 | 41.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16692.369 0 -16692.369 -1289.222 10 120.56861 -17769.719 0 -16691.902 -4082.7098 @@ -90,22 +90,22 @@ Step Temp E_pair E_mol TotEng Press 80 182.94811 -18155.978 0 -16520.523 -2393.3156 90 191.29902 -18197.887 0 -16487.779 -2242.7104 100 194.70949 -18195.021 0 -16454.425 -1955.2916 -Loop time of 23.5385 on 1 procs for 100 steps with 4500 atoms +Loop time of 15.3744 on 1 procs for 100 steps with 4500 atoms -Performance: 0.367 ns/day, 65.385 hours/ns, 4.248 timesteps/s -98.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.562 ns/day, 42.707 hours/ns, 6.504 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 21.642 | 21.642 | 21.642 | 0.0 | 91.94 -Bond | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 -Kspace | 1.5436 | 1.5436 | 1.5436 | 0.0 | 6.56 -Neigh | 0.25623 | 0.25623 | 0.25623 | 0.0 | 1.09 -Comm | 0.024325 | 0.024325 | 0.024325 | 0.0 | 0.10 -Output | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.00 -Modify | 0.065919 | 0.065919 | 0.065919 | 0.0 | 0.28 -Other | | 0.005401 | | | 0.02 +Pair | 13.914 | 13.914 | 13.914 | 0.0 | 90.50 +Bond | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 +Kspace | 1.0852 | 1.0852 | 1.0852 | 0.0 | 7.06 +Neigh | 0.29811 | 0.29811 | 0.29811 | 0.0 | 1.94 +Comm | 0.020503 | 0.020503 | 0.020503 | 0.0 | 0.13 +Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 +Modify | 0.052513 | 0.052513 | 0.052513 | 0.0 | 0.34 +Other | | 0.00348 | | | 0.02 Nlocal: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -119,4 +119,4 @@ Ave neighs/atom = 578.169 Ave special neighs/atom = 2 Neighbor list builds = 3 Dangerous builds = 0 -Total wall time: 0:00:24 +Total wall time: 0:00:15 diff --git a/examples/python/log.4May17.pair_python_spce.g++.4 b/examples/python/log.27Nov18.pair_python_spce.g++.4 similarity index 79% rename from examples/python/log.4May17.pair_python_spce.g++.4 rename to examples/python/log.27Nov18.pair_python_spce.g++.4 index 332c079ec1fca8b35ce874133ebf728b219ba727..44a1e27be4ed7d888e683979c957eb5e99c9c6ae 100644 --- a/examples/python/log.4May17.pair_python_spce.g++.4 +++ b/examples/python/log.27Nov18.pair_python_spce.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task units real atom_style full @@ -52,7 +52,7 @@ fix 2 all nvt temp 300.0 300.0 100.0 thermo 10 run 100 PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.279652 grid = 40 40 40 stencil order = 5 @@ -77,7 +77,7 @@ Neighbor list info ... pair build: skip stencil: none bin: none -Per MPI rank memory allocation (min/avg/max) = 14.59 | 14.59 | 14.59 Mbytes +Per MPI rank memory allocation (min/avg/max) = 14.64 | 14.64 | 14.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16692.369 0 -16692.369 -1289.222 10 120.56861 -17769.719 0 -16691.902 -4082.7098 @@ -90,22 +90,22 @@ Step Temp E_pair E_mol TotEng Press 80 182.94811 -18155.978 0 -16520.523 -2393.3156 90 191.29902 -18197.887 0 -16487.779 -2242.7104 100 194.70949 -18195.021 0 -16454.425 -1955.2916 -Loop time of 6.4942 on 4 procs for 100 steps with 4500 atoms +Loop time of 4.36104 on 4 procs for 100 steps with 4500 atoms -Performance: 1.330 ns/day, 18.039 hours/ns, 15.398 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 1.981 ns/day, 12.114 hours/ns, 22.930 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.4084 | 5.572 | 5.8013 | 7.2 | 85.80 -Bond | 0.00012994 | 0.0001421 | 0.00016356 | 0.0 | 0.00 -Kspace | 0.52942 | 0.75773 | 0.92078 | 19.5 | 11.67 -Neigh | 0.071055 | 0.07116 | 0.071278 | 0.0 | 1.10 -Comm | 0.040311 | 0.041255 | 0.041817 | 0.3 | 0.64 -Output | 0.00040603 | 0.00048071 | 0.00058675 | 0.0 | 0.01 -Modify | 0.047507 | 0.047629 | 0.047772 | 0.1 | 0.73 -Other | | 0.003771 | | | 0.06 +Pair | 3.5019 | 3.6105 | 3.738 | 4.4 | 82.79 +Bond | 0.00010133 | 0.00013196 | 0.00017118 | 0.0 | 0.00 +Kspace | 0.47082 | 0.59641 | 0.70417 | 10.8 | 13.68 +Neigh | 0.081036 | 0.081042 | 0.081047 | 0.0 | 1.86 +Comm | 0.030113 | 0.03092 | 0.03135 | 0.3 | 0.71 +Output | 0.00034952 | 0.00064117 | 0.001514 | 0.0 | 0.01 +Modify | 0.036583 | 0.037553 | 0.038021 | 0.3 | 0.86 +Other | | 0.00388 | | | 0.09 Nlocal: 1125 ave 1154 max 1092 min Histogram: 1 0 0 0 1 0 0 1 0 1 @@ -119,4 +119,4 @@ Ave neighs/atom = 578.169 Ave special neighs/atom = 2 Neighbor list builds = 3 Dangerous builds = 0 -Total wall time: 0:00:06 +Total wall time: 0:00:04 diff --git a/examples/python/log.4May17.pair_python_table.g++.1 b/examples/python/log.27Nov18.pair_python_table.g++.1 similarity index 77% rename from examples/python/log.4May17.pair_python_table.g++.1 rename to examples/python/log.27Nov18.pair_python_table.g++.1 index c594a8e90ae1024e6bdfee98b1d336734bd0e4b4..86f98384cbab5501bafec342ff1d4ae569e31ccc 100644 --- a/examples/python/log.4May17.pair_python_table.g++.1 +++ b/examples/python/log.27Nov18.pair_python_table.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt @@ -13,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000697136 secs mass * 1.0 velocity all create 3.0 87287 @@ -38,7 +39,7 @@ Neighbor list info ... pair_style table linear 2000 pair_coeff 1 1 lj_1_1.table LJ WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:476) + Should only be flagged at inflection points (src/pair_table.cpp:481) neighbor 0.3 bin neigh_modify every 20 delay 0 check no @@ -59,7 +60,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.184 | 3.184 | 3.184 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733629 0 -2.2744879 -3.7032813 50 1.6758731 -4.7953067 0 -2.2821255 5.6706553 @@ -67,20 +68,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.632425 -4.7284533 0 -2.2804279 5.9595684 200 1.6631578 -4.7749889 0 -2.2808759 5.7365839 250 1.6277062 -4.7224727 0 -2.2815238 5.9572913 -Loop time of 0.996739 on 1 procs for 250 steps with 4000 atoms +Loop time of 0.94897 on 1 procs for 250 steps with 4000 atoms -Performance: 108353.298 tau/day, 250.818 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 113807.650 tau/day, 263.444 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.87985 | 0.87985 | 0.87985 | 0.0 | 88.27 -Neigh | 0.08799 | 0.08799 | 0.08799 | 0.0 | 8.83 -Comm | 0.012301 | 0.012301 | 0.012301 | 0.0 | 1.23 -Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 -Modify | 0.013656 | 0.013656 | 0.013656 | 0.0 | 1.37 -Other | | 0.002808 | | | 0.28 +Pair | 0.82415 | 0.82415 | 0.82415 | 0.0 | 86.85 +Neigh | 0.093798 | 0.093798 | 0.093798 | 0.0 | 9.88 +Comm | 0.013542 | 0.013542 | 0.013542 | 0.0 | 1.43 +Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 +Modify | 0.014418 | 0.014418 | 0.014418 | 0.0 | 1.52 +Other | | 0.002882 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -96,4 +97,4 @@ Dangerous builds not checked shell rm lj_1_1.table -Total wall time: 0:00:01 +Total wall time: 0:00:00 diff --git a/examples/python/log.4May17.pair_python_table.g++.4 b/examples/python/log.27Nov18.pair_python_table.g++.4 similarity index 78% rename from examples/python/log.4May17.pair_python_table.g++.4 rename to examples/python/log.27Nov18.pair_python_table.g++.4 index e509fc7f6adb9568ffb525c3d8a836c319f21011..3d7ad148e4aa51faf5071910dfeada88b897eb7b 100644 --- a/examples/python/log.4May17.pair_python_table.g++.4 +++ b/examples/python/log.27Nov18.pair_python_table.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (4 May 2017) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt @@ -13,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000404596 secs mass * 1.0 velocity all create 3.0 87287 @@ -38,7 +39,7 @@ Neighbor list info ... pair_style table linear 2000 pair_coeff 1 1 lj_1_1.table LJ WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:476) + Should only be flagged at inflection points (src/pair_table.cpp:481) neighbor 0.3 bin neigh_modify every 20 delay 0 check no @@ -59,7 +60,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 2.69 | 2.69 | 2.69 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733629 0 -2.2744879 -3.7032813 50 1.675395 -4.7945736 0 -2.2821094 5.6620623 @@ -67,20 +68,20 @@ Step Temp E_pair E_mol TotEng Press 150 1.6595852 -4.7697199 0 -2.2809644 5.7837898 200 1.6371471 -4.7363942 0 -2.2812874 5.924977 250 1.6315623 -4.7278268 0 -2.2810951 5.9807196 -Loop time of 0.291846 on 4 procs for 250 steps with 4000 atoms +Loop time of 0.285577 on 4 procs for 250 steps with 4000 atoms -Performance: 370058.286 tau/day, 856.616 timesteps/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 378181.086 tau/day, 875.419 timesteps/s +96.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.22586 | 0.23364 | 0.24085 | 1.3 | 80.06 -Neigh | 0.022808 | 0.023235 | 0.023602 | 0.2 | 7.96 -Comm | 0.022573 | 0.030065 | 0.038092 | 3.9 | 10.30 -Output | 0.00013423 | 0.00014067 | 0.00015759 | 0.0 | 0.05 -Modify | 0.0035079 | 0.0035501 | 0.0036008 | 0.1 | 1.22 -Other | | 0.001211 | | | 0.42 +Pair | 0.2111 | 0.21779 | 0.22447 | 1.0 | 76.26 +Neigh | 0.024165 | 0.024465 | 0.0247 | 0.1 | 8.57 +Comm | 0.03147 | 0.038356 | 0.044902 | 2.5 | 13.43 +Output | 0.00016117 | 0.00022227 | 0.00040102 | 0.0 | 0.08 +Modify | 0.0037565 | 0.0038704 | 0.0040345 | 0.2 | 1.36 +Other | | 0.0008699 | | | 0.30 Nlocal: 1000 ave 1010 max 981 min Histogram: 1 0 0 0 0 0 1 0 0 2 diff --git a/examples/python/log.5Oct16.python.g++.1 b/examples/python/log.27Nov18.python.g++.1 similarity index 53% rename from examples/python/log.5Oct16.python.g++.1 rename to examples/python/log.27Nov18.python.g++.1 index 1f58c691653ca474a54003bbb6e8632cda12843d..facbd73bab3b7c4c24a367fb8b27cc0649032d8e 100644 --- a/examples/python/log.5Oct16.python.g++.1 +++ b/examples/python/log.27Nov18.python.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt with Python functions added units lj @@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.00072813 secs mass 1 1.0 velocity all create 1.44 87287 loop geom @@ -26,30 +28,35 @@ fix 1 all nve run 10 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 12 -Memory usage per processor = 2.69271 Mbytes + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.721 | 3.721 | 3.721 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638 -Loop time of 0.0323398 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.0312054 on 1 procs for 10 steps with 4000 atoms -Performance: 133581.484 tau/day, 309.216 timesteps/s -102.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 138437.508 tau/day, 320.457 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.024638 | 0.024638 | 0.024638 | 0.0 | 76.18 -Neigh | 0.0063899 | 0.0063899 | 0.0063899 | 0.0 | 19.76 -Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 1.54 -Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06 -Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 1.55 -Other | | 0.0002944 | | | 0.91 +Pair | 0.022328 | 0.022328 | 0.022328 | 0.0 | 71.55 +Neigh | 0.0073318 | 0.0073318 | 0.0073318 | 0.0 | 23.50 +Comm | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 2.11 +Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.09 +Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 1.85 +Other | | 0.0002832 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -67,13 +74,14 @@ Dangerous builds = 0 # example of catching a syntax error python simple here """ +from __future__ import print_function def simple(): - import exceptions - print "Inside simple function" + foo = 0 + print("Inside simple function") try: foo += 1 - except Exception, e: - print "FOO error:",e + except Exception as e: + print("FOO error:", e) """ python simple invoke @@ -110,31 +118,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.0 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65 -> bins = 26 26 26 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 10 1.1259767 0.016557378 0 1.7051002 1.2784679 20 0.87608998 0.39300382 0 1.7068103 6.0488236 -Loop time of 0.0046258 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.00488138 on 1 procs for 10 steps with 4000 atoms -Performance: 933893.067 tau/day, 2161.790 timesteps/s -86.4% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 884995.276 tau/day, 2048.600 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.001574 | 0.001574 | 0.001574 | 0.0 | 34.03 -Neigh | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 44.14 -Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.50 -Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39 -Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 10.73 -Other | | 0.000241 | | | 5.21 +Pair | 0.0017166 | 0.0017166 | 0.0017166 | 0.0 | 35.17 +Neigh | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 41.50 +Comm | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 5.85 +Output | 2.6703e-05 | 2.6703e-05 | 2.6703e-05 | 0.0 | 0.55 +Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 11.76 +Other | | 0.0002532 | | | 5.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -151,31 +152,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.1 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.4 - ghost atom cutoff = 1.4 - binsize = 0.7 -> bins = 24 24 24 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 20 0.87608998 -0.33042884 0 0.9833776 8.5817494 30 1.0155079 -0.83166219 0 0.69121891 7.9905553 -Loop time of 0.00619817 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.00647616 on 1 procs for 10 steps with 4000 atoms -Performance: 696980.162 tau/day, 1613.380 timesteps/s -96.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 667061.565 tau/day, 1544.124 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 48.06 -Neigh | 0.002203 | 0.002203 | 0.002203 | 0.0 | 35.54 -Comm | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 4.14 -Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.29 -Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 7.98 -Other | | 0.0002472 | | | 3.99 +Pair | 0.0030439 | 0.0030439 | 0.0030439 | 0.0 | 47.00 +Neigh | 0.002295 | 0.002295 | 0.002295 | 0.0 | 35.44 +Comm | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 4.40 +Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.37 +Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 8.88 +Other | | 0.0002534 | | | 3.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -192,31 +186,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.2 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.5 - ghost atom cutoff = 1.5 - binsize = 0.75 -> bins = 23 23 23 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 30 1.0155079 -2.0616558 0 -0.53877467 7.6238572 40 1.0490928 -2.1868324 0 -0.61358669 7.2084131 -Loop time of 0.00750899 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.00802207 on 1 procs for 10 steps with 4000 atoms -Performance: 575310.153 tau/day, 1331.736 timesteps/s -93.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 538514.378 tau/day, 1246.561 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.004189 | 0.004189 | 0.004189 | 0.0 | 55.79 -Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 30.62 -Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 3.45 -Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.24 -Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 6.61 -Other | | 0.0002475 | | | 3.30 +Pair | 0.0044219 | 0.0044219 | 0.0044219 | 0.0 | 55.12 +Neigh | 0.0024219 | 0.0024219 | 0.0024219 | 0.0 | 30.19 +Comm | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 3.75 +Output | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.32 +Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 7.40 +Other | | 0.0002577 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -233,31 +220,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.3 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.6 - ghost atom cutoff = 1.6 - binsize = 0.8 -> bins = 21 21 21 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 40 1.0490928 -3.0667608 0 -1.493515 6.2796311 50 1.0764484 -3.1173704 0 -1.5031014 6.0850409 -Loop time of 0.00869107 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.00908327 on 1 procs for 10 steps with 4000 atoms -Performance: 497061.786 tau/day, 1150.606 timesteps/s -103.5% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 475599.593 tau/day, 1100.925 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0049038 | 0.0049038 | 0.0049038 | 0.0 | 56.42 -Neigh | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 31.40 -Comm | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 3.31 -Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.23 -Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 5.73 -Other | | 0.0002532 | | | 2.91 +Pair | 0.0049157 | 0.0049157 | 0.0049157 | 0.0 | 54.12 +Neigh | 0.0029771 | 0.0029771 | 0.0029771 | 0.0 | 32.78 +Comm | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 3.70 +Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.25 +Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 6.34 +Other | | 0.0002553 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -274,31 +254,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.4 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.7 - ghost atom cutoff = 1.7 - binsize = 0.85 -> bins = 20 20 20 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 50 1.0764484 -3.6112241 0 -1.9969552 5.4223348 60 1.1101013 -3.6616014 0 -1.9968657 5.2348251 -Loop time of 0.00934482 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.0096159 on 1 procs for 10 steps with 4000 atoms -Performance: 462288.386 tau/day, 1070.112 timesteps/s -96.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 449256.007 tau/day, 1039.944 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0055761 | 0.0055761 | 0.0055761 | 0.0 | 59.67 -Neigh | 0.002676 | 0.002676 | 0.002676 | 0.0 | 28.64 -Comm | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 3.44 -Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.19 -Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 5.34 -Other | | 0.0002542 | | | 2.72 +Pair | 0.0054793 | 0.0054793 | 0.0054793 | 0.0 | 56.98 +Neigh | 0.0028973 | 0.0028973 | 0.0028973 | 0.0 | 30.13 +Comm | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 3.96 +Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.24 +Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 5.97 +Other | | 0.0002615 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -315,31 +288,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.5 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.8 - ghost atom cutoff = 1.8 - binsize = 0.9 -> bins = 19 19 19 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 60 1.1101013 -3.9655053 0 -2.3007696 4.7849008 70 1.1122144 -3.9657095 0 -2.297805 4.8014106 -Loop time of 0.0103869 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.0107083 on 1 procs for 10 steps with 4000 atoms -Performance: 415906.746 tau/day, 962.747 timesteps/s -96.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 403424.172 tau/day, 933.852 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0063703 | 0.0063703 | 0.0063703 | 0.0 | 61.33 -Neigh | 0.002893 | 0.002893 | 0.002893 | 0.0 | 27.85 -Comm | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 3.32 -Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.17 -Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 4.83 -Other | | 0.0002594 | | | 2.50 +Pair | 0.0062652 | 0.0062652 | 0.0062652 | 0.0 | 58.51 +Neigh | 0.0031667 | 0.0031667 | 0.0031667 | 0.0 | 29.57 +Comm | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 3.90 +Output | 2.265e-05 | 2.265e-05 | 2.265e-05 | 0.0 | 0.21 +Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 5.35 +Other | | 0.0002627 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -356,31 +322,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.6 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.9 - ghost atom cutoff = 1.9 - binsize = 0.95 -> bins = 18 18 18 -Memory usage per processor = 2.78761 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.816 | 3.816 | 3.816 Mbytes Step Temp E_pair E_mol TotEng Press 70 1.1122144 -4.1752688 0 -2.5073643 4.4755409 80 1.117224 -4.1831357 0 -2.5077187 4.446079 -Loop time of 0.0116282 on 1 procs for 10 steps with 4000 atoms +Loop time of 0.0121632 on 1 procs for 10 steps with 4000 atoms -Performance: 371512.205 tau/day, 859.982 timesteps/s -103.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 355170.795 tau/day, 822.155 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0074186 | 0.0074186 | 0.0074186 | 0.0 | 63.80 -Neigh | 0.0030658 | 0.0030658 | 0.0030658 | 0.0 | 26.37 -Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 3.10 -Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.15 -Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 4.33 -Other | | 0.000263 | | | 2.26 +Pair | 0.0074623 | 0.0074623 | 0.0074623 | 0.0 | 61.35 +Neigh | 0.0033951 | 0.0033951 | 0.0033951 | 0.0 | 27.91 +Comm | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 3.59 +Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.20 +Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 4.73 +Other | | 0.0002692 | | | 2.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/python/log.5Oct16.python.g++.4 b/examples/python/log.27Nov18.python.g++.4 similarity index 53% rename from examples/python/log.5Oct16.python.g++.4 rename to examples/python/log.27Nov18.python.g++.4 index 816fbf977b028bb5ff63f946827f8be310621869..cd451e49b744e2d90b65eae7cdb9509787d44099 100644 --- a/examples/python/log.5Oct16.python.g++.4 +++ b/examples/python/log.27Nov18.python.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt with Python functions added units lj @@ -12,6 +13,7 @@ Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms + Time spent = 0.000517368 secs mass 1 1.0 velocity all create 1.44 87287 loop geom @@ -26,30 +28,35 @@ fix 1 all nve run 10 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 12 -Memory usage per processor = 2.60344 Mbytes + binsize = 1.4, bins = 12 12 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.205 | 3.205 | 3.205 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6139081 -5.0199732 10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638 -Loop time of 0.00930309 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00902343 on 4 procs for 10 steps with 4000 atoms -Performance: 464361.693 tau/day, 1074.911 timesteps/s -96.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 478753.753 tau/day, 1108.226 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0064399 | 0.0064787 | 0.0065157 | 0.0 | 69.64 -Neigh | 0.0017071 | 0.0017205 | 0.0017281 | 0.0 | 18.49 -Comm | 0.00073171 | 0.00077122 | 0.00081086 | 0.1 | 8.29 -Output | 1.9789e-05 | 2.3663e-05 | 2.9087e-05 | 0.1 | 0.25 -Modify | 0.00012827 | 0.00012904 | 0.00013018 | 0.0 | 1.39 -Other | | 0.0001799 | | | 1.93 +Pair | 0.0058084 | 0.0058863 | 0.0059605 | 0.1 | 65.23 +Neigh | 0.0019183 | 0.0019591 | 0.0020542 | 0.1 | 21.71 +Comm | 0.00081086 | 0.00084025 | 0.00090694 | 0.0 | 9.31 +Output | 2.1458e-05 | 2.9743e-05 | 4.53e-05 | 0.0 | 0.33 +Modify | 0.00015211 | 0.00015229 | 0.00015259 | 0.0 | 1.69 +Other | | 0.0001558 | | | 1.73 Nlocal: 1000 ave 1013 max 989 min Histogram: 1 0 1 0 0 1 0 0 0 1 @@ -67,13 +74,14 @@ Dangerous builds = 0 # example of catching a syntax error python simple here """ +from __future__ import print_function def simple(): - import exceptions - print "Inside simple function" + foo = 0 + print("Inside simple function") try: foo += 1 - except Exception, e: - print "FOO error:",e + except Exception as e: + print("FOO error:", e) """ python simple invoke @@ -110,31 +118,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.0 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.3 - ghost atom cutoff = 1.3 - binsize = 0.65 -> bins = 26 26 26 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 10 1.1259767 0.016557378 0 1.7051002 1.2784679 20 0.87608998 0.39300382 0 1.7068103 6.0488236 -Loop time of 0.00152922 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00153601 on 4 procs for 10 steps with 4000 atoms -Performance: 2824975.566 tau/day, 6539.295 timesteps/s -130.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2812478.584 tau/day, 6510.367 timesteps/s +91.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00040293 | 0.0004105 | 0.00041485 | 0.0 | 26.84 -Neigh | 0.00057507 | 0.00060332 | 0.00062108 | 0.1 | 39.45 -Comm | 0.0002377 | 0.00025356 | 0.00026774 | 0.1 | 16.58 -Output | 1.9073e-05 | 1.9789e-05 | 2.1935e-05 | 0.0 | 1.29 -Modify | 0.00012994 | 0.00013161 | 0.00013328 | 0.0 | 8.61 -Other | | 0.0001104 | | | 7.22 +Pair | 0.00042677 | 0.00043494 | 0.00044322 | 0.0 | 28.32 +Neigh | 0.00051236 | 0.00051689 | 0.00052524 | 0.0 | 33.65 +Comm | 0.00025344 | 0.00026941 | 0.00027728 | 0.0 | 17.54 +Output | 1.7881e-05 | 2.3544e-05 | 3.9339e-05 | 0.0 | 1.53 +Modify | 0.00015187 | 0.00015521 | 0.00016356 | 0.0 | 10.10 +Other | | 0.000136 | | | 8.86 Nlocal: 1000 ave 1015 max 987 min Histogram: 1 0 0 1 0 1 0 0 0 1 @@ -151,31 +152,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.1 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.4 - ghost atom cutoff = 1.4 - binsize = 0.7 -> bins = 24 24 24 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 20 0.87608998 -0.33042884 0 0.9833776 8.5817494 30 1.0155079 -0.83166219 0 0.69121891 7.9905553 -Loop time of 0.00186676 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00198567 on 4 procs for 10 steps with 4000 atoms -Performance: 2314172.647 tau/day, 5356.881 timesteps/s -107.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 2175589.035 tau/day, 5036.086 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00075388 | 0.00077951 | 0.00079727 | 0.1 | 41.76 -Neigh | 0.00057292 | 0.00058091 | 0.00058484 | 0.0 | 31.12 -Comm | 0.00022578 | 0.00024849 | 0.00028563 | 0.1 | 13.31 -Output | 1.7881e-05 | 1.8656e-05 | 2.0981e-05 | 0.0 | 1.00 -Modify | 0.00012493 | 0.00012845 | 0.00013137 | 0.0 | 6.88 -Other | | 0.0001107 | | | 5.93 +Pair | 0.00076985 | 0.00078291 | 0.00079393 | 0.0 | 39.43 +Neigh | 0.0005703 | 0.00057709 | 0.00058103 | 0.0 | 29.06 +Comm | 0.00030351 | 0.00031525 | 0.00033665 | 0.0 | 15.88 +Output | 1.9073e-05 | 2.4378e-05 | 4.0054e-05 | 0.0 | 1.23 +Modify | 0.00014806 | 0.00015008 | 0.00015354 | 0.0 | 7.56 +Other | | 0.000136 | | | 6.85 Nlocal: 1000 ave 1019 max 983 min Histogram: 1 0 1 0 0 0 1 0 0 1 @@ -192,31 +186,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.2 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.5 - ghost atom cutoff = 1.5 - binsize = 0.75 -> bins = 23 23 23 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 30 1.0155079 -2.0616558 0 -0.53877467 7.6238572 40 1.0490928 -2.1868324 0 -0.61358669 7.2084131 -Loop time of 0.00224304 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00232226 on 4 procs for 10 steps with 4000 atoms -Performance: 1925955.918 tau/day, 4458.231 timesteps/s -89.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1860259.570 tau/day, 4306.156 timesteps/s +99.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0010781 | 0.0011036 | 0.0011303 | 0.1 | 49.20 -Neigh | 0.00060606 | 0.00060952 | 0.00061703 | 0.0 | 27.17 -Comm | 0.00023556 | 0.0002715 | 0.00029659 | 0.1 | 12.10 -Output | 1.7881e-05 | 1.8656e-05 | 2.0981e-05 | 0.0 | 0.83 -Modify | 0.00012541 | 0.00012833 | 0.00013351 | 0.0 | 5.72 -Other | | 0.0001114 | | | 4.97 +Pair | 0.0010829 | 0.0010984 | 0.0011158 | 0.0 | 47.30 +Neigh | 0.00060892 | 0.00061285 | 0.00062037 | 0.0 | 26.39 +Comm | 0.00027418 | 0.00030226 | 0.00031734 | 0.0 | 13.02 +Output | 1.7881e-05 | 2.3305e-05 | 3.8624e-05 | 0.0 | 1.00 +Modify | 0.00014758 | 0.00014979 | 0.0001533 | 0.0 | 6.45 +Other | | 0.0001357 | | | 5.84 Nlocal: 1000 ave 1013 max 984 min Histogram: 1 0 0 1 0 0 0 0 1 1 @@ -233,31 +220,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.3 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.6 - ghost atom cutoff = 1.6 - binsize = 0.8 -> bins = 21 21 21 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 40 1.0490928 -3.0667608 0 -1.493515 6.2796311 50 1.0764484 -3.1173704 0 -1.5031014 6.0850409 -Loop time of 0.00257862 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00268328 on 4 procs for 10 steps with 4000 atoms -Performance: 1675317.210 tau/day, 3878.049 timesteps/s -77.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1609968.749 tau/day, 3726.780 timesteps/s +99.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0012422 | 0.0012776 | 0.0013103 | 0.1 | 49.55 -Neigh | 0.0007019 | 0.00072145 | 0.00073099 | 0.0 | 27.98 -Comm | 0.00027132 | 0.00031221 | 0.00036168 | 0.2 | 12.11 -Output | 1.7881e-05 | 1.9133e-05 | 2.1935e-05 | 0.0 | 0.74 -Modify | 0.00012279 | 0.00012654 | 0.00012875 | 0.0 | 4.91 -Other | | 0.0001217 | | | 4.72 +Pair | 0.0012326 | 0.0012579 | 0.0012789 | 0.1 | 46.88 +Neigh | 0.00073671 | 0.00076056 | 0.00077105 | 0.0 | 28.34 +Comm | 0.00031805 | 0.00035089 | 0.0003984 | 0.0 | 13.08 +Output | 1.7405e-05 | 2.2769e-05 | 3.8147e-05 | 0.0 | 0.85 +Modify | 0.00014949 | 0.00015247 | 0.00015497 | 0.0 | 5.68 +Other | | 0.0001387 | | | 5.17 Nlocal: 1000 ave 1013 max 974 min Histogram: 1 0 0 0 0 0 0 1 0 2 @@ -274,31 +254,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.4 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.7 - ghost atom cutoff = 1.7 - binsize = 0.85 -> bins = 20 20 20 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 50 1.0764484 -3.6112241 0 -1.9969552 5.4223348 60 1.1101013 -3.6616014 0 -1.9968657 5.2348251 -Loop time of 0.00283062 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00504404 on 4 procs for 10 steps with 4000 atoms -Performance: 1526164.943 tau/day, 3532.789 timesteps/s -97.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 856455.812 tau/day, 1982.537 timesteps/s +88.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0014381 | 0.0014688 | 0.0015128 | 0.1 | 51.89 -Neigh | 0.00070405 | 0.000714 | 0.00071907 | 0.0 | 25.22 -Comm | 0.00032473 | 0.00037426 | 0.0004046 | 0.2 | 13.22 -Output | 1.8835e-05 | 1.961e-05 | 2.1935e-05 | 0.0 | 0.69 -Modify | 0.00012612 | 0.00012892 | 0.00013089 | 0.0 | 4.55 -Other | | 0.000125 | | | 4.42 +Pair | 0.0013909 | 0.001602 | 0.0021472 | 0.8 | 31.76 +Neigh | 0.00074077 | 0.00075352 | 0.00076365 | 0.0 | 14.94 +Comm | 0.00083065 | 0.0018672 | 0.0025668 | 1.7 | 37.02 +Output | 2.1458e-05 | 2.7359e-05 | 4.4346e-05 | 0.0 | 0.54 +Modify | 0.00014758 | 0.0001505 | 0.00015235 | 0.0 | 2.98 +Other | | 0.0006434 | | | 12.76 Nlocal: 1000 ave 1016 max 981 min Histogram: 1 0 0 0 1 0 1 0 0 1 @@ -315,31 +288,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.5 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.8 - ghost atom cutoff = 1.8 - binsize = 0.9 -> bins = 19 19 19 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 60 1.1101013 -3.9655053 0 -2.3007696 4.7849008 70 1.1122144 -3.9657095 0 -2.297805 4.8014106 -Loop time of 0.00313491 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.003398 on 4 procs for 10 steps with 4000 atoms -Performance: 1378031.621 tau/day, 3189.888 timesteps/s -87.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1271335.633 tau/day, 2942.907 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0016167 | 0.001663 | 0.0016985 | 0.1 | 53.05 -Neigh | 0.00075388 | 0.00076818 | 0.00078201 | 0.0 | 24.50 -Comm | 0.00037456 | 0.00042272 | 0.00048018 | 0.2 | 13.48 -Output | 1.7881e-05 | 1.9133e-05 | 2.1935e-05 | 0.0 | 0.61 -Modify | 0.00012636 | 0.00012881 | 0.00013304 | 0.0 | 4.11 -Other | | 0.0001331 | | | 4.25 +Pair | 0.0015702 | 0.0016137 | 0.001651 | 0.1 | 47.49 +Neigh | 0.00080371 | 0.00082165 | 0.00084138 | 0.0 | 24.18 +Comm | 0.0005908 | 0.00064844 | 0.00071096 | 0.0 | 19.08 +Output | 1.7643e-05 | 2.3365e-05 | 4.0293e-05 | 0.0 | 0.69 +Modify | 0.00014853 | 0.00015211 | 0.00015593 | 0.0 | 4.48 +Other | | 0.0001387 | | | 4.08 Nlocal: 1000 ave 1022 max 982 min Histogram: 1 0 0 1 0 1 0 0 0 1 @@ -356,31 +322,24 @@ pair_style lj/cut ${cut} pair_style lj/cut 1.6 pair_coeff * * 1.0 1.0 run 10 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.9 - ghost atom cutoff = 1.9 - binsize = 0.95 -> bins = 18 18 18 -Memory usage per processor = 2.63679 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.238 | 3.238 | 3.238 Mbytes Step Temp E_pair E_mol TotEng Press 70 1.1122144 -4.1752688 0 -2.5073643 4.4755409 80 1.117224 -4.1831357 0 -2.5077187 4.446079 -Loop time of 0.00345927 on 4 procs for 10 steps with 4000 atoms +Loop time of 0.00420767 on 4 procs for 10 steps with 4000 atoms -Performance: 1248816.671 tau/day, 2890.779 timesteps/s -79.5% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 1026696.317 tau/day, 2376.612 timesteps/s +95.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0019331 | 0.0019561 | 0.0019834 | 0.0 | 56.55 -Neigh | 0.00081587 | 0.00081897 | 0.00082588 | 0.0 | 23.67 -Comm | 0.00037837 | 0.00040215 | 0.00041842 | 0.1 | 11.63 -Output | 1.812e-05 | 1.9312e-05 | 2.1935e-05 | 0.0 | 0.56 -Modify | 0.00012708 | 0.00013059 | 0.00013423 | 0.0 | 3.78 -Other | | 0.0001321 | | | 3.82 +Pair | 0.0019023 | 0.00194 | 0.0019965 | 0.1 | 46.11 +Neigh | 0.00088286 | 0.00088775 | 0.00089431 | 0.0 | 21.10 +Comm | 0.0010023 | 0.0010559 | 0.0010967 | 0.1 | 25.09 +Output | 2.0027e-05 | 2.6524e-05 | 4.53e-05 | 0.0 | 0.63 +Modify | 0.00014782 | 0.00015038 | 0.00015473 | 0.0 | 3.57 +Other | | 0.0001471 | | | 3.50 Nlocal: 1000 ave 1013 max 987 min Histogram: 1 0 1 0 0 0 0 1 0 1 diff --git a/examples/python/log.4May17.pair_python_coulomb.1 b/examples/python/log.4May17.pair_python_coulomb.1 deleted file mode 100644 index 97826eda478f319deb921d1f52ab03ef5a30f08c..0000000000000000000000000000000000000000 --- a/examples/python/log.4May17.pair_python_coulomb.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (4 May 2017) - using 1 OpenMP thread(s) per MPI task -units real -atom_style full - -read_data data.spce - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 4500 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 3000 bonds - reading angles ... - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -pair_style hybrid/overlay python 12.0 coul/long 12.0 -kspace_style pppm 1.0e-6 - -pair_coeff * * coul/long -pair_coeff * * python potentials.LJCutSPCE OW NULL - -pair_modify table 0 - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 1.0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 1500 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -# create combined lj/coul table for all atom types -# generate tabulated potential from python variant -pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472 -PPPM initialization ... -WARNING: Using polynomial approximation for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.279652 - grid = 40 40 40 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000394206 - estimated relative force accuracy = 1.18714e-06 - using double precision FFTs - 3d grid and FFT values/proc = 103823 64000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair python, perpetual, skip from (2) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (2) pair coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236 -PPPM initialization ... -WARNING: Using polynomial approximation for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.279652 - grid = 40 40 40 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000394206 - estimated relative force accuracy = 1.18714e-06 - using double precision FFTs - 3d grid and FFT values/proc = 103823 64000 -pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236 -PPPM initialization ... -WARNING: Using polynomial approximation for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.279652 - grid = 40 40 40 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000394206 - estimated relative force accuracy = 1.18714e-06 - using double precision FFTs - 3d grid and FFT values/proc = 103823 64000 - -# switch to tabulated potential -pair_style table linear 2000 pppm -pair_coeff 1 1 spce.table OW-OW -pair_coeff 1 2 spce.table OW-HW -pair_coeff 2 2 spce.table HW-HW - -thermo 10 -run 100 -PPPM initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.279652 - grid = 40 40 40 - stencil order = 5 - estimated absolute RMS force accuracy = 0.000394674 - estimated relative force accuracy = 1.18855e-06 - using double precision FFTs - 3d grid and FFT values/proc = 103823 64000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair table, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 35.26 | 35.26 | 35.26 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -100272.97 0 -100272.97 -1282.0708 - 10 120.61568 -101350.63 0 -100272.39 -4077.5051 - 20 136.11379 -101465.43 0 -100248.65 -5136.5677 - 30 137.01602 -101455.3 0 -100230.46 -5347.8311 - 40 153.424 -101582.46 0 -100210.93 -5223.1676 - 50 167.73654 -101686.24 0 -100186.77 -4468.6687 - 60 163.11642 -101618.16 0 -100159.99 -3291.7815 - 70 169.64512 -101647.89 0 -100131.35 -2611.638 - 80 182.9979 -101737.01 0 -100101.11 -2390.6293 - 90 191.33873 -101778.71 0 -100068.24 -2239.386 - 100 194.7458 -101775.84 0 -100034.92 -1951.9128 -Loop time of 7.60221 on 1 procs for 100 steps with 4500 atoms - -Performance: 1.137 ns/day, 21.117 hours/ns, 13.154 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.7401 | 5.7401 | 5.7401 | 0.0 | 75.51 -Bond | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 -Kspace | 1.5387 | 1.5387 | 1.5387 | 0.0 | 20.24 -Neigh | 0.2299 | 0.2299 | 0.2299 | 0.0 | 3.02 -Comm | 0.024311 | 0.024311 | 0.024311 | 0.0 | 0.32 -Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.01 -Modify | 0.063158 | 0.063158 | 0.063158 | 0.0 | 0.83 -Other | | 0.005243 | | | 0.07 - -Nlocal: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 21216 ave 21216 max 21216 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.60177e+06 ave 2.60177e+06 max 2.60177e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2601766 -Ave neighs/atom = 578.17 -Ave special neighs/atom = 2 -Neighbor list builds = 3 -Dangerous builds = 0 - -shell rm spce.table - -Total wall time: 0:00:07 diff --git a/examples/python/log.4May17.pair_python_coulomb.g++.1 b/examples/python/log.4May17.pair_python_coulomb.g++.1 deleted file mode 100644 index b08d4b939c05e8ae379410e63202a87ac063ba31..0000000000000000000000000000000000000000 --- a/examples/python/log.4May17.pair_python_coulomb.g++.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (4 May 2017) - using 1 OpenMP thread(s) per MPI task -units real -atom_style full - -read_data data.spce - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 4500 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 3000 bonds - reading angles ... - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -pair_style hybrid/overlay coul/cut 12.0 python 12.0 - -pair_coeff * * coul/cut -pair_coeff * * python py_pot.LJCutSPCE OW NULL - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 1.0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 1500 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -# create combined lj/coul table for all atom types -# generate tabulated potential from python variant -pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair coul/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) pair python, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236 -pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236 - -# switch to tabulated potential -pair_style table linear 2000 pppm -pair_coeff 1 1 spce.table OW-OW -pair_coeff 1 2 spce.table OW-HW -pair_coeff 2 2 spce.table HW-HW - -thermo 10 -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair table, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -18284.922 0 -18284.922 -2080.7739 - 10 146.83806 -19552.072 0 -18239.421 -4865.31 - 20 183.15761 -18706.872 0 -17069.543 -4865.6695 - 30 205.96203 -18901.541 0 -17060.354 -4454.8634 - 40 241.62768 -18323.117 0 -16163.099 -3269.1475 - 50 265.98384 -19883.562 0 -17505.813 -2788.5194 - 60 274.01897 -21320.575 0 -18870.996 -2387.0708 - 70 288.7601 -19849.269 0 -17267.913 -1235.818 - 80 300.64724 -20958.602 0 -18270.981 -1714.7988 - 90 304.19113 -21580.4 0 -18861.099 -2144.1614 - 100 304.22027 -21239.014 0 -18519.452 -2092.6759 -Loop time of 6.01861 on 1 procs for 100 steps with 4500 atoms - -Performance: 1.436 ns/day, 16.718 hours/ns, 16.615 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 5.698 | 5.698 | 5.698 | 0.0 | 94.67 -Bond | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 -Neigh | 0.23235 | 0.23235 | 0.23235 | 0.0 | 3.86 -Comm | 0.018961 | 0.018961 | 0.018961 | 0.0 | 0.32 -Output | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.01 -Modify | 0.063452 | 0.063452 | 0.063452 | 0.0 | 1.05 -Other | | 0.005146 | | | 0.09 - -Nlocal: 4500 ave 4500 max 4500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 21285 ave 21285 max 21285 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.59766e+06 ave 2.59766e+06 max 2.59766e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2597662 -Ave neighs/atom = 577.258 -Ave special neighs/atom = 2 -Neighbor list builds = 3 -Dangerous builds = 0 - -shell rm spce.table - -Total wall time: 0:00:06 diff --git a/examples/python/log.4May17.pair_python_coulomb.g++.4 b/examples/python/log.4May17.pair_python_coulomb.g++.4 deleted file mode 100644 index b002d5c1abad878624327443357a18b129f420bf..0000000000000000000000000000000000000000 --- a/examples/python/log.4May17.pair_python_coulomb.g++.4 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (4 May 2017) - using 1 OpenMP thread(s) per MPI task -units real -atom_style full - -read_data data.spce - orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 4500 atoms - scanning bonds ... - 2 = max bonds/atom - scanning angles ... - 1 = max angles/atom - reading bonds ... - 3000 bonds - reading angles ... - 1500 angles - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -pair_style hybrid/overlay coul/cut 12.0 python 12.0 - -pair_coeff * * coul/cut -pair_coeff * * python py_pot.LJCutSPCE OW NULL - -bond_style harmonic -angle_style harmonic -dihedral_style none -improper_style none - -bond_coeff 1 1000.00 1.000 -angle_coeff 1 100.0 109.47 - -special_bonds lj/coul 0.0 0.0 1.0 - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 2 = max # of special neighbors - -neighbor 2.0 bin - -fix 1 all shake 0.0001 20 0 b 1 a 1 - 0 = # of size 2 clusters - 0 = # of size 3 clusters - 0 = # of size 4 clusters - 1500 = # of frozen angles -fix 2 all nvt temp 300.0 300.0 100.0 - -# create combined lj/coul table for all atom types -# generate tabulated potential from python variant -pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 6 6 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair coul/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) pair python, perpetual, skip from (1) - attributes: half, newton on - pair build: skip - stencil: none - bin: none -pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236 -pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236 - -# switch to tabulated potential -pair_style table linear 2000 pppm -pair_coeff 1 1 spce.table OW-OW -pair_coeff 1 2 spce.table OW-HW -pair_coeff 2 2 spce.table HW-HW - -thermo 10 -run 100 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 14 - ghost atom cutoff = 14 - binsize = 7, bins = 6 6 6 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair table, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 9.962 | 9.963 | 9.963 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -18284.922 0 -18284.922 -2080.7739 - 10 146.83806 -19552.072 0 -18239.421 -4865.31 - 20 183.15761 -18706.872 0 -17069.543 -4865.6695 - 30 205.96203 -18901.541 0 -17060.354 -4454.8634 - 40 241.62768 -18323.117 0 -16163.099 -3269.1475 - 50 265.98384 -19883.562 0 -17505.813 -2788.5194 - 60 274.01897 -21320.575 0 -18870.996 -2387.0708 - 70 288.7601 -19849.269 0 -17267.913 -1235.818 - 80 300.64724 -20958.602 0 -18270.981 -1714.7988 - 90 304.19113 -21580.4 0 -18861.099 -2144.1614 - 100 304.22027 -21239.014 0 -18519.452 -2092.6759 -Loop time of 1.7361 on 4 procs for 100 steps with 4500 atoms - -Performance: 4.977 ns/day, 4.823 hours/ns, 57.600 timesteps/s -99.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.4424 | 1.5149 | 1.6066 | 5.3 | 87.26 -Bond | 8.9407e-05 | 0.00010258 | 0.00012374 | 0.0 | 0.01 -Neigh | 0.064205 | 0.064241 | 0.064295 | 0.0 | 3.70 -Comm | 0.023643 | 0.1155 | 0.18821 | 19.2 | 6.65 -Output | 0.00038004 | 0.00042355 | 0.00054145 | 0.0 | 0.02 -Modify | 0.037507 | 0.037787 | 0.038042 | 0.1 | 2.18 -Other | | 0.003148 | | | 0.18 - -Nlocal: 1125 ave 1162 max 1098 min -Histogram: 1 1 0 0 0 1 0 0 0 1 -Nghost: 12267.8 ave 12302 max 12238 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 649416 ave 681458 max 630541 min -Histogram: 1 0 2 0 0 0 0 0 0 1 - -Total # of neighbors = 2597662 -Ave neighs/atom = 577.258 -Ave special neighs/atom = 2 -Neighbor list builds = 3 -Dangerous builds = 0 - -shell rm spce.table - -Total wall time: 0:00:01 diff --git a/examples/qeq/ffield.reax.cho b/examples/qeq/ffield.reax.cho old mode 100755 new mode 100644 diff --git a/examples/qeq/log.5Oct16.qeq.buck.g++.1 b/examples/qeq/log.27Nov18.qeq.buck.g++.1 similarity index 60% rename from examples/qeq/log.5Oct16.qeq.buck.g++.1 rename to examples/qeq/log.27Nov18.qeq.buck.g++.1 index 2dbd6674aec1704831a876d26bf8baf25eda36fe..4d5225ccc3aad4e147635c0b7d17ec68a6cb68f4 100644 --- a/examples/qeq/log.5Oct16.qeq.buck.g++.1 +++ b/examples/qeq/log.27Nov18.qeq.buck.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # This example demonstrates the use of various fix qeq variants with # that defines and uses charges, in this case pair_style buck/coul/long @@ -14,6 +15,7 @@ replicate 2 2 2 orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405) 1 by 1 by 1 MPI processor grid 9600 atoms + Time spent = 0.00114894 secs pair_style buck/coul/long 12.0 pair_coeff 2 2 1388.77 .3623188 175.0 @@ -50,47 +52,57 @@ fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2 run 100 Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.305064 estimated absolute RMS force accuracy = 2.07629e-05 estimated relative force accuracy = 1.44191e-06 KSpace vectors: actual max1d max3d = 13556 20 34460 kxmax kymax kzmax = 18 18 20 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 8 8 9 -Memory usage per processor = 110.875 Mbytes + binsize = 6.5, bins = 8 8 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix qeq/fire, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 134 | 134 | 134 Mbytes Step PotEng c_q1 c_q2 v_qtot S/CPU 0 -27457.219 0.85227886 -0.42613943 -2.1827873e-10 0 - 10 -27626.057 0.85486228 -0.42743114 -2.0372681e-10 0.64960264 - 20 -27975.085 0.85968531 -0.42984266 -8.8220986e-11 0.55300005 - 30 -28552.628 0.86755661 -0.4337783 1.4142643e-10 0.52434987 - 40 -29133.643 0.87426387 -0.43713193 1.6871127e-10 0.52326849 - 50 -29697.011 0.8794039 -0.43970195 1.2460077e-10 0.52083626 - 60 -30342.001 0.88478594 -0.44239297 -4.3655746e-11 0.52824882 - 70 -31081.138 0.8906973 -0.44534865 -4.7293724e-11 0.56010601 - 80 -31792.732 0.89506635 -0.44753317 -3.774403e-11 0.60040973 - 90 -32424.749 0.89714841 -0.44857421 -1.0004442e-10 0.57758717 - 100 -32998.353 0.89755721 -0.44877861 -1.0231815e-10 0.59560798 -Loop time of 178.401 on 1 procs for 100 steps with 9600 atoms + 10 -27626.057 0.85486228 -0.42743114 -2.0372681e-10 0.64313877 + 20 -27975.085 0.85968531 -0.42984266 -1.036824e-10 0.55119179 + 30 -28552.628 0.86755661 -0.4337783 1.3051249e-10 0.53160643 + 40 -29133.643 0.87426387 -0.43713193 1.1368684e-10 0.53075341 + 50 -29697.011 0.8794039 -0.43970195 1.200533e-10 0.52358127 + 60 -30342.001 0.88478594 -0.44239297 6.002665e-11 0.5366762 + 70 -31081.138 0.8906973 -0.44534865 -4.7293724e-11 0.55904546 + 80 -31792.732 0.89506635 -0.44753317 -4.3200998e-11 0.59606079 + 90 -32424.749 0.89714841 -0.44857421 -1.1596057e-10 0.58047419 + 100 -32998.353 0.89755721 -0.44877861 -1.0231815e-10 0.59444001 +Loop time of 177.79 on 1 procs for 100 steps with 9600 atoms -Performance: 0.005 ns/day, 4955.597 hours/ns, 0.561 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.005 ns/day, 4938.612 hours/ns, 0.562 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 15.042 | 15.042 | 15.042 | 0.0 | 8.43 -Kspace | 98.245 | 98.245 | 98.245 | 0.0 | 55.07 +Pair | 11.518 | 11.518 | 11.518 | 0.0 | 6.48 +Kspace | 107.37 | 107.37 | 107.37 | 0.0 | 60.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.019511 | 0.019511 | 0.019511 | 0.0 | 0.01 -Output | 0.0020375 | 0.0020375 | 0.0020375 | 0.0 | 0.00 -Modify | 65.083 | 65.083 | 65.083 | 0.0 | 36.48 -Other | | 0.009152 | | | 0.01 +Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 0.01 +Output | 0.002218 | 0.002218 | 0.002218 | 0.0 | 0.00 +Modify | 58.869 | 58.869 | 58.869 | 0.0 | 33.11 +Other | | 0.007197 | | | 0.00 Nlocal: 9600 ave 9600 max 9600 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -103,4 +115,4 @@ Total # of neighbors = 2940800 Ave neighs/atom = 306.333 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:03:02 +Total wall time: 0:03:01 diff --git a/examples/qeq/log.5Oct16.qeq.buck.g++.4 b/examples/qeq/log.27Nov18.qeq.buck.g++.4 similarity index 57% rename from examples/qeq/log.5Oct16.qeq.buck.g++.4 rename to examples/qeq/log.27Nov18.qeq.buck.g++.4 index 0f628740bd39487ff85fe455675488fc0bd0a142..947c3caeafd782d46ae9fa7b776a012bd17f1ec9 100644 --- a/examples/qeq/log.5Oct16.qeq.buck.g++.4 +++ b/examples/qeq/log.27Nov18.qeq.buck.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # This example demonstrates the use of various fix qeq variants with # that defines and uses charges, in this case pair_style buck/coul/long @@ -14,6 +15,7 @@ replicate 2 2 2 orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405) 1 by 2 by 2 MPI processor grid 9600 atoms + Time spent = 0.000675201 secs pair_style buck/coul/long 12.0 pair_coeff 2 2 1388.77 .3623188 175.0 @@ -50,47 +52,57 @@ fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2 run 100 Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.305064 estimated absolute RMS force accuracy = 2.07629e-05 estimated relative force accuracy = 1.44191e-06 KSpace vectors: actual max1d max3d = 13556 20 34460 kxmax kymax kzmax = 18 18 20 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 8 8 9 -Memory usage per processor = 46.867 Mbytes + binsize = 6.5, bins = 8 8 9 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair buck/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix qeq/fire, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 53.06 | 53.13 | 53.21 Mbytes Step PotEng c_q1 c_q2 v_qtot S/CPU 0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0 - 10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.561772 - 20 -27975.085 0.85968531 -0.42984266 9.777068e-11 2.1470405 - 30 -28552.627 0.86755661 -0.4337783 1.2823875e-10 2.0585052 - 40 -29133.643 0.87426387 -0.43713193 1.5506885e-10 2.0319632 - 50 -29697.01 0.8794039 -0.43970195 2.1873348e-10 2.0350244 - 60 -30342 0.88478594 -0.44239297 1.891749e-10 2.0793976 - 70 -31081.139 0.89069733 -0.44534866 1.4688339e-10 2.1759002 - 80 -31792.732 0.89506635 -0.44753317 1.4142643e-10 2.3320978 - 90 -32424.752 0.89714841 -0.44857421 9.9134922e-11 2.2673305 - 100 -32998.353 0.89755721 -0.44877861 1.5097612e-10 2.3389389 -Loop time of 45.6331 on 4 procs for 100 steps with 9600 atoms + 10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.4245312 + 20 -27975.085 0.85968531 -0.42984266 1.0095391e-10 2.0185316 + 30 -28552.627 0.86755661 -0.4337783 1.3096724e-10 1.9605335 + 40 -29133.643 0.87426387 -0.43713193 1.5279511e-10 1.9624139 + 50 -29697.01 0.8794039 -0.43970195 1.6461854e-10 1.8113263 + 60 -30342 0.88478594 -0.44239297 1.7826096e-10 1.9537722 + 70 -31081.139 0.89069733 -0.44534866 1.4733814e-10 2.058406 + 80 -31792.732 0.89506635 -0.44753317 1.3824319e-10 2.2160813 + 90 -32424.752 0.89714841 -0.44857421 1.2914825e-10 2.0952145 + 100 -32998.353 0.89755721 -0.44877861 1.4824764e-10 2.1292486 +Loop time of 48.7541 on 4 procs for 100 steps with 9600 atoms -Performance: 0.019 ns/day, 1267.586 hours/ns, 2.191 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.018 ns/day, 1354.281 hours/ns, 2.051 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.8297 | 3.8983 | 3.938 | 2.1 | 8.54 -Kspace | 24.434 | 24.579 | 24.78 | 2.9 | 53.86 +Pair | 2.9747 | 3.0315 | 3.0758 | 2.1 | 6.22 +Kspace | 27.873 | 28.264 | 28.63 | 5.3 | 57.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.078239 | 0.31795 | 0.53069 | 30.8 | 0.70 -Output | 0.00097322 | 0.0010365 | 0.0011294 | 0.2 | 0.00 -Modify | 16.831 | 16.832 | 16.832 | 0.0 | 36.88 -Other | | 0.005259 | | | 0.01 +Comm | 0.53835 | 0.8523 | 1.2286 | 28.2 | 1.75 +Output | 0.0012984 | 0.001591 | 0.0024178 | 1.2 | 0.00 +Modify | 16.58 | 16.59 | 16.601 | 0.3 | 34.03 +Other | | 0.01409 | | | 0.03 Nlocal: 2400 ave 2400 max 2400 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -103,4 +115,4 @@ Total # of neighbors = 2940800 Ave neighs/atom = 306.333 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:46 +Total wall time: 0:00:49 diff --git a/examples/qeq/log.5Oct16.qeq.reaxc.g++.1 b/examples/qeq/log.27Nov18.qeq.reaxc.g++.1 similarity index 76% rename from examples/qeq/log.5Oct16.qeq.reaxc.g++.1 rename to examples/qeq/log.27Nov18.qeq.reaxc.g++.1 index 493b4b62d86bbbb3e742f1e3a2d112e385f4ea49..c88acc39f21a740c423347208fa38e156b6548a3 100644 --- a/examples/qeq/log.5Oct16.qeq.reaxc.g++.1 +++ b/examples/qeq/log.27Nov18.qeq.reaxc.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # This example demonstrates the use of various fix qeq variants with pair reax/c # You can comment in/out various versions below # @@ -54,13 +55,23 @@ timestep 0.25 run 10 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 - binsize = 5.5 -> bins = 5 5 5 -Memory usage per processor = 15.8004 Mbytes + binsize = 5.5, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 16.65 | 16.65 | 16.65 Mbytes Step PotEng c_q1 c_q2 c_q3 v_qtot 0 -10226.557 0.095634063 -0.15658793 -0.091167279 4.4408921e-16 1 -10225.799 0.095649584 -0.1566219 -0.091171371 7.1054274e-15 @@ -73,20 +84,20 @@ Step PotEng c_q1 c_q2 c_q3 v_qtot 8 -10194.646 0.095767243 -0.15689184 -0.091186932 -2.4424907e-15 9 -10190.016 0.095760528 -0.15687664 -0.091185782 -4.4408921e-16 10 -10186.168 0.095748006 -0.15684815 -0.09118383 1.110223e-15 -Loop time of 0.0398569 on 1 procs for 10 steps with 105 atoms +Loop time of 0.0322483 on 1 procs for 10 steps with 105 atoms -Performance: 5.419 ns/day, 4.429 hours/ns, 250.898 timesteps/s -100.3% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 6.698 ns/day, 3.583 hours/ns, 310.094 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.034917 | 0.034917 | 0.034917 | 0.0 | 87.61 +Pair | 0.026229 | 0.026229 | 0.026229 | 0.0 | 81.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 3.2663e-05 | 3.2663e-05 | 3.2663e-05 | 0.0 | 0.08 -Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.43 -Modify | 0.0047123 | 0.0047123 | 0.0047123 | 0.0 | 11.82 -Other | | 2.527e-05 | | | 0.06 +Comm | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.16 +Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.85 +Modify | 0.0056667 | 0.0056667 | 0.0056667 | 0.0 | 17.57 +Other | | 2.694e-05 | | | 0.08 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/qeq/log.5Oct16.qeq.reaxc.g++.4 b/examples/qeq/log.27Nov18.qeq.reaxc.g++.4 similarity index 76% rename from examples/qeq/log.5Oct16.qeq.reaxc.g++.4 rename to examples/qeq/log.27Nov18.qeq.reaxc.g++.4 index 834c8170c89096fa3f52983de1cec184ebffafd2..c54a99577e2d5a5d2971979ffaa333ed7ef12bbc 100644 --- a/examples/qeq/log.5Oct16.qeq.reaxc.g++.4 +++ b/examples/qeq/log.27Nov18.qeq.reaxc.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # This example demonstrates the use of various fix qeq variants with pair reax/c # You can comment in/out various versions below # @@ -54,13 +55,23 @@ timestep 0.25 run 10 Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 - binsize = 5.5 -> bins = 5 5 5 -Memory usage per processor = 11.6046 Mbytes + binsize = 5.5, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair reax/c, perpetual + attributes: half, newton off, ghost + pair build: half/bin/newtoff/ghost + stencil: half/ghost/bin/3d/newtoff + bin: standard + (2) fix qeq/reax, perpetual, copy from (1) + attributes: half, newton off, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.83 | 11.69 | 12.52 Mbytes Step PotEng c_q1 c_q2 c_q3 v_qtot 0 -10226.557 0.095633919 -0.15658765 -0.091167194 1.7763568e-15 1 -10225.799 0.0956503 -0.15662357 -0.09117143 2.8865799e-15 @@ -73,20 +84,20 @@ Step PotEng c_q1 c_q2 c_q3 v_qtot 8 -10194.646 0.095766449 -0.15689014 -0.091186673 -4.4408921e-16 9 -10190.016 0.095761078 -0.15687818 -0.09118551 -4.4408921e-16 10 -10186.168 0.095747223 -0.15684634 -0.091183742 0 -Loop time of 0.0217528 on 4 procs for 10 steps with 105 atoms +Loop time of 0.0185181 on 4 procs for 10 steps with 105 atoms -Performance: 9.930 ns/day, 2.417 hours/ns, 459.710 timesteps/s -93.1% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 11.664 ns/day, 2.058 hours/ns, 540.011 timesteps/s +92.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.012203 | 0.014022 | 0.015427 | 1.0 | 64.46 +Pair | 0.0097179 | 0.01078 | 0.012052 | 0.8 | 58.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00011754 | 0.0015323 | 0.0033445 | 3.0 | 7.04 -Output | 0.00041366 | 0.00044626 | 0.00048447 | 0.1 | 2.05 -Modify | 0.0056725 | 0.0056758 | 0.0056815 | 0.0 | 26.09 -Other | | 7.629e-05 | | | 0.35 +Comm | 0.00041604 | 0.0017492 | 0.0028496 | 2.1 | 9.45 +Output | 0.00041103 | 0.00046283 | 0.00051498 | 0.0 | 2.50 +Modify | 0.0051849 | 0.0052357 | 0.0052917 | 0.1 | 28.27 +Other | | 0.0002902 | | | 1.57 Nlocal: 26.25 ave 35 max 15 min Histogram: 1 0 0 1 0 0 0 0 0 2 diff --git a/examples/rdf-adf/log.10Oct2018.spce.g++.2 b/examples/rdf-adf/log.27Nov18.spce.g++.1 similarity index 52% rename from examples/rdf-adf/log.10Oct2018.spce.g++.2 rename to examples/rdf-adf/log.27Nov18.spce.g++.1 index d19e69a0314cd41340fb173e709ef41359e8102f..70adb9d1c5e11ca4bd589be95b2b811be7293b59 100644 --- a/examples/rdf-adf/log.10Oct2018.spce.g++.2 +++ b/examples/rdf-adf/log.27Nov18.spce.g++.1 @@ -1,12 +1,13 @@ -LAMMPS (10 Oct 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task +# Liquid water RDFs and ADFs (~12 O-O-O/atom, ~1 O-H...O/atom) + units real atom_style full read_data data.spce orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) - 1 by 2 by 1 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 4500 atoms scanning bonds ... @@ -65,7 +66,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.000394674 estimated relative force accuracy = 1.18855e-06 using double precision FFTs - 3d grid and FFT values/proc = 59643 32000 + 3d grid and FFT values/proc = 103823 64000 Neighbor list info ... update every 1 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -78,39 +79,39 @@ Neighbor list info ... pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.25 | 25.44 Mbytes +Per MPI rank memory allocation (min/avg/max) = 35.36 | 35.36 | 35.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 -16692.369 0 -14010.534 -112.83562 - 100 283.44729 -17008.717 0 -14474.854 -162.06374 - 200 298.75279 -16765.544 0 -14094.858 428.79127 - 300 296.6501 -16589.155 0 -13937.267 547.40768 - 400 303.83151 -16625.028 0 -13908.942 237.9775 - 500 298.01615 -16717.015 0 -14052.915 230.7095 -Loop time of 21.4041 on 2 procs for 500 steps with 4500 atoms + 100 283.44729 -17008.717 0 -14474.854 -162.06378 + 200 298.75279 -16765.543 0 -14094.858 428.7917 + 300 296.65014 -16589.155 0 -13937.267 547.40796 + 400 303.82963 -16625.011 0 -13908.942 237.93694 + 500 298.00057 -16716.887 0 -14052.926 231.55014 +Loop time of 38.2796 on 1 procs for 500 steps with 4500 atoms -Performance: 4.037 ns/day, 5.946 hours/ns, 23.360 timesteps/s -94.8% CPU use with 2 MPI tasks x 1 OpenMP threads +Performance: 2.257 ns/day, 10.633 hours/ns, 13.062 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 14.892 | 15.034 | 15.176 | 3.7 | 70.24 -Bond | 0.00056624 | 0.00059342 | 0.0006206 | 0.0 | 0.00 -Kspace | 3.987 | 4.1321 | 4.2773 | 7.1 | 19.31 -Neigh | 1.7494 | 1.7496 | 1.7497 | 0.0 | 8.17 -Comm | 0.20554 | 0.20637 | 0.2072 | 0.2 | 0.96 -Output | 0.00015688 | 0.00036144 | 0.00056601 | 0.0 | 0.00 -Modify | 0.25707 | 0.2606 | 0.26413 | 0.7 | 1.22 -Other | | 0.02059 | | | 0.10 - -Nlocal: 2250 ave 2258 max 2242 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 16319 ave 16381 max 16257 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 1.30073e+06 ave 1.32386e+06 max 1.2776e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 2601457 +Pair | 28.428 | 28.428 | 28.428 | 0.0 | 74.26 +Bond | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 +Kspace | 5.3161 | 5.3161 | 5.3161 | 0.0 | 13.89 +Neigh | 4.1185 | 4.1185 | 4.1185 | 0.0 | 10.76 +Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.33 +Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 +Modify | 0.26748 | 0.26748 | 0.26748 | 0.0 | 0.70 +Other | | 0.02102 | | | 0.05 + +Nlocal: 4500 ave 4500 max 4500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 21248 ave 21248 max 21248 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.60146e+06 ave 2.60146e+06 max 2.60146e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 2601459 Ave neighs/atom = 578.102 Ave special neighs/atom = 2 Neighbor list builds = 45 @@ -119,7 +120,7 @@ Dangerous builds = 0 reset_timestep 0 compute gofr all rdf 100 1 1 2 2 1 2 # O-O, H-H, O-H -compute gofa all adf 45 1 1 1 2.0 3.5 2.0 3.5 1 2 1 0.0 1.2 1.5 2.5 +compute gofa all adf 45 1 1 1 2.0 3.5 2.0 3.5 2 1 1 0.0 1.2 1.5 2.5 # O-O-O, O-H...O fix rdf all ave/time 100 10 1000 c_gofr[*] file spce-rdf.dat mode vector fix adf all ave/time 10 100 1000 c_gofa[*] file spce-adf.dat mode vector @@ -132,7 +133,7 @@ PPPM initialization ... estimated absolute RMS force accuracy = 0.000394674 estimated relative force accuracy = 1.18855e-06 using double precision FFTs - 3d grid and FFT values/proc = 59643 32000 + 3d grid and FFT values/proc = 103823 64000 Neighbor list info ... update every 1 steps, delay 2 steps, check yes max neighbors/atom: 2000, page size: 100000 @@ -155,48 +156,48 @@ Neighbor list info ... pair build: full/bin stencil: full/bin/3d bin: standard -Per MPI rank memory allocation (min/avg/max) = 26.78 | 26.78 | 26.78 Mbytes +Per MPI rank memory allocation (min/avg/max) = 36.67 | 36.67 | 36.67 Mbytes Step Temp E_pair E_mol TotEng Press - 0 298.01615 -16717.015 0 -14052.915 230.81371 - 100 307.1766 -16759.33 0 -14013.341 454.2771 - 200 298.94628 -16674.186 0 -14001.771 114.20846 - 300 293.13091 -16581.542 0 -13961.113 272.85574 - 400 294.47017 -16556.872 0 -13924.471 180.3252 - 500 305.57174 -16647.976 0 -13916.333 -444.14856 - 600 302.53992 -16670.304 0 -13965.764 114.82353 - 700 306.56761 -16616.508 0 -13875.962 534.02537 - 800 299.06297 -16644.133 0 -13970.675 83.643063 - 900 301.15522 -16674.021 0 -13981.859 325.04538 - 1000 298.14963 -16701.663 0 -14036.369 356.0601 -Loop time of 53.3181 on 2 procs for 1000 steps with 4500 atoms - -Performance: 3.241 ns/day, 7.405 hours/ns, 18.755 timesteps/s -97.3% CPU use with 2 MPI tasks x 1 OpenMP threads + 0 298.00057 -16716.887 0 -14052.926 231.6595 + 100 307.31045 -16761.022 0 -14013.835 449.26027 + 200 299.52847 -16679.165 0 -14001.546 148.44719 + 300 293.68499 -16583.548 0 -13958.166 140.79069 + 400 306.76266 -16658.573 0 -13916.284 481.26934 + 500 294.75648 -16640.446 0 -14005.485 585.05479 + 600 303.19282 -16629.985 0 -13919.608 328.23667 + 700 300.28233 -16590.155 0 -13905.797 -176.71076 + 800 292.36899 -16620.826 0 -14007.208 -194.83408 + 900 304.92802 -16633.331 0 -13907.443 479.49808 + 1000 300.64529 -16598.233 0 -13910.63 904.96137 +Loop time of 107.579 on 1 procs for 1000 steps with 4500 atoms + +Performance: 1.606 ns/day, 14.942 hours/ns, 9.295 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 28.831 | 29.365 | 29.899 | 9.9 | 55.07 -Bond | 0.00097084 | 0.0010794 | 0.001188 | 0.3 | 0.00 -Kspace | 7.3086 | 7.8356 | 8.3626 | 18.8 | 14.70 -Neigh | 3.7241 | 3.7245 | 3.7248 | 0.0 | 6.99 -Comm | 0.32839 | 0.33495 | 0.34151 | 1.1 | 0.63 -Output | 0.00043344 | 0.0015392 | 0.002645 | 2.8 | 0.00 -Modify | 12.013 | 12.014 | 12.015 | 0.0 | 22.53 -Other | | 0.04153 | | | 0.08 - -Nlocal: 2250 ave 2251 max 2249 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Nghost: 16300 ave 16358 max 16242 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -Neighs: 1.301e+06 ave 1.31594e+06 max 1.28606e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 1 -FullNghs: 2.602e+06 ave 2.60923e+06 max 2.59476e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 5203998 -Ave neighs/atom = 1156.44 +Pair | 58.928 | 58.928 | 58.928 | 0.0 | 54.78 +Bond | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.00 +Kspace | 10.698 | 10.698 | 10.698 | 0.0 | 9.94 +Neigh | 8.7649 | 8.7649 | 8.7649 | 0.0 | 8.15 +Comm | 0.2608 | 0.2608 | 0.2608 | 0.0 | 0.24 +Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 +Modify | 28.883 | 28.883 | 28.883 | 0.0 | 26.85 +Other | | 0.04301 | | | 0.04 + +Nlocal: 4500 ave 4500 max 4500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 21275 ave 21275 max 21275 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 2.60217e+06 ave 2.60217e+06 max 2.60217e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 5.20478e+06 ave 5.20478e+06 max 5.20478e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5204784 +Ave neighs/atom = 1156.62 Ave special neighs/atom = 2 -Neighbor list builds = 93 +Neighbor list builds = 94 Dangerous builds = 0 -Total wall time: 0:01:14 +Total wall time: 0:02:26 diff --git a/examples/rdf-adf/log.27Nov18.spce.g++.4 b/examples/rdf-adf/log.27Nov18.spce.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..4fa0369e19c6340a2be9a665a92d220275a33054 --- /dev/null +++ b/examples/rdf-adf/log.27Nov18.spce.g++.4 @@ -0,0 +1,203 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Liquid water RDFs and ADFs (~12 O-O-O/atom, ~1 O-H...O/atom) + +units real +atom_style full + +read_data data.spce + orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 4500 atoms + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + reading bonds ... + 3000 bonds + reading angles ... + 1500 angles + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +pair_style lj/cut/coul/long 12.0 12.0 +pair_coeff * * 0.0 1.0 +pair_coeff 1 1 0.15535 3.166 +kspace_style pppm 1.0e-6 + +bond_style harmonic +angle_style harmonic +dihedral_style none +improper_style none + +bond_coeff 1 1000.00 1.000 +angle_coeff 1 100.0 109.47 + +# need to set bond/angle inclusion to > 0.0 +# so that intramolecular pairs are included in neighbor lists (required for second ADF) +special_bonds lj/coul 1.0e-100 1.0e-100 1.0 + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 2 = max # of special neighbors + +neighbor 2.0 bin +timestep 2.0 +neigh_modify every 1 delay 2 check yes + +fix 1 all shake 0.0001 20 0 b 1 a 1 + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 1500 = # of frozen angles +fix 2 all nvt temp 300.0 300.0 100.0 + +velocity all create 300.0 6244325 + +thermo 100 +run 500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.279652 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000394674 + estimated relative force accuracy = 1.18855e-06 + using double precision FFTs + 3d grid and FFT values/proc = 34263 16000 +Neighbor list info ... + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 300 -16692.369 0 -14010.534 -112.83562 + 100 283.44729 -17008.717 0 -14474.854 -162.06378 + 200 298.75279 -16765.543 0 -14094.858 428.79175 + 300 296.65013 -16589.155 0 -13937.267 547.40809 + 400 303.82993 -16625.014 0 -13908.942 237.957 + 500 298.00206 -16716.893 0 -14052.919 231.33112 +Loop time of 12.5516 on 4 procs for 500 steps with 4500 atoms + +Performance: 6.884 ns/day, 3.487 hours/ns, 39.836 timesteps/s +94.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 7.739 | 7.9051 | 8.2663 | 7.5 | 62.98 +Bond | 0.00061631 | 0.00064486 | 0.00070524 | 0.0 | 0.01 +Kspace | 2.7001 | 3.0573 | 3.2239 | 11.9 | 24.36 +Neigh | 1.1736 | 1.174 | 1.1743 | 0.0 | 9.35 +Comm | 0.18222 | 0.1869 | 0.19248 | 0.8 | 1.49 +Output | 0.00017595 | 0.00032246 | 0.00076079 | 0.0 | 0.00 +Modify | 0.20354 | 0.20467 | 0.20652 | 0.2 | 1.63 +Other | | 0.02259 | | | 0.18 + +Nlocal: 1125 ave 1132 max 1114 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Nghost: 12241 ave 12298 max 12196 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 650366 ave 671163 max 631441 min +Histogram: 1 0 0 1 0 1 0 0 0 1 + +Total # of neighbors = 2601464 +Ave neighs/atom = 578.103 +Ave special neighs/atom = 2 +Neighbor list builds = 45 +Dangerous builds = 0 + +reset_timestep 0 + +compute gofr all rdf 100 1 1 2 2 1 2 # O-O, H-H, O-H +compute gofa all adf 45 1 1 1 2.0 3.5 2.0 3.5 2 1 1 0.0 1.2 1.5 2.5 # O-O-O, O-H...O +fix rdf all ave/time 100 10 1000 c_gofr[*] file spce-rdf.dat mode vector +fix adf all ave/time 10 100 1000 c_gofa[*] file spce-adf.dat mode vector + +run 1000 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) + G vector (1/distance) = 0.279652 + grid = 40 40 40 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000394674 + estimated relative force accuracy = 1.18855e-06 + using double precision FFTs + 3d grid and FFT values/proc = 34263 16000 +Neighbor list info ... + update every 1 steps, delay 2 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 6 6 6 + 3 neighbor lists, perpetual/occasional/extra = 1 2 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute rdf, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) compute adf, occasional + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 13.96 | 13.96 | 13.96 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 298.00206 -16716.893 0 -14052.919 231.44272 + 100 307.28155 -16760.647 0 -14013.72 452.38436 + 200 299.05168 -16674.695 0 -14001.338 177.44237 + 300 292.7564 -16573.946 0 -13956.865 122.27796 + 400 299.2644 -16578.318 0 -13903.059 482.03304 + 500 296.04028 -16623.179 0 -13976.742 89.968145 + 600 300.30911 -16664.206 0 -13979.608 132.70079 + 700 292.39517 -16703.749 0 -14089.897 825.267 + 800 298.75851 -16661.684 0 -13990.948 468.68671 + 900 301.55689 -16644.846 0 -13949.093 -72.16965 + 1000 298.2852 -16682.077 0 -14015.572 0.69725342 +Loop time of 32.3106 on 4 procs for 1000 steps with 4500 atoms + +Performance: 5.348 ns/day, 4.488 hours/ns, 30.950 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.647 | 15.876 | 16.119 | 4.3 | 49.13 +Bond | 0.0011718 | 0.0012704 | 0.001348 | 0.2 | 0.00 +Kspace | 5.286 | 5.5364 | 5.7729 | 7.5 | 17.13 +Neigh | 2.3892 | 2.3962 | 2.3991 | 0.3 | 7.42 +Comm | 0.34641 | 0.35514 | 0.35988 | 0.9 | 1.10 +Output | 0.00047851 | 0.00069892 | 0.0013568 | 0.0 | 0.00 +Modify | 8.0882 | 8.0963 | 8.1047 | 0.3 | 25.06 +Other | | 0.04887 | | | 0.15 + +Nlocal: 1125 ave 1137 max 1114 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Nghost: 12206.2 ave 12239 max 12169 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 650464 ave 655962 max 641444 min +Histogram: 1 0 0 0 0 0 0 2 0 1 +FullNghs: 1.30095e+06 ave 1.31925e+06 max 1.28413e+06 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 5203786 +Ave neighs/atom = 1156.4 +Ave special neighs/atom = 2 +Neighbor list builds = 94 +Dangerous builds = 0 +Total wall time: 0:00:45 diff --git a/examples/rdf-adf/spce-adf.dat.ref b/examples/rdf-adf/spce-adf.dat.ref index 2c6b53c291b70905322ea5f3c56c369086ba5963..0109e13ccb13d7411c063f2fe62be968d8b40302 100644 --- a/examples/rdf-adf/spce-adf.dat.ref +++ b/examples/rdf-adf/spce-adf.dat.ref @@ -12,38 +12,38 @@ 8 30 0 0 0 0 9 34 0 0 0 0 10 38 0 0 0 0 -11 42 2.66805e-05 0.00123333 0 0 -12 46 0.00168251 0.07888 0 0 -13 50 0.00730338 0.41588 0 0 -14 54 0.00883969 0.82378 0 0 -15 58 0.00712558 1.15264 0 0 -16 62 0.00681516 1.46717 0 0 -17 66 0.00753965 1.81511 0 0 -18 70 0.0086394 2.21377 0 0 -19 74 0.00958735 2.65613 0 0 -20 78 0.0102438 3.12873 5.076e-06 2e-05 -21 82 0.0108097 3.62739 2.62642e-05 0.000123333 -22 86 0.0112538 4.14651 0.000100091 0.000516667 -23 90 0.0115997 4.68151 0.000173925 0.0012 -24 94 0.0118726 5.22921 0.00025685 0.00221 -25 98 0.0118616 5.77635 0.000341943 0.00355333 -26 102 0.0117868 6.32011 0.000488452 0.00547333 -27 106 0.0115064 6.85083 0.000753934 0.00843667 -28 110 0.0111827 7.36672 0.00118587 0.0130967 -29 114 0.0106304 7.85709 0.00157663 0.0192933 -30 118 0.0100947 8.32278 0.00223856 0.0280933 -31 122 0.009349 8.75409 0.00295997 0.0397267 -32 126 0.008637 9.15256 0.00363466 0.05401 -33 130 0.00785049 9.51475 0.00480604 0.0728967 -34 134 0.00712391 9.8434 0.00617924 0.09718 -35 138 0.00633303 10.1356 0.00801778 0.12869 -36 142 0.00574158 10.4005 0.0105777 0.170257 -37 146 0.00509275 10.6354 0.0138935 0.224857 -38 150 0.0045349 10.8446 0.0182593 0.296613 -39 154 0.00398109 11.0283 0.0234156 0.38863 -40 158 0.00334665 11.1827 0.0283932 0.500213 -41 162 0.00273371 11.3088 0.032517 0.627997 -42 166 0.00212695 11.407 0.0330644 0.757927 -43 170 0.00153822 11.4779 0.0292715 0.872957 -44 174 0.000912858 11.52 0.0205789 0.953827 -45 178 0.000296337 11.5337 0.00728348 0.98245 +11 42 2.37636e-05 0.00109333 0 0 +12 46 0.00169251 0.0789867 0 0 +13 50 0.00730134 0.414993 0 0 +14 54 0.00880551 0.820173 0 0 +15 58 0.0071375 1.14866 0 0 +16 62 0.0066689 1.45561 0 0 +17 66 0.00746703 1.79925 0 0 +18 70 0.00857042 2.19363 0 0 +19 74 0.0093992 2.62615 0 0 +20 78 0.0101772 3.09435 4.23471e-06 1.66667e-05 +21 82 0.0108355 3.59288 3.04321e-05 0.000136667 +22 86 0.0113606 4.11563 9.22188e-05 0.0005 +23 90 0.0117079 4.65431 0.000176849 0.00119667 +24 94 0.0119884 5.2059 0.000230899 0.00210667 +25 98 0.012007 5.75831 0.000312922 0.00334 +26 102 0.0117876 6.30063 0.000482843 0.00524333 +27 106 0.011572 6.83302 0.000770416 0.00828 +28 110 0.0111902 7.34792 0.00113941 0.01277 +29 114 0.0106638 7.83854 0.00161896 0.01915 +30 118 0.0100445 8.30067 0.00220659 0.0278433 +31 122 0.0092193 8.72479 0.00273188 0.0386067 +32 126 0.00860698 9.12078 0.00353887 0.05255 +33 130 0.00788729 9.48369 0.00463824 0.0708233 +34 134 0.0071613 9.81317 0.00589308 0.09404 +35 138 0.00645327 10.1101 0.00794474 0.125337 +36 142 0.00575866 10.3751 0.0103074 0.16594 +37 146 0.00512532 10.6109 0.0139526 0.220907 +38 150 0.0045258 10.8192 0.0181886 0.292553 +39 154 0.00394488 11.0007 0.0234856 0.385067 +40 158 0.00336751 11.1557 0.0285798 0.497653 +41 162 0.00274518 11.282 0.0325617 0.625923 +42 166 0.00211836 11.3794 0.0335082 0.757917 +43 170 0.00149999 11.4485 0.0296222 0.874607 +44 174 0.000895422 11.4897 0.0205701 0.955633 +45 178 0.00028968 11.503 0.00741112 0.984827 diff --git a/examples/rdf-adf/spce-rdf.dat.ref b/examples/rdf-adf/spce-rdf.dat.ref index 204e5ffc73c3a85ed45df4e06e7bc2788b8b89e5..7c978e1635a125e40ea0eb2b40fbc0f086e110bc 100644 --- a/examples/rdf-adf/spce-rdf.dat.ref +++ b/examples/rdf-adf/spce-rdf.dat.ref @@ -14,91 +14,91 @@ 10 1.14 0 0 0 0 0 2 11 1.26 0 0 0 0 0 2 12 1.38 0 0 0 0 0 2 -13 1.5 0 0 0.00146316 0.000333333 0.0485606 2.01107 -14 1.62 0 0 3.77986 1.00467 0.691259 2.1948 -15 1.74 0 0 0.087001 1.03133 1.5081 2.6572 -16 1.86 0 0 0.261354 1.12287 1.29225 3.10993 -17 1.98 0 0 0.557712 1.3442 0.791284 3.42407 -18 2.1 0 0 0.890071 1.74153 0.441155 3.62107 -19 2.22 0 0 1.18482 2.3326 0.280275 3.76093 -20 2.34 0 0 1.33539 3.07273 0.203573 3.8738 -21 2.46 0.0296137 0.00906667 1.31236 3.8766 0.199433 3.996 -22 2.58 0.910251 0.3156 1.12596 4.6352 0.252635 4.16627 -23 2.7 2.74616 1.3284 0.92755 5.3196 0.399944 4.46147 -24 2.82 2.69277 2.41173 0.776668 5.94473 0.620912 4.9614 -25 2.94 1.69749 3.154 0.715559 6.57073 0.927784 5.77333 -26 3.06 1.12844 3.68853 0.734337 7.26667 1.28373 6.99033 -27 3.18 0.894502 4.14613 0.785685 8.0708 1.53008 8.55687 -28 3.3 0.830879 4.60387 0.853285 9.01127 1.55205 10.2681 -29 3.42 0.837147 5.0992 0.940998 10.1252 1.42789 11.9589 -30 3.54 0.87264 5.6524 1.02352 11.4233 1.30488 13.6145 -31 3.66 0.890146 6.2556 1.10007 12.9147 1.15043 15.1747 -32 3.78 0.923629 6.9232 1.14816 14.5751 1.05067 16.6945 -33 3.9 0.948076 7.65267 1.1789 16.3898 0.995284 18.2271 -34 4.02 1.02003 8.48653 1.14251 18.2584 0.987649 19.843 -35 4.14 1.05003 9.39693 1.09918 20.1651 0.973183 21.5317 -36 4.26 1.0578 10.368 1.05588 22.1043 0.968154 23.3104 -37 4.38 1.08788 11.4237 1.04202 24.1275 0.95294 25.1612 -38 4.5 1.0991 12.5496 1.02603 26.2302 0.948747 27.1062 -39 4.62 1.08758 13.7239 1.0199 28.4333 0.952182 29.1637 -40 4.74 1.08319 14.9549 1.0085 30.7265 0.958425 31.3437 -41 4.86 1.06718 16.23 1.0021 33.1219 0.966773 33.6555 -42 4.98 1.0236 17.5141 0.983127 35.5894 0.975683 36.1051 -43 5.1 0.979245 18.8025 0.968484 38.1387 0.993353 38.7208 -44 5.22 0.967438 20.136 0.960781 40.7882 1.0117 41.5116 -45 5.34 0.9397 21.4915 0.95327 43.5392 1.02048 44.4575 -46 5.46 0.933775 22.8996 0.957903 46.4292 1.02138 47.5401 -47 5.58 0.905728 24.3261 0.96475 49.4692 1.01134 50.7279 -48 5.7 0.908316 25.8189 0.985709 52.7103 1.00699 54.0401 -49 5.82 0.922062 27.3988 0.992001 56.1108 0.993731 57.4477 -50 5.94 0.933444 29.0648 1.00316 59.6929 0.985977 60.9695 -51 6.06 0.967112 30.8613 1.00148 63.4149 0.975667 64.5968 -52 6.18 0.995762 32.7851 1.00378 67.2946 0.966562 68.3339 -53 6.3 1.01856 34.83 1.01103 71.3556 0.980183 72.2723 -54 6.42 1.02375 36.9644 1.00763 75.5586 0.975791 76.3439 -55 6.54 1.02443 39.1808 1.0048 79.9079 0.988272 80.6231 -56 6.66 1.04424 41.5237 0.994556 84.3723 0.992933 85.0817 -57 6.78 1.02624 43.91 0.993082 88.9922 1.00275 89.7481 -58 6.9 1.05342 46.4469 0.995881 93.7905 1.0039 94.5867 -59 7.02 1.04804 49.0595 1.0028 98.7917 1.0061 99.606 -60 7.14 1.03565 51.7301 0.999035 103.946 1.00976 104.817 -61 7.26 1.01185 54.4279 0.999229 109.276 1.01388 110.227 -62 7.38 1.00714 57.2025 0.997563 114.774 1.02243 115.864 -63 7.5 0.997335 60.0403 1.00429 120.491 1.01948 121.67 -64 7.62 0.98964 62.9469 1.00029 126.369 1.01107 127.613 -65 7.74 0.986472 65.9363 1.01014 132.493 1.0127 133.755 -66 7.86 0.976805 68.9888 1.0082 138.797 1.00837 140.061 -67 7.98 0.980184 72.1461 1.00972 145.304 1.00029 146.51 -68 8.1 0.99097 75.4349 1.00403 151.97 0.999714 153.15 -69 8.22 0.988581 78.8137 1.00883 158.869 1.00011 159.991 -70 8.34 1.0046 82.3483 1.00269 165.927 0.994842 166.996 -71 8.46 0.987279 85.9225 0.997968 173.155 0.990283 174.171 -72 8.58 1.00046 89.648 0.999277 180.6 0.990097 181.55 -73 8.7 1.00036 93.478 0.999683 188.257 0.987047 189.113 -74 8.82 1.00138 97.4184 0.995158 196.091 0.991812 196.923 -75 8.94 1.02075 101.545 0.999836 204.178 0.991287 204.944 -76 9.06 1.00201 105.705 0.99005 212.403 0.996973 213.228 -77 9.18 0.990377 109.927 0.994103 220.881 1.00126 221.77 -78 9.3 1.0021 114.311 0.998366 229.619 0.997051 230.5 -79 9.42 1.00911 118.841 0.996714 238.57 1.00147 239.496 -80 9.54 1.00129 123.45 0.997009 247.752 1.00442 248.751 -81 9.66 0.994425 128.144 0.999099 257.187 1.0036 258.231 -82 9.78 0.99875 132.976 1.00089 266.876 1.00798 267.991 -83 9.9 1.00475 137.958 1.00485 276.842 1.00223 277.935 -84 10.02 1.00821 143.078 1.00531 287.057 1.00199 288.119 -85 10.14 1.00146 148.286 1.00396 297.503 1.00607 298.591 -86 10.26 0.987716 153.546 1.00115 308.168 1.00195 309.269 -87 10.38 0.996668 158.978 0.999956 319.072 0.999207 320.167 -88 10.5 1.00737 164.595 1.00266 330.259 0.999525 331.323 -89 10.62 1.00322 170.319 1.00368 341.714 0.991347 342.642 -90 10.74 1.00197 176.165 1.00151 353.405 1.00118 354.333 -91 10.86 1.01265 182.206 0.997669 365.313 1.00021 366.275 -92 10.98 1.00566 188.339 1.00218 377.54 0.998434 378.46 -93 11.1 1.00615 194.61 0.998681 389.992 1.00219 390.96 -94 11.22 0.989815 200.913 0.994781 402.666 0.996803 403.664 -95 11.34 0.995666 207.389 0.998115 415.655 0.99786 416.654 -96 11.46 0.990077 213.966 0.999458 428.938 1.00053 429.956 -97 11.58 0.992053 220.695 0.997809 442.479 0.994388 443.455 -98 11.7 1.00038 227.622 0.999064 456.319 1.00445 457.374 -99 11.82 0.99774 234.673 1.00106 470.473 0.998027 471.49 -100 11.94 1.00539 241.923 0.99896 484.885 1.00035 485.927 +13 1.5 0 0 0.00175579 0.0004 0.0526561 2.012 +14 1.62 0 0 3.78111 1.00507 0.697028 2.19727 +15 1.74 0 0 0.0891761 1.0324 1.47939 2.65087 +16 1.86 0 0 0.258879 1.12307 1.31357 3.11107 +17 1.98 0 0 0.547465 1.34033 0.778689 3.4202 +18 2.1 0 0 0.913219 1.748 0.445036 3.61893 +19 2.22 0 0 1.17666 2.335 0.280275 3.7588 +20 2.34 0 0 1.32397 3.0688 0.200928 3.8702 +21 2.46 0.0344041 0.0105333 1.298 3.86387 0.19965 3.99253 +22 2.58 0.933215 0.3248 1.14238 4.63353 0.260351 4.168 +23 2.7 2.69772 1.31973 0.918695 5.3114 0.409066 4.46993 +24 2.82 2.69973 2.40587 0.788843 5.94633 0.622485 4.97113 +25 2.94 1.68742 3.14373 0.716931 6.57353 0.921309 5.7774 +26 3.06 1.17854 3.702 0.725122 7.26073 1.28872 6.99913 +27 3.18 0.877821 4.15107 0.783927 8.06307 1.52077 8.55613 +28 3.3 0.823134 4.60453 0.856914 9.00753 1.55623 10.2719 +29 3.42 0.848865 5.1068 0.944321 10.1254 1.42361 11.9577 +30 3.54 0.859179 5.65147 1.02168 11.4212 1.28943 13.5937 +31 3.66 0.902739 6.2632 1.1038 12.9177 1.14738 15.1497 +32 3.78 0.926027 6.93253 1.1595 14.5944 1.0656 16.6912 +33 3.9 0.958993 7.6704 1.17188 16.3983 0.99537 18.2239 +34 4.02 0.998828 8.48693 1.14666 18.2737 0.993965 19.8501 +35 4.14 1.04388 9.392 1.10034 20.1824 0.968649 21.5309 +36 4.26 1.06085 10.3659 1.0577 22.125 0.960389 23.2954 +37 4.38 1.07881 11.4128 1.03302 24.1307 0.96849 25.1764 +38 4.5 1.08582 12.5251 1.01926 26.2195 0.952324 27.1287 +39 4.62 1.10128 13.7141 1.01049 28.4023 0.950238 29.1821 +40 4.74 1.08014 14.9417 1.00533 30.6883 0.95441 31.3529 +41 4.86 1.06986 16.22 1.00062 33.0801 0.95827 33.6443 +42 4.98 1.03848 17.5228 0.984535 35.5512 0.980463 36.106 +43 5.1 0.978536 18.8103 0.979628 38.1299 0.98282 38.6939 +44 5.22 0.971985 20.15 0.961821 40.7822 1.01254 41.4871 +45 5.34 0.94275 21.5099 0.957683 43.5459 1.02253 44.4389 +46 5.46 0.91839 22.8948 0.956334 46.4312 1.01667 47.5073 +47 5.58 0.913178 24.3331 0.97006 49.4879 1.02157 50.7274 +48 5.7 0.917321 25.8407 0.98508 52.7269 1.00299 54.0264 +49 5.82 0.906654 27.3941 0.985116 56.1039 0.993109 57.4319 +50 5.94 0.926646 29.048 1.00072 59.6772 0.984428 60.9482 +51 6.06 0.976372 30.8617 1.00731 63.4209 0.983091 64.6031 +52 6.18 0.988791 32.772 1.00833 67.3182 0.970493 68.3554 +53 6.3 1.01384 34.8075 1.0079 71.3666 0.975255 72.274 +54 6.42 1.02791 36.9505 1.00939 75.5769 0.983508 76.3777 +55 6.54 1.03645 39.1929 1.00148 79.9119 0.990828 80.668 +56 6.66 1.04864 41.5457 0.998046 84.3919 0.993913 85.131 +57 6.78 1.03771 43.9587 0.997997 89.0347 0.998581 89.778 +58 6.9 1.04218 46.4685 0.993391 93.821 1.00659 94.6295 +59 7.02 1.05285 49.0931 1.00509 98.8336 1.01027 99.6697 +60 7.14 1.02748 51.7427 0.998338 103.984 1.01201 104.893 +61 7.26 1.0231 54.4704 0.998866 109.312 1.0124 110.295 +62 7.38 1.01372 57.2632 1.00397 114.846 1.0199 115.918 +63 7.5 0.988947 60.0771 1.00531 120.569 1.02265 121.741 +64 7.62 0.980062 62.9556 1.00466 126.472 1.01237 127.692 +65 7.74 0.989464 65.954 1.00649 132.574 1.00737 133.802 +66 7.86 0.989093 69.0449 1.00774 138.875 1.00819 140.107 +67 7.98 0.98097 72.2048 1.00692 145.364 0.999231 146.549 +68 8.1 0.977431 75.4487 1.00046 152.007 1.00085 153.196 +69 8.22 0.985577 78.8172 1.00522 158.88 0.995709 160.007 +70 8.34 0.992739 82.31 1.00494 165.954 0.989474 166.974 +71 8.46 0.991994 85.9013 0.997194 173.177 0.993918 174.176 +72 8.58 1.00368 89.6388 0.998087 180.612 0.989104 181.547 +73 8.7 1.0116 93.5119 0.998012 188.257 0.990205 189.134 +74 8.82 1.00751 97.4764 0.991686 196.064 0.989992 196.931 +75 8.94 1.00977 101.559 1.00219 204.17 0.994295 204.976 +76 9.06 0.999123 105.707 0.994424 212.431 0.997422 213.264 +77 9.18 0.998916 109.965 0.994158 220.909 0.999422 221.79 +78 9.3 0.994577 114.316 0.996797 229.634 1.00194 230.563 +79 9.42 1.00825 118.842 0.999476 238.609 0.999165 239.538 +80 9.54 0.998167 123.437 1.0022 247.84 1.00643 248.811 +81 9.66 0.997363 128.145 0.999346 257.277 1.00494 258.304 +82 9.78 1.0017 132.991 0.998169 266.939 1.00407 268.026 +83 9.9 1.00266 137.962 0.999727 276.855 1.00037 277.952 +84 10.02 0.997976 143.03 1.00404 287.057 1.00406 288.157 +85 10.14 0.999388 148.228 1.00641 297.529 1.00094 298.576 +86 10.26 0.999911 153.552 1.00311 308.215 0.999732 309.229 +87 10.38 1.00403 159.024 0.997204 319.088 0.999567 320.132 +88 10.5 1.00586 164.634 1.00433 330.294 0.997524 331.265 +89 10.62 1.00479 170.366 1.00278 341.739 0.999381 342.676 +90 10.74 1.0057 176.234 1.00313 353.449 0.999143 354.343 +91 10.86 0.99951 182.197 1.00108 365.397 1.00255 366.313 +92 10.98 1.004 188.319 1.00128 377.613 0.998276 378.496 +93 11.1 1.0075 194.599 0.996323 390.036 1.00332 391.011 +94 11.22 0.998232 200.955 0.997973 402.75 1.00385 403.804 +95 11.34 0.99788 207.446 0.996466 415.718 1.00156 416.842 +96 11.46 0.994593 214.053 0.999307 428.999 0.999586 430.132 +97 11.58 0.998619 220.827 0.999303 442.56 0.998194 443.682 +98 11.7 0.993817 227.708 0.99877 456.397 0.9981 457.514 +99 11.82 1.00212 234.79 1.00325 470.581 0.994609 471.581 +100 11.94 0.999696 241.999 0.999589 485.003 0.998572 485.993 diff --git a/examples/rigid/log.20Apr18.rigid.poems.g++.1 b/examples/rigid/log.20Apr18.rigid.poems.g++.1 deleted file mode 100644 index 0cba72a2dd681d8b47f54984e93b6e8b280bbcd3..0000000000000000000000000000000000000000 --- a/examples/rigid/log.20Apr18.rigid.poems.g++.1 +++ /dev/null @@ -1,338 +0,0 @@ -LAMMPS (20 Apr 2018) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.292 | 3.292 | 3.292 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384277 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699146 - 1200 21815.003 45.317414 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064078 - 1300 20780.781 217.36506 0 3680.8286 6.0538615 - 1350 20558.971 254.36482 0 3680.8601 -3.6773954 - 1400 21485.029 99.812918 0 3680.6511 -16.185473 - 1450 21771.107 52.159607 0 3680.6775 -2.4756675 - 1500 21520.948 93.503927 0 3680.3286 2.1023577 - 1550 21351.418 121.68138 0 3680.2511 5.515995 - 1600 20778.805 216.92177 0 3680.0559 15.089187 - 1650 21477.638 100.21836 0 3679.8247 -1.1045739 - 1700 18501.339 596.47922 0 3680.0357 -15.679682 - 1750 18563.642 587.3479 0 3681.2882 33.532211 - 1800 19110.186 494.82336 0 3679.8543 18.024046 - 1850 21364.191 119.23543 0 3679.9339 2.5291075 - 1900 20146.627 322.14849 0 3679.9197 5.7313175 - 1950 20692.671 231.25345 0 3680.0319 4.297772 - 2000 20943.905 189.11218 0 3679.7629 -22.64509 - 2050 19668.055 401.83025 0 3679.8394 3.6251438 - 2100 20280.434 299.76289 0 3679.8353 7.4807805 - 2150 19181.835 483.52621 0 3680.4987 22.62081 - 2200 21300.18 130.7021 0 3680.7322 4.710193 - 2250 20486.914 266.64414 0 3681.1299 -8.6458025 - 2300 18653.082 572.25481 0 3681.1017 -5.2636982 - 2350 21513.563 95.608298 0 3681.2021 -9.3624751 - 2400 21466.205 103.57569 0 3681.2765 -29.559707 - 2450 20100.204 332.25468 0 3682.2886 35.739592 - 2500 20764.513 221.64794 0 3682.4001 -12.46688 - 2550 20436.771 276.13128 0 3682.2598 -22.419404 - 2600 21466.252 104.57185 0 3682.2806 -10.080362 - 2650 20817.269 212.81674 0 3682.3615 5.1374497 - 2700 18565.157 588.46125 0 3682.6541 22.283866 - 2750 20780.743 218.76366 0 3682.2208 -8.0046411 - 2800 21032.22 176.82368 0 3682.1936 -7.078895 - 2850 16817.729 879.49153 0 3682.4464 33.140849 - 2900 19309.511 463.89319 0 3682.145 7.9225025 - 2950 20544.978 257.86831 0 3682.0314 2.0523059 - 3000 20616.438 246.0975 0 3682.1706 -0.2824889 - 3050 18648.596 574.37266 0 3682.4721 -5.8677065 - 3100 19147.135 490.76826 0 3681.9574 -1.9922835 - 3150 18568.022 587.36965 0 3682.0399 14.694505 - 3200 19720.841 395.38315 0 3682.1899 5.9162402 - 3250 19008.557 514.50687 0 3682.5998 -3.4702895 - 3300 21708.937 64.231264 0 3682.3874 -5.4808611 - 3350 20548.477 257.62974 0 3682.3759 9.7818301 - 3400 20508.84 264.0153 0 3682.1553 -12.578182 - 3450 18736.579 559.11222 0 3681.8754 21.920437 - 3500 21444.82 107.82706 0 3681.9638 0.093050651 - 3550 20439.241 275.31015 0 3681.8503 -3.0785302 - 3600 21547.1 90.778361 0 3681.9617 -5.9189729 - 3650 15623.305 1079.996 0 3683.8802 36.064752 - 3700 19912.452 363.09483 0 3681.8368 5.4802367 - 3750 21289.7 133.2258 0 3681.5091 -10.884642 - 3800 20214.875 312.09245 0 3681.2382 8.6419893 - 3850 19853.031 372.13835 0 3680.9769 2.6229234 - 3900 17863.409 703.8716 0 3681.1064 -1.4250404 - 3950 19926.351 359.87227 0 3680.9307 -14.60997 - 4000 17595.665 747.85423 0 3680.4651 24.228859 - 4050 18408.194 611.80934 0 3679.8416 4.4236034 - 4100 17506.503 762.1286 0 3679.8792 5.0526379 - 4150 18479.134 600.76034 0 3680.6159 -6.6523095 - 4200 18475.322 601.95797 0 3681.1783 1.3292995 - 4250 18301.378 630.34119 0 3680.5709 2.5387332 - 4300 19384.541 449.98455 0 3680.7414 5.8750989 - 4350 18717.888 561.31715 0 3680.9651 3.7948584 - 4400 18893.773 532.20993 0 3681.172 10.963539 - 4450 20269.613 302.15984 0 3680.4286 -10.145642 - 4500 19151.762 489.32407 0 3681.2845 21.695364 - 4550 19914.708 361.54065 0 3680.6587 -4.2298372 - 4600 21153.44 154.99598 0 3680.5693 2.3172078 - 4650 21021.611 176.81454 0 3680.4164 1.9128023 - 4700 21707.966 62.767734 0 3680.762 -5.2080189 - 4750 16517.674 927.53839 0 3680.484 17.329608 - 4800 21654.604 71.574174 0 3680.6749 -6.0650166 - 4850 18135.978 657.28622 0 3679.9493 5.4803307 - 4900 20389.048 282.49215 0 3680.6668 -2.8570431 - 4950 17159.074 820.81472 0 3680.6604 31.273877 - 5000 20788.159 215.88415 0 3680.5773 4.6345196 - 5050 21366.767 119.68693 0 3680.8148 -9.9482889 - 5100 20668.21 236.17655 0 3680.8782 3.8118334 - 5150 20468.573 269.83696 0 3681.2657 -26.625943 - 5200 19493.142 432.49135 0 3681.3483 -7.6677112 - 5250 19626.594 410.09767 0 3681.1967 7.3622341 - 5300 20771.914 219.12484 0 3681.1105 -7.0871793 - 5350 21152.459 155.26401 0 3680.6738 5.9030557 - 5400 21376.189 117.91075 0 3680.6088 -1.2004513 - 5450 21455.06 105.15166 0 3680.995 -9.1675471 - 5500 21227.896 143.35739 0 3681.3401 -6.646305 - 5550 21149.831 156.61404 0 3681.5858 -12.953136 - 5600 21364.198 120.94695 0 3681.6466 1.0372254 - 5650 20219.777 311.34588 0 3681.3088 6.5026316 - 5700 21163.024 154.3001 0 3681.4708 -0.47587262 - 5750 19583.077 418.40745 0 3682.2535 24.609517 - 5800 18801.324 548.79742 0 3682.3515 -12.082631 - 5850 20875.4 203.07604 0 3682.3093 -8.1191161 - 5900 20737.053 226.2734 0 3682.4489 -7.6845943 - 5950 21260.028 139.21888 0 3682.5568 -2.2977046 - 6000 19823.84 378.71803 0 3682.6914 -1.1163373 - 6050 20487.214 268.03474 0 3682.5704 4.313979 - 6100 17853.211 707.10918 0 3682.6443 16.762322 - 6150 21322.705 129.06 0 3682.8441 2.7500936 - 6200 21609.008 81.580972 0 3683.0823 0.37062555 - 6250 20364.115 289.30707 0 3683.3262 13.176034 - 6300 20201.9 316.16558 0 3683.149 -1.6318339 - 6350 21151.879 157.75018 0 3683.0634 -23.337621 - 6400 21453.129 107.45563 0 3682.9772 -0.60776225 - 6450 21105.382 165.1926 0 3682.7562 4.244932 - 6500 20746.748 224.6945 0 3682.4859 0.2929158 - 6550 20913.725 197.29847 0 3682.9194 -15.792862 - 6600 17956.374 690.52623 0 3683.2552 15.445255 - 6650 20270.609 303.60078 0 3682.0357 -0.26503277 - 6700 21442.931 109.08904 0 3682.9109 -2.8409166 - 6750 20907.994 198.30695 0 3682.9726 0.91664072 - 6800 20431.208 277.98326 0 3683.1845 -1.8537161 - 6850 20312.052 297.88656 0 3683.2285 3.1028547 - 6900 19458.401 439.97157 0 3683.0385 -4.1856293 - 6950 20507.759 264.99217 0 3682.952 -1.4597973 - 7000 20782.356 219.47456 0 3683.2006 -7.1967021 - 7050 20560.324 256.07109 0 3682.7917 -10.720013 - 7100 21652.145 74.086415 0 3682.7772 -0.61455054 - 7150 20134.823 326.40272 0 3682.2065 11.689827 - 7200 20778.071 219.16459 0 3682.1765 -1.796567 - 7250 20153.065 323.13721 0 3681.9814 -0.1215538 - 7300 19524.938 427.99711 0 3682.1534 -3.1139903 - 7350 20554.595 256.63855 0 3682.4044 10.023083 - 7400 18778.53 552.29852 0 3682.0534 -1.7145222 - 7450 18972.509 520.15393 0 3682.2388 1.4489874 - 7500 17680.668 736.20139 0 3682.9794 15.096954 - 7550 19070.785 504.65403 0 3683.1182 2.2707533 - 7600 20805.541 214.54957 0 3682.1398 -3.4306308 - 7650 18473.262 604.25322 0 3683.1301 2.2083367 - 7700 19294.016 466.99211 0 3682.6615 2.2666382 - 7750 20995.664 183.47108 0 3682.7484 -13.935938 - 7800 21042.433 175.06619 0 3682.1384 0.49855811 - 7850 19343.054 459.21955 0 3683.0618 7.9049312 - 7900 18382.898 619.01969 0 3682.8361 1.7996366 - 7950 16092.435 1000.6563 0 3682.7287 29.993154 - 8000 17551.635 757.47719 0 3682.7498 8.1753011 - 8050 20309.875 298.25877 0 3683.2379 -1.9545317 - 8100 21746.174 59.002125 0 3683.3645 -2.6980678 - 8150 21478.427 103.44202 0 3683.1799 -10.930392 - 8200 20986.729 185.46995 0 3683.2581 -14.298403 - 8250 20744.064 225.47546 0 3682.8194 -6.4982356 - 8300 19887.982 368.35069 0 3683.0143 1.5899179 - 8350 21871.414 37.899202 0 3683.1348 -2.0554107 - 8400 20002.858 348.98887 0 3682.7985 8.2963084 - 8450 21553.861 90.985193 0 3683.2953 2.8575186 - 8500 21605.143 82.347635 0 3683.2048 -4.711565 - 8550 20151.76 324.4703 0 3683.097 -8.5109459 - 8600 20564.158 255.77814 0 3683.1378 -1.3815408 - 8650 19316.602 463.61706 0 3683.0507 -2.6895635 - 8700 18157.859 656.69518 0 3683.0051 19.428927 - 8750 18752.43 557.67555 0 3683.0805 1.9765973 - 8800 20903.812 199.07408 0 3683.0428 1.9011523 - 8850 20132.963 327.56826 0 3683.0621 3.0389961 - 8900 21667.171 71.80023 0 3682.9954 -2.0042246 - 8950 20346.973 292.00907 0 3683.1712 7.5582361 - 9000 17889.448 695.59406 0 3677.1688 7.5315391 - 9050 19446.144 441.90609 0 3682.9302 5.9819228 - 9100 20384.34 285.05862 0 3682.4486 9.8610378 - 9150 20023.515 344.98587 0 3682.2384 -0.40175043 - 9200 17786.795 718.76166 0 3683.2275 10.984317 - 9250 20843.023 208.42263 0 3682.2597 -7.4709344 - 9300 21670.622 70.503925 0 3682.2742 -6.2303366 - 9350 20642.313 241.21277 0 3681.5983 4.7423898 - 9400 19228.566 476.44753 0 3681.2085 10.836639 - 9450 21215.705 146.40003 0 3682.3509 -9.091421 - 9500 21543.685 91.725901 0 3682.3401 -1.0608492 - 9550 20143.22 324.98532 0 3682.1887 -5.995164 - 9600 21234.294 142.96512 0 3682.0142 0.004838125 - 9650 21025.207 177.8801 0 3682.0813 -5.4857701 - 9700 20638.235 242.46577 0 3682.1716 -1.6014085 - 9750 18374.191 620.54322 0 3682.9084 13.864712 - 9800 19730.262 393.89083 0 3682.2679 5.7601754 - 9850 21547.855 91.283379 0 3682.5926 2.1989329 - 9900 20959.935 189.28821 0 3682.6108 2.1174676 - 9950 21191.026 150.79441 0 3682.6321 8.3829825 - 10000 20776.574 220.03769 0 3682.8 -1.8404787 -Loop time of 3.0852 on 1 procs for 10000 steps with 81 atoms - -Performance: 28004.636 tau/day, 3241.277 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.17336 | 0.17336 | 0.17336 | 0.0 | 5.62 -Neigh | 0.1094 | 0.1094 | 0.1094 | 0.0 | 3.55 -Comm | 0.010163 | 0.010163 | 0.010163 | 0.0 | 0.33 -Output | 0.0030687 | 0.0030687 | 0.0030687 | 0.0 | 0.10 -Modify | 2.7782 | 2.7782 | 2.7782 | 0.0 | 90.05 -Other | | 0.01105 | | | 0.36 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 82 ave 82 max 82 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 887 ave 887 max 887 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 887 -Ave neighs/atom = 10.9506 -Neighbor list builds = 992 -Dangerous builds = 939 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/rigid/log.20Apr18.rigid.poems.g++.4 b/examples/rigid/log.20Apr18.rigid.poems.g++.4 deleted file mode 100644 index e2fb6b65b6602bd72ac74b5d0719836f459cd25d..0000000000000000000000000000000000000000 --- a/examples/rigid/log.20Apr18.rigid.poems.g++.4 +++ /dev/null @@ -1,338 +0,0 @@ -LAMMPS (20 Apr 2018) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 36 45 -10 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 -1 clusters, 9 bodies, 8 joints, 81 atoms - -# 2 chains of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 37 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 -#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.263 | 3.357 | 3.638 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 217.7783 3430.3907 0 3466.6871 -2.7403788 - 50 13679.637 1404.2468 0 3684.1863 12.446066 - 100 16777.225 888.87665 0 3685.0808 -31.828677 - 150 19595.365 418.45042 0 3684.3446 40.709078 - 200 18524.188 596.47273 0 3683.8375 -0.8159371 - 250 21015.789 180.96521 0 3683.5967 -10.042469 - 300 20785.513 219.25314 0 3683.5053 2.6452719 - 350 21072.46 171.2554 0 3683.3321 7.0609024 - 400 19956.414 356.36381 0 3682.4328 19.320259 - 450 20724.42 227.73284 0 3681.8028 8.1259249 - 500 20152.578 322.71466 0 3681.4777 5.4929878 - 550 20017.022 345.29701 0 3681.4673 5.4661666 - 600 17897.743 698.72196 0 3681.6791 3.2854742 - 650 17297.758 796.60256 0 3679.5623 15.191113 - 700 18581.934 584.29715 0 3681.2861 5.1588289 - 750 21774.158 52.821062 0 3681.8474 -10.775664 - 800 21604.055 81.188546 0 3681.8644 -3.2045743 - 850 17821.483 711.53827 0 3681.7854 7.4384277 - 900 21033.292 175.98127 0 3681.5299 -16.345167 - 950 20968.166 186.59847 0 3681.2929 -2.330456 - 1000 20490.66 266.19375 0 3681.3037 11.787983 - 1050 20222.396 310.94072 0 3681.34 -8.3459539 - 1100 21321.687 127.61533 0 3681.2299 -1.2184717 - 1150 20849.582 206.01695 0 3680.9472 -0.86699147 - 1200 21815.003 45.317414 0 3681.1512 1.5988314 - 1250 18655.437 572.41453 0 3681.654 10.064078 - 1300 20780.781 217.36506 0 3680.8286 6.0538614 - 1350 20558.971 254.36483 0 3680.8601 -3.6773951 - 1400 21485.029 99.812917 0 3680.6511 -16.185473 - 1450 21771.107 52.15961 0 3680.6775 -2.4756673 - 1500 21520.948 93.503926 0 3680.3286 2.1023576 - 1550 21351.418 121.68137 0 3680.2511 5.5159947 - 1600 20778.805 216.92177 0 3680.0559 15.089188 - 1650 21477.638 100.21836 0 3679.8247 -1.1045741 - 1700 18501.339 596.4792 0 3680.0357 -15.679682 - 1750 18563.642 587.34785 0 3681.2882 33.53221 - 1800 19110.185 494.82342 0 3679.8543 18.024046 - 1850 21364.191 119.23548 0 3679.9339 2.5291079 - 1900 20146.626 322.14873 0 3679.9197 5.7313282 - 1950 20692.672 231.2533 0 3680.0319 4.2977759 - 2000 20943.904 189.11231 0 3679.7629 -22.645089 - 2050 19668.052 401.83077 0 3679.8394 3.6251598 - 2100 20280.434 299.76292 0 3679.8353 7.4807838 - 2150 19181.841 483.52513 0 3680.4987 22.620829 - 2200 21300.185 130.70136 0 3680.7321 4.7101928 - 2250 20486.897 266.64698 0 3681.1299 -8.6459184 - 2300 18653.018 572.26538 0 3681.1017 -5.2635489 - 2350 21513.576 95.606125 0 3681.202 -9.3627078 - 2400 21466.185 103.579 0 3681.2764 -29.55912 - 2450 20100.274 332.24291 0 3682.2886 35.736349 - 2500 20764.562 221.63964 0 3682.4 -12.465656 - 2550 20437.187 276.06174 0 3682.2596 -22.421308 - 2600 21466.269 104.56898 0 3682.2805 -10.080867 - 2650 20819.865 212.38395 0 3682.3615 5.1305357 - 2700 18565.57 588.39438 0 3682.656 22.28768 - 2750 20789.153 217.36229 0 3682.2211 -8.051962 - 2800 21045.639 174.58656 0 3682.193 -7.0803377 - 2850 16845.227 874.90505 0 3682.4429 32.992098 - 2900 19319.232 462.27119 0 3682.1432 7.9276373 - 2950 20558.495 255.61185 0 3682.0277 1.9151653 - 3000 20615.868 246.18886 0 3682.1668 -0.016805532 - 3050 18695.136 566.5914 0 3682.4474 -7.3528355 - 3100 19381.554 451.57712 0 3681.8361 -2.0887636 - 3150 19080.633 502.00742 0 3682.1129 5.2518182 - 3200 20969.083 187.13559 0 3681.9828 12.156446 - 3250 20474.81 269.6876 0 3682.156 1.4067779 - 3300 18836.313 542.79266 0 3682.1781 -9.1497216 - 3350 21397.694 116.27473 0 3682.557 -6.4412585 - 3400 20886.812 201.52507 0 3682.6604 6.3038335 - 3450 21604.639 81.93055 0 3682.7038 2.3769444 - 3500 20847.621 207.85705 0 3682.4605 -2.758021 - 3550 20627.979 244.69999 0 3682.6964 -0.33497747 - 3600 19265.519 471.27582 0 3682.1956 2.3506222 - 3650 20351.848 290.65727 0 3682.6319 3.5445062 - 3700 18507.473 597.72931 0 3682.3082 -21.283074 - 3750 20344.017 291.60622 0 3682.2757 6.5366987 - 3800 20672.372 237.18966 0 3682.585 6.7310703 - 3850 21366.943 122.07461 0 3683.2318 -3.5870721 - 3900 20890.294 201.69901 0 3683.4147 -9.5644117 - 3950 20684.181 235.91733 0 3683.2809 -4.8913079 - 4000 21499.086 100.67563 0 3683.8566 1.1969651 - 4050 18549.152 590.04529 0 3681.5707 -9.1914883 - 4100 18436.457 604.2601 0 3677.003 3.6486137 - 4150 19332.655 462.03124 0 3684.1404 -11.280758 - 4200 21199.837 150.66602 0 3683.9722 0.14505208 - 4250 19088.228 501.77395 0 3683.1453 1.6869973 - 4300 16617.942 913.86736 0 3683.5244 9.1792322 - 4350 19765.761 388.52744 0 3682.821 -4.1982973 - 4400 20181.964 320.06096 0 3683.7216 5.3685715 - 4450 20132.04 328.29106 0 3683.631 6.3340995 - 4500 21026.359 179.13858 0 3683.5317 -15.365253 - 4550 19273.765 471.36221 0 3683.6564 -0.71397595 - 4600 20064.71 339.29348 0 3683.4117 -4.8121056 - 4650 19821.01 380.27685 0 3683.7784 11.857115 - 4700 18724.367 563.42963 0 3684.1575 13.250333 - 4750 20467.467 273.2046 0 3684.449 -1.8076823 - 4800 19630.315 412.48507 0 3684.2042 -9.0412254 - 4850 19483.424 437.0206 0 3684.258 11.22465 - 4900 18504.179 600.28485 0 3684.3146 -5.2345686 - 4950 21436.13 111.62139 0 3684.3098 -5.8197915 - 5000 18022.817 680.57727 0 3684.38 19.238942 - 5050 20750.212 226.15635 0 3684.525 -0.73974419 - 5100 20569.533 255.21358 0 3683.4691 -18.332775 - 5150 21447.046 109.3048 0 3683.8124 -2.5745966 - 5200 18985.753 519.77191 0 3684.0641 9.7821968 - 5250 21334.568 128.16597 0 3683.9273 -0.61310451 - 5300 18836.476 544.54018 0 3683.9528 -17.979429 - 5350 18574.391 587.20088 0 3682.9327 40.990206 - 5400 21003.047 183.40176 0 3683.9096 6.1115776 - 5450 20693.875 234.62783 0 3683.607 5.4472209 - 5500 17673.479 738.99306 0 3684.5729 -28.621738 - 5550 19265.837 472.34663 0 3683.3195 -6.609151 - 5600 20800.947 217.12409 0 3683.9486 2.6477049 - 5650 21746.371 59.453265 0 3683.8485 1.5272163 - 5700 20448.97 275.57425 0 3683.736 -7.9864104 - 5750 19776.152 387.64417 0 3683.6695 -16.604848 - 5800 15779.293 1055.4995 0 3685.3817 20.365883 - 5850 21008.009 182.52093 0 3683.8557 -6.6727217 - 5900 21566.123 89.588216 0 3683.9421 -7.8944316 - 5950 21591.695 85.284975 0 3683.9009 -2.4895203 - 6000 17737.17 726.79112 0 3682.9861 1.5643841 - 6050 16648.524 907.73295 0 3682.487 3.0853478 - 6100 19917.439 363.6324 0 3683.2056 4.358303 - 6150 21767.004 56.152017 0 3683.986 -8.8722559 - 6200 17654.098 742.15421 0 3684.5039 9.7673482 - 6250 20125.754 329.65218 0 3683.9445 5.5050658 - 6300 20160.047 323.44453 0 3683.4524 4.852504 - 6350 20509.459 264.29515 0 3682.5383 2.5335834 - 6400 17199.686 817.09171 0 3683.7061 8.3428304 - 6450 18748.366 558.82243 0 3683.5501 0.23782614 - 6500 19133.519 494.28383 0 3683.2037 8.1586096 - 6550 20311.228 297.30741 0 3682.5122 -1.7015056 - 6600 18879.49 536.62652 0 3683.2082 5.0874769 - 6650 18189.35 651.42447 0 3682.9828 -15.223564 - 6700 19925.861 361.90598 0 3682.8828 0.26811015 - 6750 19420.312 445.30915 0 3682.0278 5.5725626 - 6800 19925.024 361.87412 0 3682.7114 -3.9763013 - 6850 16196.938 985.7242 0 3685.2138 2.8265047 - 6900 19779.752 386.51634 0 3683.1416 16.798629 - 6950 21043.144 176.83133 0 3684.0221 -4.193188 - 7000 18555.362 589.47043 0 3682.0307 14.516315 - 7050 21225.883 147.54974 0 3685.1969 -13.466586 - 7100 21234.667 145.92615 0 3685.0373 -5.1951121 - 7150 21483.472 104.62556 0 3685.2042 -5.6904048 - 7200 21014.278 182.97687 0 3685.3566 1.044649 - 7250 18588.789 587.96259 0 3686.094 22.707132 - 7300 20202.932 318.14401 0 3685.2994 -10.795766 - 7350 18304.22 634.7344 0 3685.4377 -1.6801482 - 7400 20967.579 190.67822 0 3685.2747 -0.94800692 - 7450 20991.588 186.07163 0 3684.6696 -1.411476 - 7500 19056.583 507.18197 0 3683.2791 3.2026014 - 7550 18542.455 594.92944 0 3685.3386 -27.908724 - 7600 19895.73 367.08589 0 3683.0409 4.1334366 - 7650 20384.942 285.88041 0 3683.3707 -7.515362 - 7700 20683.189 235.46294 0 3682.6611 10.876437 - 7750 20729.325 228.204 0 3683.0915 3.8844308 - 7800 21667.475 71.752748 0 3682.9985 -15.457992 - 7850 19043.652 508.96807 0 3682.9101 -5.8335792 - 7900 21079.827 169.61123 0 3682.9158 -1.3216223 - 7950 20713.266 230.43917 0 3682.6502 -0.20026535 - 8000 20606.41 248.06357 0 3682.4652 4.2844844 - 8050 20284.503 302.0469 0 3682.7973 6.3402329 - 8100 21859.537 39.514865 0 3682.7711 -13.302141 - 8150 18495.181 600.26329 0 3682.7934 9.9318242 - 8200 21458.549 105.63828 0 3682.0631 -7.7419285 - 8250 18704.511 564.30958 0 3681.728 14.680489 - 8300 20689.366 233.57049 0 3681.7982 2.3067527 - 8350 20692.974 232.67005 0 3681.499 4.2743386 - 8400 20240.086 307.5395 0 3680.8872 1.9694217 - 8450 19075.969 501.34689 0 3680.6751 11.056078 - 8500 21456.727 103.36067 0 3679.4818 -3.4512371 - 8550 20393.16 279.84781 0 3678.7078 6.3282998 - 8600 20898.88 195.43751 0 3678.5842 -14.393947 - 8650 20297.482 295.3169 0 3678.2306 -0.96829147 - 8700 21079.56 164.72934 0 3677.9893 -8.339122 - 8750 21142.519 154.18527 0 3677.9384 -4.6169442 - 8800 20143.871 320.23161 0 3677.5435 6.5710426 - 8850 21030.065 172.88831 0 3677.8992 1.3973883 - 8900 19814.648 375.22097 0 3677.6624 2.6996208 - 8950 17392.382 778.87517 0 3677.6055 11.963975 - 9000 19209.163 476.44659 0 3677.9738 8.7050034 - 9050 20143.824 320.17051 0 3677.4745 -5.8044332 - 9100 21400.78 110.99404 0 3677.7908 -3.0027429 - 9150 21834.471 38.970732 0 3678.0493 -2.5838117 - 9200 21344.715 120.55831 0 3678.0108 4.8187829 - 9250 20998.277 178.31959 0 3678.0324 -1.2009012 - 9300 21141.788 154.4658 0 3678.0971 -21.693564 - 9350 21439.398 105.00432 0 3678.2374 -16.113694 - 9400 21296.282 128.83877 0 3678.2191 -2.9990284 - 9450 19050.623 503.10319 0 3678.207 15.622525 - 9500 20845.847 203.77117 0 3678.079 -1.7504827 - 9550 18808.956 543.38757 0 3678.2135 -2.6611868 - 9600 20612.559 242.57373 0 3678.0002 -0.1650541 - 9650 20522.637 257.28926 0 3677.7288 6.8876074 - 9700 20970.074 182.75754 0 3677.7699 -4.5350279 - 9750 18297.505 625.06808 0 3674.6522 32.429153 - 9800 21042.472 170.78969 0 3677.8684 5.4901963 - 9850 20444.092 270.84839 0 3678.197 6.9444494 - 9900 21597.787 78.901871 0 3678.533 2.3445932 - 9950 18376.854 616.35469 0 3679.1636 -8.55063 - 10000 21490.054 97.234379 0 3678.9101 -0.36115606 -Loop time of 3.38095 on 4 procs for 10000 steps with 81 atoms - -Performance: 25554.943 tau/day, 2957.748 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.015775 | 0.043664 | 0.1024 | 16.8 | 1.29 -Neigh | 0.012822 | 0.029038 | 0.061576 | 11.5 | 0.86 -Comm | 0.18256 | 0.2516 | 0.30898 | 10.5 | 7.44 -Output | 0.0063725 | 0.0069898 | 0.0081069 | 0.8 | 0.21 -Modify | 2.9608 | 3.0171 | 3.0947 | 2.8 | 89.24 -Other | | 0.03255 | | | 0.96 - -Nlocal: 20.25 ave 81 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 45.5 ave 82 max 12 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 218.75 ave 875 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 875 -Ave neighs/atom = 10.8025 -Neighbor list builds = 993 -Dangerous builds = 945 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/rigid/log.20Apr18.rigid.poems2.g++.1 b/examples/rigid/log.20Apr18.rigid.poems2.g++.1 deleted file mode 100644 index 9062b78def3407178b062603c2a74207cac6e611..0000000000000000000000000000000000000000 --- a/examples/rigid/log.20Apr18.rigid.poems2.g++.1 +++ /dev/null @@ -1,342 +0,0 @@ -LAMMPS (20 Apr 2018) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems2 - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 -WARNING: More than one fix poems (../fix_poems.cpp:363) -WARNING: More than one fix poems (../fix_poems.cpp:363) -WARNING: One or more atoms are time integrated more than once (../modify.cpp:279) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.854 | 3.854 | 3.854 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444671 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47585 0 3765.6103 -17.92346 - 1500 19223.688 204.15177 0 3764.0939 -1.6134528 - 1550 18147.996 404.12677 0 3764.8668 8.4194783 - 1600 18615.043 317.42469 0 3764.6548 -2.3288917 - 1650 20120.654 38.887903 0 3764.935 -8.7620301 - 1700 19450.907 162.98262 0 3765.0025 2.3254748 - 1750 19374.631 177.37975 0 3765.2744 8.9328771 - 1800 19424.404 167.93963 0 3765.0514 0.081227378 - 1850 17936.203 442.85082 0 3764.3699 6.6011902 - 1900 19982.595 64.406292 0 3764.8868 -2.95296 - 1950 16215.781 761.92636 0 3764.8487 13.995056 - 2000 18584.444 322.1163 0 3763.6801 7.1653369 - 2050 20107.965 41.025841 0 3764.723 -0.31088772 - 2100 20002.324 60.594786 0 3764.7288 -6.7919989 - 2150 16949.875 626.57523 0 3765.4409 3.50855 - 2200 20010.954 58.808121 0 3764.5403 -10.862112 - 2250 18982.734 247.00818 0 3762.3293 -0.53817452 - 2300 18401.254 354.88774 0 3762.5274 1.0921595 - 2350 19390.545 172.93755 0 3763.7793 -3.3523777 - 2400 16080.137 786.51156 0 3764.3147 -16.202632 - 2450 18870.17 268.79443 0 3763.2704 11.201845 - 2500 19688.736 117.49945 0 3763.5616 4.3786781 - 2550 18869.811 268.97474 0 3763.3842 -5.6659314 - 2600 17021.088 611.38597 0 3763.4393 6.3051835 - 2650 18743.998 292.7827 0 3763.8934 2.4233167 - 2700 19745.629 106.63088 0 3763.2289 -0.34816161 - 2750 19527.584 147.21131 0 3763.4306 -1.6219417 - 2800 18195.354 392.99533 0 3762.5053 24.376674 - 2850 18550.094 327.77867 0 3762.9812 4.2654596 - 2900 20174.105 27.269108 0 3763.2144 1.7109311 - 2950 17744.679 476.70478 0 3762.7564 0.46336417 - 3000 19161.715 214.56545 0 3763.0311 2.3774967 - 3050 18357.87 363.54089 0 3763.1465 7.5885138 - 3100 18851.02 272.19735 0 3763.1269 8.0560784 - 3150 19586.208 136.32381 0 3763.3995 -10.118566 - 3200 19300.444 189.2076 0 3763.3639 -12.590066 - 3250 18680.955 303.88073 0 3763.3168 -1.0138975 - 3300 18444.612 347.49752 0 3763.1664 8.9271155 - 3350 19006.554 243.54359 0 3763.2757 4.7398999 - 3400 17842.797 459.11352 0 3763.3351 28.63048 - 3450 19801.317 96.103613 0 3763.0141 4.0933253 - 3500 18599.338 318.61343 0 3762.9353 6.3657111 - 3550 19737.266 107.84071 0 3762.89 1.3861757 - 3600 19002.648 244.0525 0 3763.0613 8.7615304 - 3650 19154.418 215.94396 0 3763.0584 -2.6243193 - 3700 19036.117 237.84014 0 3763.047 -5.6841944 - 3750 20045.863 50.759281 0 3762.9562 -2.1930939 - 3800 19331.877 182.69303 0 3762.6703 0.57474959 - 3850 18193.947 393.70074 0 3762.9502 -4.1144639 - 3900 19675.638 119.2295 0 3762.8663 0.46172332 - 3950 19506.743 150.36614 0 3762.7259 5.8020668 - 4000 17985.008 431.80897 0 3762.366 10.755615 - 4050 19947.208 68.962683 0 3762.8902 -2.0041629 - 4100 19936.06 70.997196 0 3762.8602 -6.6295574 - 4150 19011.006 242.10402 0 3762.6608 -12.682711 - 4200 18108.183 409.44214 0 3762.8094 -0.42654932 - 4250 18734.162 293.70086 0 3762.9901 8.8549986 - 4300 16619.218 686.30953 0 3763.9426 43.405681 - 4350 18818.184 277.95188 0 3762.8007 20.953883 - 4400 18649.616 307.93211 0 3761.5647 -3.6011031 - 4450 18626.995 313.23564 0 3762.6792 -2.5430627 - 4500 18133.284 405.27778 0 3763.2934 3.057056 - 4550 19985.929 61.792735 0 3762.8908 1.9540846 - 4600 18664.305 306.02805 0 3762.3809 1.2395242 - 4650 19822.408 92.030223 0 3762.8466 -1.0496216 - 4700 19218.014 203.93895 0 3762.8305 0.74203538 - 4750 19425.781 165.36374 0 3762.7306 4.0113982 - 4800 18604.891 317.55244 0 3762.9026 16.671366 - 4850 19648.156 124.29963 0 3762.8471 4.1073 - 4900 18928.508 257.76023 0 3763.0394 -4.3547566 - 4950 19795.841 97.135231 0 3763.0317 -10.401888 - 5000 20150.671 31.452661 0 3763.0584 -3.352706 - 5050 18694.789 300.8954 0 3762.8933 11.690808 - 5100 16936.745 627.00902 0 3763.4434 -0.56880353 - 5150 18446.99 346.49004 0 3762.5992 8.409244 - 5200 18532.691 330.61677 0 3762.5966 10.358529 - 5250 18342.743 366.3264 0 3763.1306 -9.5622676 - 5300 20038.203 52.234825 0 3763.0131 -3.6974868 - 5350 19337.092 182.06755 0 3763.0106 -0.045248915 - 5400 19561.005 140.5518 0 3762.9602 1.3850963 - 5450 19415.557 167.29181 0 3762.7654 2.6966013 - 5500 18646.823 309.81657 0 3762.9319 7.4858844 - 5550 19165.312 214.07271 0 3763.2046 1.4335924 - 5600 18879.507 266.90953 0 3763.1146 7.8746695 - 5650 19824.482 91.786842 0 3762.9872 -2.4395467 - 5700 19699.85 114.8239 0 3762.9442 4.2779932 - 5750 19535.697 145.24886 0 3762.9706 5.9452722 - 5800 18275.446 378.66191 0 3763.0038 11.965062 - 5850 19931.992 71.873259 0 3762.9828 -2.3097575 - 5900 18528.705 331.64793 0 3762.8897 -18.312104 - 5950 16535.446 701.02536 0 3763.1451 -14.797902 - 6000 18678.807 303.76763 0 3762.806 -3.2732626 - 6050 16661.525 677.73561 0 3763.2031 17.862761 - 6100 18100.317 410.39139 0 3762.3019 -4.9765779 - 6150 16487.861 707.08907 0 3760.3967 32.53899 - 6200 16823.279 647.56578 0 3762.9878 -9.8237219 - 6250 18418.096 351.89624 0 3762.6548 -2.0149855 - 6300 18822.067 277.01314 0 3762.5811 5.3782716 - 6350 19300.198 188.57243 0 3762.6832 -1.9316023 - 6400 18425.789 350.70367 0 3762.8868 2.6884393 - 6450 18708.506 297.50643 0 3762.0447 -13.808707 - 6500 19528.099 146.10805 0 3762.4226 -1.5991505 - 6550 19701.841 114.01327 0 3762.5023 4.4322487 - 6600 18892.934 262.83827 0 3761.5297 10.689265 - 6650 19041.669 235.52692 0 3761.7619 -1.1425512 - 6700 19352.162 178.40501 0 3762.1388 -0.55130997 - 6750 16177.653 765.61942 0 3761.481 4.6526477 - 6800 19007.323 242.63753 0 3762.5122 3.6202242 - 6850 14255.206 1125.4974 0 3765.3503 -31.10433 - 6900 18481.408 340.4703 0 3762.9532 0.53246054 - 6950 19227.569 202.33363 0 3762.9946 -0.94126626 - 7000 18771.85 286.70279 0 3762.9714 3.151759 - 7050 18689.51 301.95602 0 3762.9765 8.0511724 - 7100 18599.258 318.83229 0 3763.1394 -0.86222116 - 7150 17739.189 478.35458 0 3763.3896 11.976827 - 7200 19492.829 153.62536 0 3763.4084 -8.6815909 - 7250 18797.718 282.17319 0 3763.232 -19.897633 - 7300 18353.871 364.09362 0 3762.9585 5.4538454 - 7350 19040.053 237.34144 0 3763.2772 6.5600248 - 7400 19452.586 160.98629 0 3763.317 -9.0542585 - 7450 19033.845 238.45033 0 3763.2365 3.2654681 - 7500 18137.358 404.80969 0 3763.5796 -7.2639486 - 7550 16863.391 642.47654 0 3765.3267 31.248679 - 7600 16374.538 731.74039 0 3764.0622 29.566291 - 7650 19837.917 89.823014 0 3763.5114 -2.6605403 - 7700 15593.154 876.08807 0 3763.7093 -9.7668717 - 7750 16609.929 687.32679 0 3763.2396 1.0775966 - 7800 17513.384 519.87756 0 3763.0968 3.4979836 - 7850 20022.015 56.036771 0 3763.8173 -4.316185 - 7900 17681.324 489.71547 0 3764.0347 5.1978443 - 7950 18320.382 371.17872 0 3763.8421 6.1860655 - 8000 20014.059 57.688322 0 3763.9956 -9.0623854 - 8050 16203.013 762.61545 0 3763.1735 31.662714 - 8100 18749.745 291.57889 0 3763.7538 -14.015057 - 8150 19411.326 169.05845 0 3763.7485 -4.3392799 - 8200 17994.991 431.56932 0 3763.9751 6.8158642 - 8250 19325.923 185.1137 0 3763.9883 9.4923883 - 8300 17354.302 550.33316 0 3764.0927 6.1636399 - 8350 19900.895 78.431831 0 3763.7828 -4.5224196 - 8400 17775.757 471.62915 0 3763.4361 12.949899 - 8450 19909.324 76.935162 0 3763.8471 -2.950115 - 8500 18601.933 318.79405 0 3763.5965 6.0173542 - 8550 18685.758 303.59497 0 3763.9205 2.7277487 - 8600 19297.521 190.12606 0 3763.741 4.8998933 - 8650 17396.37 542.14326 0 3763.6932 39.937715 - 8700 17134.714 590.99465 0 3764.0898 10.37328 - 8750 14348.104 1106.7544 0 3763.8106 -3.8604659 - 8800 19830.924 90.929138 0 3763.3225 0.26603444 - 8850 18551.537 326.53747 0 3762.0072 -1.5369982 - 8900 20040.322 52.066026 0 3763.2367 -12.667979 - 8950 19314.585 186.54793 0 3763.3228 -0.64755555 - 9000 19117.66 222.84553 0 3763.153 5.2990011 - 9050 19072.016 231.26038 0 3763.1152 -1.6513695 - 9100 19284.933 191.73976 0 3763.0237 -3.932358 - 9150 17356.576 548.61808 0 3762.7988 1.3659056 - 9200 18939.549 255.43703 0 3762.761 3.3037106 - 9250 19621.961 129.5012 0 3763.1976 1.667 - 9300 16898.033 633.79921 0 3763.0647 7.5941845 - 9350 19662.75 122.10836 0 3763.3584 -3.3144828 - 9400 16118.338 778.70243 0 3763.5799 9.8684537 - 9450 17362.374 548.18847 0 3763.443 6.8117548 - 9500 17873.057 453.37389 0 3763.1993 9.5651746 - 9550 19282.305 192.593 0 3763.3901 -4.987757 - 9600 18236.48 386.36263 0 3763.4886 8.8658343 - 9650 17695.571 486.6517 0 3763.6093 12.471421 - 9700 19044.003 237.04652 0 3763.7138 0.84430497 - 9750 17937.299 442.4372 0 3764.1592 3.981475 - 9800 18179.761 396.86987 0 3763.4923 -11.397273 - 9850 19157.292 215.8937 0 3763.5404 -7.7648682 - 9900 19719.066 111.98124 0 3763.6602 5.5378968 - 9950 18103.235 410.65473 0 3763.1056 28.201374 - 10000 18479.903 341.32548 0 3763.5297 -5.0581298 -Loop time of 3.14341 on 1 procs for 10000 steps with 81 atoms - -Performance: 27486.104 tau/day, 3181.262 timesteps/s -99.3% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.12201 | 0.12201 | 0.12201 | 0.0 | 3.88 -Neigh | 0.077269 | 0.077269 | 0.077269 | 0.0 | 2.46 -Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 0.39 -Output | 0.0032048 | 0.0032048 | 0.0032048 | 0.0 | 0.10 -Modify | 2.9172 | 2.9172 | 2.9172 | 0.0 | 92.80 -Other | | 0.01151 | | | 0.37 - -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 67 ave 67 max 67 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 599 ave 599 max 599 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 599 -Ave neighs/atom = 7.39506 -Neighbor list builds = 993 -Dangerous builds = 945 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/rigid/log.20Apr18.rigid.poems2.g++.4 b/examples/rigid/log.20Apr18.rigid.poems2.g++.4 deleted file mode 100644 index 812b101841c6a9260eb4fad1a39b26a07c2dd64a..0000000000000000000000000000000000000000 --- a/examples/rigid/log.20Apr18.rigid.poems2.g++.4 +++ /dev/null @@ -1,342 +0,0 @@ -LAMMPS (20 Apr 2018) - using 1 OpenMP thread(s) per MPI task -# Simple rigid body system - -units lj -atom_style atomic - -pair_style lj/cut 2.5 - -read_data data.rigid - orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 81 atoms - -velocity all create 100.0 4928459 - -# unconnected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 10 18 -#group clump3 id <> 19 27 -#group clump4 id <> 28 36 -#group clump5 id <> 37 45 -#group clump6 id <> 46 54 -#group clump7 id <> 55 63 -#group clump8 id <> 64 72 -#group clump9 id <> 73 81 - -#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 1 chain of connected bodies - -#group clump1 id <> 1 9 -#group clump2 id <> 9 18 -#group clump3 id <> 18 27 -#group clump4 id <> 27 36 -#group clump5 id <> 36 45 -#group clump6 id <> 45 54 -#group clump7 id <> 54 63 -#group clump8 id <> 63 72 -#group clump9 id <> 72 81 - -#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 - -# 2 chains of connected bodies - -group clump1 id <> 1 9 -9 atoms in group clump1 -group clump2 id <> 9 18 -10 atoms in group clump2 -group clump3 id <> 18 27 -10 atoms in group clump3 -group clump4 id <> 27 36 -10 atoms in group clump4 -group clump5 id <> 37 45 -9 atoms in group clump5 -group clump6 id <> 45 54 -10 atoms in group clump6 -group clump7 id <> 54 63 -10 atoms in group clump7 -group clump8 id <> 63 72 -10 atoms in group clump8 -group clump9 id <> 72 81 -10 atoms in group clump9 - -fix 1 all poems group clump1 clump2 clump3 clump4 -1 clusters, 4 bodies, 3 joints, 36 atoms -fix 2 all poems group clump5 clump6 clump7 clump8 clump9 -1 clusters, 5 bodies, 4 joints, 45 atoms - -neigh_modify exclude group clump1 clump1 -neigh_modify exclude group clump2 clump2 -neigh_modify exclude group clump3 clump3 -neigh_modify exclude group clump4 clump4 -neigh_modify exclude group clump5 clump5 -neigh_modify exclude group clump6 clump6 -neigh_modify exclude group clump7 clump7 -neigh_modify exclude group clump8 clump8 -neigh_modify exclude group clump9 clump9 - -thermo 100 - -#dump 1 all atom 50 dump.rigid.poems2 - -#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 2 pad 5 - -#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 -#dump_modify 3 pad 5 - -timestep 0.0001 -thermo 50 -run 10000 -WARNING: More than one fix poems (../fix_poems.cpp:363) -WARNING: More than one fix poems (../fix_poems.cpp:363) -WARNING: One or more atoms are time integrated more than once (../modify.cpp:279) -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 18 18 18 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.919 | 4.201 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 196.00047 3632.2347 0 3668.5311 -2.7403788 - 50 12167.633 1505.5478 0 3758.8133 35.125973 - 100 17556.978 512.66277 0 3763.9549 11.137534 - 150 19579.586 138.04942 0 3763.8987 -29.953971 - 200 19757.51 105.30542 0 3764.1036 -0.030645317 - 250 18218.374 390.10747 0 3763.8804 13.711001 - 300 19383.039 174.40688 0 3763.8586 5.7240693 - 350 20125.986 36.972611 0 3764.0071 1.9559205 - 400 18888.816 266.10975 0 3764.0386 9.6362168 - 450 19307.656 188.2511 0 3763.743 1.9326206 - 500 16331.197 738.56392 0 3762.8597 9.1715579 - 550 19318.722 186.16172 0 3763.7027 3.0115336 - 600 19455.268 161.20621 0 3764.0336 0.55208034 - 650 18487.011 340.03216 0 3763.5528 -8.0359122 - 700 17321.201 556.32471 0 3763.9545 -13.631751 - 750 18979.187 249.04389 0 3763.7082 -2.6072455 - 800 19342.456 181.85552 0 3763.7918 8.1918726 - 850 19070.641 232.19342 0 3763.7936 7.3148472 - 900 19478.873 156.65987 0 3763.8586 2.4284987 - 950 19912.415 76.437437 0 3763.9216 -1.4667227 - 1000 16003.749 802.39753 0 3766.0548 46.642188 - 1050 19859.583 86.64176 0 3764.3424 -2.1961943 - 1100 19229.575 203.61488 0 3764.6473 -10.632365 - 1150 18821.6 279.15861 0 3764.64 -0.89495035 - 1200 19392.695 173.59744 0 3764.8373 1.8508753 - 1250 16459.624 717.32104 0 3765.3995 33.478127 - 1300 19343.863 182.59043 0 3764.7874 0.75890736 - 1350 20019.643 57.503573 0 3764.8448 0.31444671 - 1400 18549.582 329.31436 0 3764.4221 10.738303 - 1450 15163.926 957.47584 0 3765.6103 -17.923459 - 1500 19223.688 204.15172 0 3764.0939 -1.6134536 - 1550 18147.996 404.12676 0 3764.8668 8.4194774 - 1600 18615.043 317.42466 0 3764.6548 -2.3288957 - 1650 20120.654 38.887927 0 3764.935 -8.7620244 - 1700 19450.906 162.98284 0 3765.0025 2.3254707 - 1750 19374.632 177.37954 0 3765.2744 8.9328778 - 1800 19424.403 167.93971 0 3765.0514 0.081234023 - 1850 17936.311 442.83087 0 3764.3699 6.600894 - 1900 19982.596 64.40607 0 3764.8868 -2.9530102 - 1950 16215.95 761.89459 0 3764.8482 13.994238 - 2000 18584.39 322.12621 0 3763.68 7.1654863 - 2050 20107.966 41.025634 0 3764.723 -0.31093298 - 2100 20002.346 60.590652 0 3764.7288 -6.7919499 - 2150 16949.612 626.62391 0 3765.441 3.5094585 - 2200 20010.952 58.808492 0 3764.5403 -10.862255 - 2250 18982.727 247.00941 0 3762.3292 -0.53796622 - 2300 18401.351 354.86992 0 3762.5275 1.0919209 - 2350 19390.5 172.94589 0 3763.7793 -3.3526281 - 2400 16081.648 786.23133 0 3764.3143 -16.197875 - 2450 18870.722 268.69249 0 3763.2707 11.192419 - 2500 19687.71 117.6898 0 3763.562 4.387789 - 2550 18872.129 268.54506 0 3763.3838 -5.6577428 - 2600 17017.179 612.11028 0 3763.4397 6.3187623 - 2650 18766.343 288.63699 0 3763.8856 2.3968008 - 2700 19737.998 108.02069 0 3763.2054 -0.30752024 - 2750 19508.797 150.69812 0 3763.4384 -1.6171126 - 2800 18394.822 355.73011 0 3762.1787 21.193311 - 2850 18561.108 325.76417 0 3763.0065 3.9331499 - 2900 20124.042 36.554163 0 3763.2286 0.54133121 - 2950 15727.607 849.90471 0 3762.4245 13.885323 - 3000 17991.206 431.32693 0 3763.0317 9.9953567 - 3050 18834.86 275.34241 0 3763.2795 9.1519305 - 3100 18986.272 247.38123 0 3763.3575 -1.8754521 - 3150 19979.145 63.575968 0 3763.4177 -11.800026 - 3200 19953.846 68.376593 0 3763.5332 -6.7719573 - 3250 15646.02 867.19502 0 3764.6062 16.433911 - 3300 16946.252 625.14854 0 3763.3433 4.3975456 - 3350 19006.567 243.97026 0 3763.7048 5.3392405 - 3400 18082.133 414.87059 0 3763.4138 15.143954 - 3450 18273.719 379.36162 0 3763.3836 5.4465204 - 3500 19783.17 100.06678 0 3763.6167 1.9588505 - 3550 19794.99 97.904519 0 3763.6435 -3.0349395 - 3600 18357.708 363.98291 0 3763.5585 -2.1229788 - 3650 19647.179 125.48949 0 3763.8559 1.2967845 - 3700 18806.632 281.78709 0 3764.4967 5.125718 - 3750 18982.747 248.97053 0 3764.294 -0.72036085 - 3800 19597.926 135.04805 0 3764.2935 -3.2129291 - 3850 18914.042 261.7133 0 3764.3136 -12.163282 - 3900 18646.326 311.16482 0 3764.1881 5.1808943 - 3950 18589.554 321.36256 0 3763.8726 4.9554103 - 4000 17877.615 453.02456 0 3763.694 9.8457113 - 4050 19440.059 164.15739 0 3764.1684 -5.4054486 - 4100 18505.545 337.36023 0 3764.313 4.8468985 - 4150 19220.307 204.85944 0 3764.1755 -6.5040818 - 4200 19058.915 234.79578 0 3764.2245 3.1852011 - 4250 19867.025 85.136186 0 3764.2149 5.6156236 - 4300 16989.857 616.86564 0 3763.1355 -3.4041875 - 4350 19782.09 100.85847 0 3764.2085 3.2531098 - 4400 19879.56 82.559198 0 3763.9593 1.6340828 - 4450 19409.95 169.46676 0 3763.9019 -1.824265 - 4500 19742.977 107.72786 0 3763.8347 -0.72711698 - 4550 17166.529 585.04113 0 3764.028 -0.38806102 - 4600 19604.596 133.61426 0 3764.0949 -5.2712214 - 4650 18865.608 270.23956 0 3763.8707 1.5751363 - 4700 20190.139 25.270932 0 3764.1855 -10.159924 - 4750 20043.487 52.56327 0 3764.3201 -4.713579 - 4800 19361.931 178.70311 0 3764.246 4.2460799 - 4850 19460.365 160.29083 0 3764.0621 3.5079181 - 4900 18252.89 384.16194 0 3764.3268 4.1870604 - 4950 19516.947 150.07365 0 3764.3231 4.0238527 - 5000 19041.145 238.27335 0 3764.4113 8.2280019 - 5050 19519.408 149.66793 0 3764.3731 -0.088904966 - 5100 18087.848 415.34004 0 3764.9416 8.9482852 - 5150 19392.463 173.43121 0 3764.628 -6.6722716 - 5200 19683.968 119.46663 0 3764.6458 -2.0330852 - 5250 19675.404 121.09497 0 3764.6884 3.0627309 - 5300 18627.53 314.96107 0 3764.5038 5.2692141 - 5350 20022.616 56.725346 0 3764.6172 -7.7034469 - 5400 19353.4 180.6482 0 3764.6112 -2.3897589 - 5450 16966.649 622.29693 0 3764.2689 6.3601638 - 5500 17584.292 508.42495 0 3764.7753 5.949219 - 5550 19169.69 214.76864 0 3764.7113 3.3778997 - 5600 19491.814 155.19149 0 3764.7866 -0.20031164 - 5650 19079.585 231.70394 0 3764.9605 7.3017226 - 5700 19686.564 119.34 0 3765 0.98980357 - 5750 19639.909 127.89886 0 3764.919 2.3982612 - 5800 19474.109 158.55418 0 3764.8706 3.4940447 - 5850 16957.663 624.72623 0 3765.0342 10.739819 - 5900 19950.579 70.027987 0 3764.5796 4.6925057 - 5950 19759.601 105.38621 0 3764.5716 3.0958319 - 6000 19129.749 221.96406 0 3764.5102 -1.0612997 - 6050 16087.951 785.36134 0 3764.6115 -15.255986 - 6100 18851.976 272.98306 0 3764.0896 4.9341766 - 6150 19532.23 147.4113 0 3764.4909 1.3206073 - 6200 18051.604 421.79367 0 3764.6833 2.587863 - 6250 18922.77 259.81211 0 3764.0287 10.363589 - 6300 18402.504 356.81518 0 3764.6864 8.3589218 - 6350 19315.369 187.64457 0 3764.5647 1.0716382 - 6400 19700.59 116.50438 0 3764.7618 2.165408 - 6450 19596.362 135.79675 0 3764.7527 1.6466783 - 6500 20217.677 20.884953 0 3764.8993 -3.5893732 - 6550 18278.991 379.95981 0 3764.9582 7.0433091 - 6600 20142.999 34.761283 0 3764.9462 1.7083655 - 6650 20185.488 26.899017 0 3764.9524 -0.65741058 - 6700 17942.962 441.72909 0 3764.4999 -3.691039 - 6750 16435.681 720.9581 0 3764.6028 -9.4583249 - 6800 17825.95 463.58979 0 3764.6916 6.1557503 - 6850 19440.75 164.52796 0 3764.6669 -11.921703 - 6900 18824.905 278.4897 0 3764.5832 -1.4668322 - 6950 19069.14 233.25502 0 3764.5772 6.8149838 - 7000 18983.209 249.29193 0 3764.701 15.140158 - 7050 15623.103 872.33684 0 3765.5041 7.3268767 - 7100 20090.283 44.006184 0 3764.429 2.6959947 - 7150 15535.27 888.39683 0 3765.2987 -4.1285644 - 7200 19425.575 167.19079 0 3764.5195 4.9190857 - 7250 18684.497 304.24754 0 3764.3396 7.3927682 - 7300 17632.518 498.82765 0 3764.1087 5.1101854 - 7350 18969.793 251.66375 0 3764.5884 -3.7865508 - 7400 17700.626 486.89931 0 3764.7931 -8.8531288 - 7450 17897.361 450.31562 0 3764.6417 -3.6095062 - 7500 18795.228 284.03842 0 3764.6361 8.3567203 - 7550 18658.285 309.34015 0 3764.5781 0.4306691 - 7600 19230.039 203.5385 0 3764.6567 0.80253549 - 7650 19513.551 150.86999 0 3764.4906 0.32848159 - 7700 19494.849 154.28788 0 3764.4452 -4.2498631 - 7750 20011.058 58.832118 0 3764.5835 0.54896615 - 7800 19241.055 201.57548 0 3764.7338 -0.26200786 - 7850 19512.742 151.11436 0 3764.5851 2.7308876 - 7900 19688.007 118.68023 0 3764.6075 0.80454178 - 7950 16891.645 636.56823 0 3764.6507 -25.839253 - 8000 19425.572 167.33746 0 3764.6657 -2.8744687 - 8050 19444.916 163.57779 0 3764.4882 8.5388183 - 8100 19540.338 145.77731 0 3764.3585 5.5606379 - 8150 17997.991 429.85951 0 3762.8208 20.179487 - 8200 19463.886 159.50302 0 3763.9264 0.19577123 - 8250 19517.733 149.53457 0 3763.9295 2.3294314 - 8300 19236.221 201.66041 0 3763.9236 5.8204747 - 8350 18662.608 308.25544 0 3764.2939 5.4422482 - 8400 19030.046 239.38211 0 3763.4647 3.7940188 - 8450 18058.148 419.70672 0 3763.8081 4.4010713 - 8500 16866.001 641.00564 0 3764.3392 -19.894815 - 8550 19484.364 155.35821 0 3763.5737 4.2635496 - 8600 18562.912 326.16323 0 3763.7395 11.288271 - 8650 19256.188 197.67578 0 3763.6365 -4.1872666 - 8700 19653.945 124.27148 0 3763.8909 -7.4888761 - 8750 19590.834 136.12748 0 3764.0596 1.0605539 - 8800 19065.424 233.46882 0 3764.1029 1.8432113 - 8850 18961.297 252.69734 0 3764.0486 6.7414134 - 8900 19879.711 82.777822 0 3764.2058 0.12631864 - 8950 18689.712 302.80546 0 3763.8632 5.1584036 - 9000 19114.403 224.23511 0 3763.9393 -4.5856366 - 9050 17626.3 500.49518 0 3764.6248 -3.9436947 - 9100 18552.501 328.86032 0 3764.5087 -0.32810034 - 9150 15039.846 979.12961 0 3764.2862 16.571104 - 9200 19146.923 218.64681 0 3764.3733 -4.6264398 - 9250 17606.161 503.14852 0 3763.5487 13.13675 - 9300 18002.328 430.47362 0 3764.2381 4.9326117 - 9350 19980.452 64.168644 0 3764.2524 -5.6111349 - 9400 18953.798 254.44926 0 3764.4118 2.3662302 - 9450 17151.075 588.59472 0 3764.7197 4.3116983 - 9500 19128.858 221.38199 0 3763.763 3.6641306 - 9550 18217.322 390.53199 0 3764.1101 1.8537154 - 9600 19094.478 227.98925 0 3764.0038 3.972665 - 9650 19577.649 138.55507 0 3764.0456 4.0408247 - 9700 19331.361 184.31942 0 3764.2011 -4.7996733 - 9750 18999.798 245.87295 0 3764.3541 -0.26741334 - 9800 18987.181 248.37105 0 3764.5157 6.1717595 - 9850 20094.73 43.013036 0 3764.2593 -8.9770288 - 9900 18988.815 247.63984 0 3764.087 -6.3990966 - 9950 18290.808 377.34967 0 3764.5363 7.7453525 - 10000 19558.326 142.47047 0 3764.3828 3.4110829 -Loop time of 3.53831 on 4 procs for 10000 steps with 81 atoms - -Performance: 24418.438 tau/day, 2826.208 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0096724 | 0.035349 | 0.063574 | 10.3 | 1.00 -Neigh | 0.0091243 | 0.022333 | 0.037608 | 6.9 | 0.63 -Comm | 0.18063 | 0.2494 | 0.33202 | 12.6 | 7.05 -Output | 0.0060797 | 0.0065744 | 0.0074706 | 0.7 | 0.19 -Modify | 3.0943 | 3.1895 | 3.2828 | 4.0 | 90.14 -Other | | 0.0352 | | | 0.99 - -Nlocal: 20.25 ave 36 max 0 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 17.5 ave 37 max 1 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Neighs: 154.25 ave 393 max 0 min -Histogram: 2 0 0 0 0 1 0 0 0 1 - -Total # of neighbors = 617 -Ave neighs/atom = 7.61728 -Neighbor list builds = 993 -Dangerous builds = 948 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/rigid/log.20Apr18.rigid.tnr.g++.1 b/examples/rigid/log.20Apr18.rigid.tnr.g++.1 deleted file mode 100644 index 097fd132aa7c352d4ceac0735d1f9b455ec8e002..0000000000000000000000000000000000000000 --- a/examples/rigid/log.20Apr18.rigid.tnr.g++.1 +++ /dev/null @@ -1,458 +0,0 @@ -LAMMPS (20 Apr 2018) - using 1 OpenMP thread(s) per MPI task -# Tethered nanorods - -atom_style molecular - -read_data data.rigid.tnr - orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 5600 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 1600 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -# Specify bond parameters - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -# Specify initial velocities - -velocity all create 1.4 109345 - -# Specify rigid components - -group rods type 2 -4000 atoms in group rods -group tethers subtract all rods -1600 atoms in group tethers - -neigh_modify exclude molecule/intra rods delay 0 every 1 - -# Specify the pair potentials - -pair_style lj/cut 2.5 -pair_modify shift yes -pair_coeff * * 1.0 1.0 1.122 -pair_coeff 2 2 1.0 1.0 2.5 - -# Specify output - -thermo 100 -thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz -thermo_modify flush yes lost warn - -timestep 0.005 - -fix 1 rods rigid molecule -800 rigid bodies with 4000 atoms -fix 2 tethers nve -fix 3 all langevin 1.4 1.4 1.0 437624 - -run 5000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 45 45 45 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.769 | 7.769 | 7.769 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 - 100 1.3418512 5.9671777 7.0211299 0.025020362 8.0985822 62.244 62.244 62.244 0.02036076 0.038265078 0.016435248 - 200 1.3730638 5.9750802 7.0535483 0.0053287535 7.2830205 62.244 62.244 62.244 -0.00054924195 0.0092396988 0.0072958036 - 300 1.376262 5.9821642 7.0631443 0.0055536521 7.3023013 62.244 62.244 62.244 0.0033577704 0.0069111861 0.0063919998 - 400 1.3782954 5.9983628 7.08094 0.0020507385 7.169251 62.244 62.244 62.244 -0.0060862717 0.0098998072 0.0023386801 - 500 1.386863 6.0053312 7.0946377 -0.0009847031 7.0522334 62.244 62.244 62.244 -0.0038708372 0.0005697804 0.00034694745 - 600 1.4069849 6.0035719 7.1086832 0.0047883912 7.3148858 62.244 62.244 62.244 0.001069365 0.0078059505 0.0054898581 - 700 1.4423187 5.9982171 7.1310812 0.012141001 7.6539093 62.244 62.244 62.244 0.0094765272 0.011007593 0.015938883 - 800 1.4303878 5.9968168 7.1203098 -0.00081349095 7.0852784 62.244 62.244 62.244 0.0011153812 0.00041597298 -0.0039718271 - 900 1.4140538 5.9838168 7.0944803 0.00207609 7.183883 62.244 62.244 62.244 0.00043409671 0.0022778944 0.0035162788 - 1000 1.3906567 5.988119 7.0804053 0.0022005856 7.1751692 62.244 62.244 62.244 0.0077268425 -0.0022042977 0.0010792119 - 1100 1.3921992 5.9892203 7.0827181 0.0035041977 7.2336194 62.244 62.244 62.244 -0.0037576823 0.0040827951 0.01018748 - 1200 1.3968803 5.9795846 7.0767592 -0.0031072146 6.9429532 62.244 62.244 62.244 -0.0077387449 0.0033056124 -0.0048885115 - 1300 1.3755848 5.9739757 7.0544239 0.0092247106 7.4516677 62.244 62.244 62.244 0.0092788748 0.010737194 0.0076580625 - 1400 1.3847985 5.9703631 7.0580481 0.0071703598 7.3668254 62.244 62.244 62.244 0.0080485848 0.012260474 0.001202021 - 1500 1.4190051 5.956946 7.0714985 0.0035992903 7.2264948 62.244 62.244 62.244 -0.0055125437 0.01038369 0.0059267242 - 1600 1.3980036 5.9671666 7.0652236 0.0061819851 7.3314385 62.244 62.244 62.244 0.0062429141 0.0035120077 0.0087910334 - 1700 1.4276062 5.9610381 7.0823462 0.007832375 7.4196319 62.244 62.244 62.244 0.0083316819 0.0058394292 0.009326014 - 1800 1.4112769 5.9630595 7.0715419 0.0068032101 7.3645087 62.244 62.244 62.244 0.0065502252 0.0062317255 0.0076276797 - 1900 1.4276973 5.9489341 7.0703139 0.008397746 7.4319462 62.244 62.244 62.244 0.0148941 0.0032963108 0.0070028268 - 2000 1.4056158 5.9564624 7.0604983 0.0090470732 7.4500926 62.244 62.244 62.244 0.011871718 0.0086681344 0.0066013673 - 2100 1.3924778 5.9483611 7.0420778 0.0088893819 7.4248814 62.244 62.244 62.244 0.010247454 0.0097830093 0.0066376825 - 2200 1.3760401 5.9435877 7.0243935 -0.0042972782 6.8393397 62.244 62.244 62.244 -0.0050064436 -0.0046216998 -0.0032636911 - 2300 1.4191937 5.9334036 7.0481042 0.0047000032 7.2505006 62.244 62.244 62.244 0.0057709635 0.0044949165 0.0038341296 - 2400 1.4213285 5.9472214 7.0635988 0.010197674 7.5027414 62.244 62.244 62.244 0.0083738261 0.0090537939 0.013165402 - 2500 1.4153808 5.9421661 7.0538718 0.00015906308 7.0607216 62.244 62.244 62.244 0.0023516211 -0.0019814987 0.00010706678 - 2600 1.4014223 5.9431386 7.0438807 0.0070733749 7.3484816 62.244 62.244 62.244 0.0054143871 0.010055843 0.0057498948 - 2700 1.4138077 5.9369067 7.047377 0.0024268843 7.1518859 62.244 62.244 62.244 0.0052918436 0.0014960354 0.00049277379 - 2800 1.432192 5.9347676 7.0596777 0.0077670448 7.3941501 62.244 62.244 62.244 0.012668421 0.0059113032 0.0047214106 - 2900 1.3938659 5.921023 7.01583 0.0053751201 7.2472989 62.244 62.244 62.244 0.0020490372 0.0076566097 0.0064197134 - 3000 1.390221 5.9205014 7.0124455 -0.0010750973 6.9661486 62.244 62.244 62.244 0.0019519817 -0.0041878875 -0.0009893861 - 3100 1.4205722 5.9178284 7.0336117 0.0098735467 7.4587964 62.244 62.244 62.244 0.0040973349 0.012167268 0.013356037 - 3200 1.398418 5.9150349 7.0134173 0.0061541837 7.278435 62.244 62.244 62.244 0.0067621825 0.011952562 -0.00025219321 - 3300 1.4269859 5.9148727 7.0356937 0.006062387 7.2967584 62.244 62.244 62.244 0.012956233 -2.480748e-05 0.005255736 - 3400 1.434286 5.9356705 7.0622253 0.0002731615 7.0739885 62.244 62.244 62.244 -0.00054959543 0.0052526331 -0.0038835532 - 3500 1.4416808 5.9228153 7.0551783 0.0083383068 7.414251 62.244 62.244 62.244 0.0073994017 0.0030328023 0.014582716 - 3600 1.4136063 5.9039442 7.0142562 0.0019711852 7.0991414 62.244 62.244 62.244 -0.00032317688 0.0035029725 0.0027337599 - 3700 1.433382 5.91201 7.0378548 0.0071286927 7.3448378 62.244 62.244 62.244 0.0064768108 0.0046765006 0.010232767 - 3800 1.3659481 5.9032872 6.9761663 -0.0054034056 6.7434793 62.244 62.244 62.244 -0.007394357 -0.0082833116 -0.00053254832 - 3900 1.396322 5.9043001 7.0010362 0.005331024 7.2306062 62.244 62.244 62.244 0.0081855301 0.0048806234 0.0029269184 - 4000 1.412548 5.906066 7.0155468 0.0028450132 7.1380616 62.244 62.244 62.244 0.0052588387 0.00072412871 0.0025520721 - 4100 1.3943949 5.9040868 6.9993093 0.0058053193 7.2493039 62.244 62.244 62.244 0.0060583148 0.0024781972 0.0088794459 - 4200 1.4249768 5.8906369 7.0098798 0.0030209006 7.1399689 62.244 62.244 62.244 0.0061742017 -0.0020795681 0.0049680681 - 4300 1.3899827 5.8966327 6.9883897 0.0057278096 7.2350464 62.244 62.244 62.244 0.0049035059 0.0021868561 0.010093067 - 4400 1.4414361 5.8986386 7.0308094 0.0050941357 7.2501783 62.244 62.244 62.244 0.0057971901 0.0037941986 0.0056910185 - 4500 1.4093099 5.8922729 6.9992103 0.0012182325 7.0516711 62.244 62.244 62.244 0.0042896986 0.0014287789 -0.00206378 - 4600 1.3779677 5.892894 6.9752138 0.002057623 7.0638213 62.244 62.244 62.244 0.0029271755 -0.0031752166 0.0064209102 - 4700 1.4086418 5.9096898 7.0161024 -0.00052853259 6.9933422 62.244 62.244 62.244 -0.001862386 -0.0018129293 0.0020897176 - 4800 1.4394 5.9146102 7.0451818 0.015326441 7.7051846 62.244 62.244 62.244 0.014754936 0.017967956 0.013256431 - 4900 1.4496219 5.9074613 7.0460616 0.0075297868 7.370317 62.244 62.244 62.244 0.0092907193 0.0079794674 0.0053191736 - 5000 1.4280291 5.9106136 7.032254 -0.0013249587 6.9751972 62.244 62.244 62.244 -0.0044875103 0.0020723667 -0.0015597324 -Loop time of 6.73744 on 1 procs for 5000 steps with 5600 atoms - -Performance: 320596.735 tau/day, 742.122 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.52635 | 0.52635 | 0.52635 | 0.0 | 7.81 -Bond | 0.26628 | 0.26628 | 0.26628 | 0.0 | 3.95 -Neigh | 1.5927 | 1.5927 | 1.5927 | 0.0 | 23.64 -Comm | 0.16011 | 0.16011 | 0.16011 | 0.0 | 2.38 -Output | 0.0040634 | 0.0040634 | 0.0040634 | 0.0 | 0.06 -Modify | 4.0145 | 4.0145 | 4.0145 | 0.0 | 59.58 -Other | | 0.1735 | | | 2.57 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1352 ave 1352 max 1352 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5257 ave 5257 max 5257 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5257 -Ave neighs/atom = 0.93875 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 766 -Dangerous builds = 0 - -# Replace fix rigid and fix langevin with new ones - -unfix 1 -unfix 3 - -fix 3 tethers langevin 1.4 1.4 1.0 198450 - -# Test different integrators for rods - -fix 1 rods rigid/nve molecule -800 rigid bodies with 4000 atoms -print "rigid/nve" -rigid/nve -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 5000 1.4280291 5.9106136 7.032254 0.02814128 8.2441024 62.244 62.244 62.244 0.019873502 0.039656784 0.024893554 - 5100 1.4435659 5.8998386 7.0336823 0.0063929319 7.3089813 62.244 62.244 62.244 0.0089837757 0.0052773116 0.0049177085 - 5200 1.3970069 5.9117164 7.0089904 0.0065245686 7.289958 62.244 62.244 62.244 0.008502047 0.0043872479 0.0066844108 - 5300 1.433167 5.8796669 7.0053428 0.0076478538 7.3346825 62.244 62.244 62.244 0.0061384889 0.0070193789 0.0097856935 - 5400 1.4191626 5.8830864 6.9977626 0.0026371359 7.1113257 62.244 62.244 62.244 0.0024097043 -0.00082200506 0.0063237084 - 5500 1.409376 5.8753367 6.982326 0.010180815 7.4207427 62.244 62.244 62.244 0.010429709 0.0081711083 0.011941628 - 5600 1.4005678 5.882485 6.9825559 0.00036705268 6.9983623 62.244 62.244 62.244 -0.0034485466 0.0031079204 0.0014417843 - 5700 1.4116833 5.8842566 6.9930582 0.00053413233 7.0160595 62.244 62.244 62.244 0.0016669624 -0.0030741941 0.0030096286 - 5800 1.409035 5.894902 7.0016235 4.7080816e-05 7.003651 62.244 62.244 62.244 0.0018596854 -5.3937508e-05 -0.0016645054 - 5900 1.4150353 5.8928576 7.004292 0.0063467985 7.2776043 62.244 62.244 62.244 0.0055755751 0.0090839847 0.0043808358 - 6000 1.4374163 5.8778036 7.0068171 0.0031890481 7.1441472 62.244 62.244 62.244 0.0067647375 0.0015458579 0.0012565488 -Loop time of 1.41082 on 1 procs for 1000 steps with 5600 atoms - -Performance: 306205.780 tau/day, 708.810 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.149 | 0.149 | 0.149 | 0.0 | 10.56 -Bond | 0.053873 | 0.053873 | 0.053873 | 0.0 | 3.82 -Neigh | 0.35532 | 0.35532 | 0.35532 | 0.0 | 25.19 -Comm | 0.032433 | 0.032433 | 0.032433 | 0.0 | 2.30 -Output | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 -Modify | 0.78447 | 0.78447 | 0.78447 | 0.0 | 55.60 -Other | | 0.03491 | | | 2.47 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1347 ave 1347 max 1347 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5592 ave 5592 max 5592 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5592 -Ave neighs/atom = 0.998571 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 153 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 -800 rigid bodies with 4000 atoms -print "rigid/nvt" -rigid/nvt -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 6000 1.4374163 5.8778036 7.0068171 -0.0020672233 6.9177963 62.244 62.244 62.244 0.034504923 -0.030001164 -0.010705429 - 6100 1.4393824 5.8852696 7.0158274 0.0055792227 7.2560855 62.244 62.244 62.244 0.0072602759 0.0074870643 0.0019903278 - 6200 1.4265711 5.8853532 7.0058484 0.0019366613 7.0892468 62.244 62.244 62.244 -0.0035411799 0.0047319741 0.0046191897 - 6300 1.4030198 5.8824874 6.9844843 0.0055760353 7.2246052 62.244 62.244 62.244 0.0031273033 0.0080002386 0.005600564 - 6400 1.3592064 5.8924876 6.9600714 0.0051450348 7.1816321 62.244 62.244 62.244 0.0042848197 0.0044005693 0.0067497155 - 6500 1.3946028 5.8798014 6.9751872 0.0051168754 7.1955353 62.244 62.244 62.244 0.0020473208 0.0038175566 0.0094857487 - 6600 1.3652122 5.8985637 6.9708648 0.0065480579 7.2528439 62.244 62.244 62.244 0.0056940621 0.0062242398 0.0077258719 - 6700 1.3808929 5.9047739 6.9893913 0.0074053719 7.308289 62.244 62.244 62.244 0.0049554161 0.012378296 0.0048824031 - 6800 1.4140879 5.891133 7.0018233 0.001592636 7.070407 62.244 62.244 62.244 -9.4421917e-05 -0.00029455229 0.0051668821 - 6900 1.4364121 5.8904988 7.0187235 0.00647853 7.2977086 62.244 62.244 62.244 0.0024458531 0.0073279625 0.0096617742 - 7000 1.4370567 5.8900758 7.0188069 0.00098705898 7.0613127 62.244 62.244 62.244 0.0024436343 -0.0011032284 0.001620771 -Loop time of 1.44111 on 1 procs for 1000 steps with 5600 atoms - -Performance: 299769.942 tau/day, 693.912 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.14928 | 0.14928 | 0.14928 | 0.0 | 10.36 -Bond | 0.053511 | 0.053511 | 0.053511 | 0.0 | 3.71 -Neigh | 0.35946 | 0.35946 | 0.35946 | 0.0 | 24.94 -Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 2.29 -Output | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.06 -Modify | 0.80995 | 0.80995 | 0.80995 | 0.0 | 56.20 -Other | | 0.03506 | | | 2.43 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 1351 ave 1351 max 1351 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 5541 ave 5541 max 5541 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 5541 -Ave neighs/atom = 0.989464 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 153 -Dangerous builds = 0 -unfix 1 - -compute myTemp all temp - -fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all -800 rigid bodies with 4000 atoms -print "rigid/npt iso" -rigid/npt iso -fix_modify 1 temp myTemp - -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 7000 1.4370567 5.8900758 7.0188069 -0.0033603557 6.8740999 62.244 62.244 62.244 -0.094745193 0.10894465 -0.024280521 - 7100 1.485379 5.864626 7.0313116 0.018625962 7.6475425 57.008236 57.008236 57.008236 0.023222208 0.015549704 0.017105973 - 7200 1.5367991 5.8157585 7.0228319 0.019179143 7.4580039 50.273593 50.273593 50.273593 0.019479917 0.008906575 0.029150938 - 7300 1.5692285 5.785208 7.0177529 0.026450106 7.4560147 45.27218 45.27218 45.27218 0.029705272 0.019989987 0.029655059 - 7400 1.5961415 5.7633541 7.0170377 0.049085262 7.6510208 41.665015 41.665015 41.665015 0.045248259 0.047932005 0.054075524 - 7500 1.5805951 5.7223115 6.9637843 0.022024393 7.1962354 38.952791 38.952791 38.952791 0.017398546 0.0097043058 0.038970326 - 7600 1.5679583 5.6928914 6.9244386 0.05023237 7.3717858 36.808633 36.808633 36.808633 0.029561593 0.080716323 0.040419195 - 7700 1.5214637 5.661404 6.8564322 0.038992847 7.1614257 35.25044 35.25044 35.25044 0.013961981 0.064676103 0.038340457 - 7800 1.5313649 5.6185256 6.8213307 0.053950562 7.1990319 33.971403 33.971403 33.971403 0.036690654 0.066107903 0.059053129 - 7900 1.5272701 5.5732963 6.7728851 0.067896988 7.2131774 33.115109 33.115109 33.115109 0.046486851 0.073976177 0.083227936 - 8000 1.4754162 5.5525858 6.7114461 0.036458901 6.9347086 32.48878 32.48878 32.48878 0.066065978 0.031260775 0.01204995 -Loop time of 3.09124 on 1 procs for 1000 steps with 5600 atoms - -Performance: 139749.554 tau/day, 323.494 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.38334 | 0.38334 | 0.38334 | 0.0 | 12.40 -Bond | 0.079063 | 0.079063 | 0.079063 | 0.0 | 2.56 -Neigh | 1.3711 | 1.3711 | 1.3711 | 0.0 | 44.35 -Comm | 0.07249 | 0.07249 | 0.07249 | 0.0 | 2.35 -Output | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.03 -Modify | 1.1412 | 1.1412 | 1.1412 | 0.0 | 36.92 -Other | | 0.04324 | | | 1.40 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 2922 ave 2922 max 2922 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 24639 ave 24639 max 24639 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 24639 -Ave neighs/atom = 4.39982 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 335 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all -800 rigid bodies with 4000 atoms -print "rigid/npt x" -rigid/npt x -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.784 | 7.784 | 7.784 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 8000 1.4754162 5.5525858 6.7114461 -0.036273091 6.4893215 32.48878 32.48878 32.48878 -0.12886524 -0.13731772 0.15736368 - 8100 1.4842494 5.5359706 6.701769 0.040754696 6.9494736 32.246136 32.48878 32.48878 0.0098547221 0.069850343 0.042559024 - 8200 1.4385513 5.5252007 6.6551057 -0.0053954052 6.6228379 31.729684 32.48878 32.48878 0.029251386 -0.023427626 -0.022009975 - 8300 1.4426011 5.5073818 6.6404676 0.034683453 6.8437384 31.093797 32.48878 32.48878 0.028287259 0.027455229 0.048307871 - 8400 1.4194517 5.5015592 6.6164624 0.015869651 6.7074209 30.408624 32.48878 32.48878 0.020129982 0.00586219 0.021616782 - 8500 1.4584335 5.4424151 6.5879365 0.025786252 6.7324275 29.728548 32.48878 32.48878 0.051564744 0.0046756434 0.021118368 - 8600 1.4578973 5.4266016 6.5717019 0.061244725 6.9097759 29.286286 32.48878 32.48878 0.08652905 0.052448352 0.044756773 - 8700 1.4158345 5.4199695 6.5320317 0.076133238 6.9466617 28.894001 32.48878 32.48878 0.078560655 0.077921379 0.071917679 - 8800 1.4360707 5.3986549 6.5266116 0.05106059 6.7993343 28.337182 32.48878 32.48878 0.030158729 0.080651224 0.042371819 - 8900 1.424778 5.386975 6.5060619 0.0023828771 6.5185272 27.75397 32.48878 32.48878 -0.026562751 0.0076340254 0.026077357 - 9000 1.4273004 5.369067 6.490135 0.077698761 6.8879525 27.163833 32.48878 32.48878 0.056923916 0.050917329 0.12525504 -Loop time of 3.05599 on 1 procs for 1000 steps with 5600 atoms - -Performance: 141361.930 tau/day, 327.227 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.60397 | 0.60397 | 0.60397 | 0.0 | 19.76 -Bond | 0.080384 | 0.080384 | 0.080384 | 0.0 | 2.63 -Neigh | 1.1078 | 1.1078 | 1.1078 | 0.0 | 36.25 -Comm | 0.057267 | 0.057267 | 0.057267 | 0.0 | 1.87 -Output | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.03 -Modify | 1.1674 | 1.1674 | 1.1674 | 0.0 | 38.20 -Other | | 0.03837 | | | 1.26 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3326 ave 3326 max 3326 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 31301 ave 31301 max 31301 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 31301 -Ave neighs/atom = 5.58946 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 168 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all -800 rigid bodies with 4000 atoms -print "rigid/nph iso" -rigid/nph iso -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.787 | 7.787 | 7.787 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 9000 1.4273004 5.369067 6.490135 0.075024718 6.8742614 27.163833 32.48878 32.48878 0.020257355 0.083191009 0.12162579 - 9100 1.425834 5.3711961 6.4911123 0.045582762 6.7236289 27.13015 32.448495 32.448495 0.047970965 0.045448278 0.043329042 - 9200 1.4609827 5.3288319 6.4763555 0.072880923 6.8414166 26.96611 32.252298 32.252298 0.053774659 0.093193782 0.071674329 - 9300 1.448717 5.3331013 6.4709909 0.048446002 6.7095138 26.811748 32.067676 32.067676 0.053340258 0.056657855 0.035339893 - 9400 1.441683 5.326611 6.4589758 0.014571871 6.5288665 26.578822 31.789089 31.789089 0.043939432 -0.038654064 0.038430244 - 9500 1.4651641 5.2943716 6.4451796 0.079668782 6.8205296 26.421077 31.600422 31.600422 0.10411792 0.075090335 0.059798087 - 9600 1.4617024 5.2886327 6.4367216 0.01137432 6.4894218 26.274239 31.424799 31.424799 0.023318055 0.015516795 -0.0047118896 - 9700 1.4381296 5.2798198 6.4093935 0.030371415 6.5484925 26.173039 31.303761 31.303761 0.05231569 0.025227191 0.013571362 - 9800 1.4412744 5.2674085 6.3994523 0.076731911 6.7476559 26.092768 31.207754 31.207754 0.05712947 0.077029719 0.096036545 - 9900 1.4427959 5.2666411 6.39988 0.034570225 6.5551479 26.003248 31.100686 31.100686 0.020955217 0.019879252 0.062876207 - 10000 1.4337411 5.258442 6.3845688 0.011619021 6.4367617 26.004486 31.102166 31.102166 0.018666906 0.01076669 0.005423467 -Loop time of 3.23963 on 1 procs for 1000 steps with 5600 atoms - -Performance: 133348.758 tau/day, 308.678 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.71266 | 0.71266 | 0.71266 | 0.0 | 22.00 -Bond | 0.0805 | 0.0805 | 0.0805 | 0.0 | 2.48 -Neigh | 1.2019 | 1.2019 | 1.2019 | 0.0 | 37.10 -Comm | 0.061646 | 0.061646 | 0.061646 | 0.0 | 1.90 -Output | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.02 -Modify | 1.1436 | 1.1436 | 1.1436 | 0.0 | 35.30 -Other | | 0.03849 | | | 1.19 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3617 ave 3617 max 3617 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 35834 ave 35834 max 35834 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 35834 -Ave neighs/atom = 6.39893 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 162 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all -800 rigid bodies with 4000 atoms -print "rigid/nph xy couple" -rigid/nph xy couple -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.793 | 7.793 | 7.793 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 10000 1.4337411 5.258442 6.3845688 0.26156311 7.559515 26.004486 31.102166 31.102166 0.31569183 0.56043401 -0.091436513 - 10100 1.4450694 5.2429626 6.3779872 0.026397674 6.4966895 26.018016 31.118349 31.102166 0.012890725 0.035887426 0.030414871 - 10200 1.4603735 5.2471262 6.3941713 0.041496848 6.5804213 25.993694 31.089259 31.102166 0.043043384 0.031851909 0.04959525 - 10300 1.4434562 5.2268279 6.3605855 0.073867581 6.6874051 25.808018 30.867184 31.102166 0.049265569 0.084151743 0.08818543 - 10400 1.4391471 5.209772 6.3401449 0.010656841 6.3865593 25.605881 30.625422 31.102166 -0.012411333 -0.014743822 0.059125677 - 10500 1.4239127 5.2146206 6.3330277 0.08346505 6.689122 25.342982 30.310987 31.102166 0.15420896 0.040839126 0.055347067 - 10600 1.4524651 5.1794989 6.3203324 -0.025909515 6.2120807 25.079294 29.995608 31.102166 -0.014573849 -0.056558124 -0.0065965719 - 10700 1.4455577 5.1721256 6.3075337 0.084888991 6.6555495 24.842844 29.712806 31.102166 0.10063515 0.067972312 0.08605951 - 10800 1.4598996 5.15251 6.2991829 0.11430526 6.7624231 24.700034 29.542001 31.102166 0.12408423 0.12316195 0.095669606 - 10900 1.4149128 5.1641212 6.2754594 0.045495923 6.4584246 24.605124 29.428485 31.102166 0.10001213 0.053235051 -0.016759411 - 11000 1.3909637 5.1566933 6.2492208 0.046382806 6.433354 24.446408 29.238657 31.102166 0.091440494 0.0046064525 0.043101472 -Loop time of 3.41971 on 1 procs for 1000 steps with 5600 atoms - -Performance: 126326.531 tau/day, 292.423 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.78521 | 0.78521 | 0.78521 | 0.0 | 22.96 -Bond | 0.080655 | 0.080655 | 0.080655 | 0.0 | 2.36 -Neigh | 1.2846 | 1.2846 | 1.2846 | 0.0 | 37.57 -Comm | 0.064334 | 0.064334 | 0.064334 | 0.0 | 1.88 -Output | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.02 -Modify | 1.1651 | 1.1651 | 1.1651 | 0.0 | 34.07 -Other | | 0.03903 | | | 1.14 - -Nlocal: 5600 ave 5600 max 5600 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 3805 ave 3805 max 3805 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 40038 ave 40038 max 40038 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 40038 -Ave neighs/atom = 7.14964 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 162 -Dangerous builds = 0 - -Total wall time: 0:00:22 diff --git a/examples/rigid/log.20Apr18.rigid.tnr.g++.4 b/examples/rigid/log.20Apr18.rigid.tnr.g++.4 deleted file mode 100644 index 28457f51ee4fef7fbc8db5d263e0abfa27bf8e61..0000000000000000000000000000000000000000 --- a/examples/rigid/log.20Apr18.rigid.tnr.g++.4 +++ /dev/null @@ -1,458 +0,0 @@ -LAMMPS (20 Apr 2018) - using 1 OpenMP thread(s) per MPI task -# Tethered nanorods - -atom_style molecular - -read_data data.rigid.tnr - orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 5600 atoms - scanning bonds ... - 1 = max bonds/atom - reading bonds ... - 1600 bonds - 2 = max # of 1-2 neighbors - 1 = max # of 1-3 neighbors - 1 = max # of 1-4 neighbors - 2 = max # of special neighbors - -# Specify bond parameters - -bond_style fene -bond_coeff 1 30.0 1.5 1.0 1.0 - -special_bonds fene - 2 = max # of 1-2 neighbors - 2 = max # of special neighbors - -# Specify initial velocities - -velocity all create 1.4 109345 - -# Specify rigid components - -group rods type 2 -4000 atoms in group rods -group tethers subtract all rods -1600 atoms in group tethers - -neigh_modify exclude molecule/intra rods delay 0 every 1 - -# Specify the pair potentials - -pair_style lj/cut 2.5 -pair_modify shift yes -pair_coeff * * 1.0 1.0 1.122 -pair_coeff 2 2 1.0 1.0 2.5 - -# Specify output - -thermo 100 -thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz -thermo_modify flush yes lost warn - -timestep 0.005 - -fix 1 rods rigid molecule -800 rigid bodies with 4000 atoms -fix 2 tethers nve -fix 3 all langevin 1.4 1.4 1.0 437624 - -run 5000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4, bins = 45 45 45 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 7.216 | 7.384 | 7.552 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 - 100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624 - 200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719 - 300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786 - 400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141 - 500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529 - 600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222 - 700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907 - 800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859 - 900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971 - 1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735 - 1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195 - 1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658 - 1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474 - 1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314 - 1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278431 - 1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699 - 1700 1.3612202 5.9676733 7.0368389 0.0001686213 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975 - 1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981 - 1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291 - 2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119435 -0.0036279901 - 2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978 - 2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521 - 2300 1.4048926 5.9444129 7.0478808 0.0062444035 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595 - 2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.00063825028 - 2500 1.4200762 5.9359254 7.0513193 0.002831965 7.1732722 62.244 62.244 62.244 -0.00030414188 0.0039571831 0.0048428539 - 2600 1.3876469 5.9249124 7.0148347 -0.0017777223 6.9382806 62.244 62.244 62.244 -0.00047616388 -0.0025484917 -0.0023085112 - 2700 1.4099941 5.916763 7.0242378 0.0070716262 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812867 0.0032048357 - 2800 1.4444643 5.9283432 7.0628925 0.0019400019 7.1464348 62.244 62.244 62.244 0.0014895075 0.0046367395 -0.0003062412 - 2900 1.3902832 5.9152516 7.0072446 -0.0021662211 6.9139606 62.244 62.244 62.244 -0.0012374413 -0.00056403267 -0.0046971892 - 3000 1.3711706 5.922146 6.999127 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093025 0.010147658 - 3100 1.3569137 5.9171753 6.9829583 -0.0028266781 6.861233 62.244 62.244 62.244 -0.0069507246 0.001008439 -0.0025377485 - 3200 1.4004275 5.905939 7.0058998 0.005439464 7.2401395 62.244 62.244 62.244 0.010352181 0.0057594129 0.00020679783 - 3300 1.3641217 5.9145275 6.985972 -0.0027212797 6.8687855 62.244 62.244 62.244 -0.00065933477 -0.0057712994 -0.0017332048 - 3400 1.3868722 5.9059546 6.9952684 0.0092591181 7.3939939 62.244 62.244 62.244 0.010690872 0.01075251 0.0063339724 - 3500 1.3939168 5.8992292 6.9940762 0.0074340103 7.3142071 62.244 62.244 62.244 0.010137319 0.0044252681 0.0077394433 - 3600 1.3982507 5.921946 7.020197 0.0056794467 7.2647712 62.244 62.244 62.244 0.0023367139 0.0080592038 0.0066424225 - 3700 1.4019908 5.9059954 7.007184 0.0065915246 7.291035 62.244 62.244 62.244 0.0049554227 0.010827006 0.0039921455 - 3800 1.3960735 5.9020788 6.9986197 0.0027763543 7.1181779 62.244 62.244 62.244 -0.0015907599 0.0025861989 0.007333624 - 3900 1.4352827 5.8986213 7.025959 0.0034983366 7.1766079 62.244 62.244 62.244 0.0030418079 0.002773833 0.0046793689 - 4000 1.4121839 5.9079032 7.017098 0.0050464926 7.2344152 62.244 62.244 62.244 0.0045546986 0.0064116168 0.0041731626 - 4100 1.3989613 5.9082377 7.0070468 0.00042898744 7.0255203 62.244 62.244 62.244 0.0025736361 0.0025182434 -0.0038049172 - 4200 1.3998851 5.8998106 6.9993454 0.0042770066 7.1835262 62.244 62.244 62.244 0.0013728904 0.0064694548 0.0049886746 - 4300 1.4076016 5.9044534 7.0100491 0.0066777871 7.2976147 62.244 62.244 62.244 0.0073579039 0.0048129651 0.0078624924 - 4400 1.3948857 5.9101851 7.0057931 0.0013429373 7.063624 62.244 62.244 62.244 -0.00084288143 0.0061856571 -0.0013139638 - 4500 1.4356157 5.8855608 7.01316 -0.0013707942 6.9541295 62.244 62.244 62.244 -0.0018523205 -0.0050195956 0.0027595334 - 4600 1.4148397 5.8957564 7.0070372 0.0072212968 7.318008 62.244 62.244 62.244 0.011376867 0.0074399971 0.0028470263 - 4700 1.3695106 5.8936708 6.969348 0.0017509017 7.0447471 62.244 62.244 62.244 -0.0061975951 0.0044076775 0.0070426225 - 4800 1.4142735 5.8887578 6.9995939 0.0081923232 7.35238 62.244 62.244 62.244 0.013343877 0.0054560473 0.0057770449 - 4900 1.4300042 5.8867398 7.0099315 0.0070875112 7.3151411 62.244 62.244 62.244 0.0080416381 0.0042409901 0.0089799056 - 5000 1.4286039 5.8964609 7.0185527 -0.003158533 6.8825368 62.244 62.244 62.244 0.0024975808 -0.0097503027 -0.0022228771 -Loop time of 3.4608 on 4 procs for 5000 steps with 5600 atoms - -Performance: 624133.913 tau/day, 1444.754 timesteps/s -98.0% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.083226 | 0.13336 | 0.18611 | 13.0 | 3.85 -Bond | 0.045169 | 0.066142 | 0.087486 | 7.8 | 1.91 -Neigh | 0.57772 | 0.57997 | 0.58211 | 0.3 | 16.76 -Comm | 0.19402 | 0.26217 | 0.32776 | 12.2 | 7.58 -Output | 0.0027087 | 0.0035715 | 0.0041978 | 0.9 | 0.10 -Modify | 2.1223 | 2.2156 | 2.2842 | 4.2 | 64.02 -Other | | 0.2 | | | 5.78 - -Nlocal: 1400 ave 1844 max 907 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 642 ave 714 max 581 min -Histogram: 1 1 0 0 0 0 1 0 0 1 -Neighs: 1307.25 ave 1883 max 682 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 5229 -Ave neighs/atom = 0.93375 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 762 -Dangerous builds = 0 - -# Replace fix rigid and fix langevin with new ones - -unfix 1 -unfix 3 - -fix 3 tethers langevin 1.4 1.4 1.0 198450 - -# Test different integrators for rods - -fix 1 rods rigid/nve molecule -800 rigid bodies with 4000 atoms -print "rigid/nve" -rigid/nve -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 5000 1.4286039 5.8964609 7.0185527 -0.017900244 6.2477142 62.244 62.244 62.244 -0.017934885 -0.027283526 -0.0084823215 - 5100 1.4251274 5.887521 7.0068821 0.0066290394 7.2923486 62.244 62.244 62.244 0.0033173534 0.0056467845 0.01092298 - 5200 1.4246222 5.8928547 7.0118192 -0.00025763331 7.0007247 62.244 62.244 62.244 -0.001891953 -0.0031121381 0.0042311911 - 5300 1.3905023 5.9024119 6.994577 0.0026824588 7.1100918 62.244 62.244 62.244 0.003106008 0.0040692376 0.00087213068 - 5400 1.4139617 5.8906493 7.0012405 0.003175173 7.137973 62.244 62.244 62.244 0.0034546577 0.003858524 0.0022123373 - 5500 1.4160473 5.8891813 7.0014106 0.0032907848 7.1431217 62.244 62.244 62.244 0.0014909385 0.0067546452 0.0016267707 - 5600 1.4185962 5.8932473 7.0074786 0.013015823 7.5679792 62.244 62.244 62.244 0.011297248 0.011426835 0.016323387 - 5700 1.4115847 5.892193 7.0009171 0.0080660065 7.3482637 62.244 62.244 62.244 0.0096534077 0.004127271 0.010417341 - 5800 1.3920238 5.8874957 6.9808558 0.0087013878 7.3555639 62.244 62.244 62.244 0.0070865796 0.0093328615 0.0096847223 - 5900 1.389416 5.8996657 6.9909775 0.0053218583 7.2201528 62.244 62.244 62.244 0.0050547275 0.0054113274 0.0054995198 - 6000 1.4079053 5.8795437 6.9853779 0.0066005053 7.2696156 62.244 62.244 62.244 0.0087434104 0.0013589366 0.0096991689 -Loop time of 0.793224 on 4 procs for 1000 steps with 5600 atoms - -Performance: 544612.641 tau/day, 1260.677 timesteps/s -98.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.018101 | 0.036068 | 0.051689 | 7.6 | 4.55 -Bond | 0.0083735 | 0.013206 | 0.017318 | 3.6 | 1.66 -Neigh | 0.12864 | 0.1293 | 0.13002 | 0.1 | 16.30 -Comm | 0.037184 | 0.056407 | 0.077999 | 7.4 | 7.11 -Output | 0.00048971 | 0.00072509 | 0.00083923 | 0.0 | 0.09 -Modify | 0.49526 | 0.51293 | 0.52997 | 2.2 | 64.66 -Other | | 0.04459 | | | 5.62 - -Nlocal: 1400 ave 1844 max 884 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 713.5 ave 818 max 656 min -Histogram: 1 1 1 0 0 0 0 0 0 1 -Neighs: 1315 ave 1956 max 573 min -Histogram: 1 0 1 0 0 0 0 0 0 2 - -Total # of neighbors = 5260 -Ave neighs/atom = 0.939286 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 156 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 -800 rigid bodies with 4000 atoms -print "rigid/nvt" -rigid/nvt -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 6000 1.4079053 5.8795437 6.9853779 0.010184208 7.4239406 62.244 62.244 62.244 0.0015995549 0.064769849 -0.035816779 - 6100 1.4031886 5.8721732 6.9743027 0.0039601 7.1448365 62.244 62.244 62.244 0.0019177243 0.0048575488 0.005105027 - 6200 1.4078378 5.8813987 6.9871798 -0.0019043091 6.9051745 62.244 62.244 62.244 -0.0012543967 -0.0035545317 -0.00090399881 - 6300 1.3898748 5.8818577 6.97353 0.0050781011 7.1922083 62.244 62.244 62.244 0.0037642013 0.0035169519 0.0079531499 - 6400 1.3901345 5.8620878 6.953964 -0.0013161864 6.897285 62.244 62.244 62.244 0.0024166375 -0.0023907165 -0.0039744801 - 6500 1.3990792 5.8647534 6.9636551 0.0025190902 7.0721348 62.244 62.244 62.244 0.003080505 -0.00072200043 0.0051987659 - 6600 1.3802747 5.8639204 6.9480523 0.0030906745 7.0811461 62.244 62.244 62.244 0.0041979458 0.0059358092 -0.00086173155 - 6700 1.392968 5.8692368 6.9633385 0.00060394401 6.9893462 62.244 62.244 62.244 0.0037955666 0.00058857296 -0.0025723075 - 6800 1.4139599 5.8777321 6.9883218 0.0064457022 7.2658932 62.244 62.244 62.244 0.0066202313 0.0077537688 0.0049631066 - 6900 1.3913822 5.8914016 6.9842578 0.0012411779 7.0377066 62.244 62.244 62.244 -0.0029791199 0.0027656154 0.0039370381 - 7000 1.4203244 5.8676225 6.9832112 0.0053040447 7.2116194 62.244 62.244 62.244 0.0024159021 0.0053958945 0.0081003375 -Loop time of 0.812983 on 4 procs for 1000 steps with 5600 atoms - -Performance: 531376.713 tau/day, 1230.039 timesteps/s -98.2% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.020489 | 0.038507 | 0.054352 | 7.9 | 4.74 -Bond | 0.0086164 | 0.013153 | 0.017908 | 3.5 | 1.62 -Neigh | 0.13205 | 0.13275 | 0.13353 | 0.1 | 16.33 -Comm | 0.039251 | 0.05774 | 0.079146 | 7.7 | 7.10 -Output | 0.00057149 | 0.00076026 | 0.00087905 | 0.0 | 0.09 -Modify | 0.51332 | 0.52873 | 0.54512 | 2.1 | 65.04 -Other | | 0.04134 | | | 5.09 - -Nlocal: 1400 ave 1861 max 953 min -Histogram: 2 0 0 0 0 0 0 0 1 1 -Nghost: 732.5 ave 799 max 634 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Neighs: 1478.5 ave 2087 max 852 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 5914 -Ave neighs/atom = 1.05607 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 154 -Dangerous builds = 0 -unfix 1 - -compute myTemp all temp - -fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all -800 rigid bodies with 4000 atoms -print "rigid/npt iso" -rigid/npt iso -fix_modify 1 temp myTemp - -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 7000 1.4203244 5.8676225 6.9832112 -0.040722281 5.2295869 62.244 62.244 62.244 -0.12474488 0.041369653 -0.038791619 - 7100 1.4820526 5.8454198 7.0094927 0.013935005 7.4687465 56.934813 56.934813 56.934813 0.011753675 0.011015866 0.019035475 - 7200 1.5504398 5.8024995 7.0202869 0.023075447 7.5454178 50.323226 50.323226 50.323226 0.02128889 0.024383628 0.023553823 - 7300 1.5422614 5.7803177 6.9916814 0.022398755 7.3670099 45.442117 45.442117 45.442117 0.011815608 0.027421849 0.027958808 - 7400 1.5762224 5.7500188 6.988057 0.044637382 7.5673845 41.732187 41.732187 41.732187 0.045858714 0.035776277 0.052277154 - 7500 1.5734284 5.7222605 6.9581042 0.029862564 7.2743396 38.996336 38.996336 38.996336 0.024440229 0.034455527 0.030691934 - 7600 1.5572312 5.6929606 6.9160823 0.050216724 7.366563 36.898208 36.898208 36.898208 0.059366814 0.056376093 0.034907266 - 7700 1.5225653 5.659289 6.8551824 0.042054552 7.1814902 35.15611 35.15611 35.15611 0.043735305 0.039349247 0.043079104 - 7800 1.5081978 5.629903 6.8145116 0.057013188 7.2106251 33.885255 33.885255 33.885255 0.055017894 0.053733429 0.062288242 - 7900 1.4721367 5.5821237 6.7384082 0.067262555 7.1645957 32.860322 32.860322 32.860322 0.097134972 0.066643481 0.03800921 - 8000 1.4710105 5.5302806 6.6856805 0.054118027 7.0029681 32.020862 32.020862 32.020862 0.039052412 0.059044234 0.064257435 -Loop time of 1.47728 on 4 procs for 1000 steps with 5600 atoms - -Performance: 292430.022 tau/day, 676.921 timesteps/s -98.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.064968 | 0.10073 | 0.1395 | 10.5 | 6.82 -Bond | 0.014031 | 0.019927 | 0.02572 | 3.7 | 1.35 -Neigh | 0.52043 | 0.52145 | 0.52214 | 0.1 | 35.30 -Comm | 0.069327 | 0.11344 | 0.15499 | 11.3 | 7.68 -Output | 0.00045276 | 0.00050163 | 0.00058174 | 0.0 | 0.03 -Modify | 0.65598 | 0.67559 | 0.69898 | 2.4 | 45.73 -Other | | 0.04563 | | | 3.09 - -Nlocal: 1400 ave 1711 max 1074 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 1617 ave 1748 max 1514 min -Histogram: 1 0 0 2 0 0 0 0 0 1 -Neighs: 6221.75 ave 8875 max 3829 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 24887 -Ave neighs/atom = 4.44411 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 340 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all -800 rigid bodies with 4000 atoms -print "rigid/npt x" -rigid/npt x -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.227 | 7.408 | 7.596 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 8000 1.4710105 5.5302806 6.6856805 0.19181859 7.81029 32.020862 32.020862 32.020862 0.26866704 0.14123342 0.16555531 - 8100 1.47531 5.5300767 6.6888537 0.072844262 7.1138998 31.868578 32.020862 32.020862 0.090224787 0.062332105 0.065975895 - 8200 1.448408 5.51143 6.6490768 0.069870568 7.0519422 31.491082 32.020862 32.020862 0.087940256 0.058037199 0.063634249 - 8300 1.4057002 5.4923673 6.5964694 0.065508742 6.9688194 31.043742 32.020862 32.020862 0.079268242 0.048811269 0.068446714 - 8400 1.3991297 5.4626242 6.5615657 -0.017027709 6.4660067 30.650474 32.020862 32.020862 0.0088006578 -0.001632039 -0.058251747 - 8500 1.4126457 5.4676374 6.5771949 0.012615987 6.6471389 30.279686 32.020862 32.020862 0.010145607 0.017449486 0.010252867 - 8600 1.4250925 5.4367644 6.5560982 0.057260287 6.8682646 29.775194 32.020862 32.020862 0.05660339 0.10551068 0.0096667873 - 8700 1.4259617 5.431439 6.5514555 0.060058224 6.8743509 29.36374 32.020862 32.020862 0.059243843 0.040552126 0.080378702 - 8800 1.4336545 5.3949149 6.5209738 0.052324111 6.7965365 28.763424 32.020862 32.020862 0.02607362 0.067534725 0.063363987 - 8900 1.4228767 5.3718196 6.489413 0.04039784 6.6975045 28.133143 32.020862 32.020862 0.038493401 0.059136317 0.023563801 - 9000 1.3840335 5.3851579 6.4722421 0.055356171 6.7513156 27.534332 32.020862 32.020862 0.067391117 0.061540537 0.03713686 -Loop time of 1.41644 on 4 procs for 1000 steps with 5600 atoms - -Performance: 304989.819 tau/day, 705.995 timesteps/s -98.1% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.111 | 0.15928 | 0.20768 | 11.1 | 11.25 -Bond | 0.014816 | 0.020169 | 0.024592 | 3.1 | 1.42 -Neigh | 0.40146 | 0.40175 | 0.40221 | 0.0 | 28.36 -Comm | 0.063586 | 0.11635 | 0.16698 | 14.1 | 8.21 -Output | 0.00045538 | 0.00050312 | 0.00063586 | 0.0 | 0.04 -Modify | 0.66405 | 0.67875 | 0.69575 | 1.6 | 47.92 -Other | | 0.03963 | | | 2.80 - -Nlocal: 1400 ave 1641 max 1120 min -Histogram: 1 0 1 0 0 0 0 0 0 2 -Nghost: 1593.5 ave 1674 max 1480 min -Histogram: 1 0 0 1 0 0 0 0 0 2 -Neighs: 7766.25 ave 10004 max 5618 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 31065 -Ave neighs/atom = 5.54732 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 168 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all -800 rigid bodies with 4000 atoms -print "rigid/nph iso" -rigid/nph iso -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.228 | 7.409 | 7.596 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 9000 1.3840335 5.3851579 6.4722421 0.16503405 7.3042475 27.534332 32.020862 32.020862 0.18505216 0.10781406 0.20223595 - 9100 1.3884253 5.3614209 6.4519546 -0.00091586458 6.4474179 27.373411 31.83372 31.83372 0.022761165 -0.0041100422 -0.021398716 - 9200 1.420492 5.3303864 6.4461068 0.059143817 6.7274082 27.005021 31.405303 31.405303 0.083033013 0.062389471 0.032008967 - 9300 1.4715513 5.2993502 6.4551749 -0.0012173753 6.4496031 26.66115 31.005402 31.005402 3.6757409e-05 -0.035942133 0.03225325 - 9400 1.446323 5.2997487 6.4357579 0.089723486 6.8324557 26.355721 30.650205 30.650205 0.074549411 0.091827859 0.10279319 - 9500 1.4429552 5.2778071 6.4111711 0.074185245 6.7328342 26.184941 30.451597 30.451597 0.081909739 0.072238574 0.068407422 - 9600 1.4570864 5.2601352 6.4045984 0.0580315 6.6544318 26.122769 30.379295 30.379295 0.060115487 0.027228888 0.086750125 - 9700 1.4421488 5.2741205 6.4068511 0.044711738 6.5981759 26.069954 30.317874 30.317874 0.093367845 0.025219144 0.015548226 - 9800 1.4305027 5.2831767 6.4067599 0.064007051 6.6787519 26.009567 30.247648 30.247648 0.1207317 0.021857174 0.049432283 - 9900 1.4457473 5.2513943 6.3869514 0.016264617 6.4551575 25.895064 30.114487 30.114487 0.055652525 0.015908352 -0.022767026 - 10000 1.4739193 5.2108898 6.3685744 0.066079547 6.6416503 25.768894 29.967759 29.967759 0.059174033 0.048716715 0.090347892 -Loop time of 1.47405 on 4 procs for 1000 steps with 5600 atoms - -Performance: 293069.938 tau/day, 678.403 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.14109 | 0.19261 | 0.2429 | 10.7 | 13.07 -Bond | 0.015511 | 0.020164 | 0.023957 | 2.5 | 1.37 -Neigh | 0.43698 | 0.43723 | 0.43759 | 0.0 | 29.66 -Comm | 0.064379 | 0.1184 | 0.17429 | 14.5 | 8.03 -Output | 0.00053048 | 0.00056964 | 0.00067139 | 0.0 | 0.04 -Modify | 0.65413 | 0.66598 | 0.68039 | 1.3 | 45.18 -Other | | 0.0391 | | | 2.65 - -Nlocal: 1400 ave 1629 max 1159 min -Histogram: 1 1 0 0 0 0 0 0 0 2 -Nghost: 1760.25 ave 1871 max 1635 min -Histogram: 1 0 0 1 0 0 0 1 0 1 -Neighs: 9467.75 ave 11967 max 6712 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 37871 -Ave neighs/atom = 6.76268 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 163 -Dangerous builds = 0 -unfix 1 - -fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all -800 rigid bodies with 4000 atoms -print "rigid/nph xy couple" -rigid/nph xy couple -run 1000 -Per MPI rank memory allocation (min/avg/max) = 7.229 | 7.413 | 7.597 Mbytes -Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz - 10000 1.4739193 5.2108898 6.3685744 0.15675952 7.0163882 25.768894 29.967759 29.967759 0.15485552 -0.045372029 0.36079506 - 10100 1.450711 5.2108741 6.3503298 0.0083383764 6.3849239 25.819477 30.026584 29.967759 0.0025039775 -0.0028716599 0.025382812 - 10200 1.4627819 5.2187046 6.3676414 0.031215755 6.4961258 25.717327 29.907789 29.967759 0.04657158 0.0023172248 0.044758461 - 10300 1.4689915 5.2231223 6.3769364 0.094530779 6.7645053 25.667024 29.84929 29.967759 0.10402187 0.089461211 0.090109255 - 10400 1.465366 5.211321 6.3622875 0.057765151 6.5976168 25.585426 29.754396 29.967759 0.025724468 0.03148259 0.1160884 - 10500 1.4206144 5.2096595 6.325476 0.029618225 6.4439115 25.348314 29.478648 29.967759 0.016757876 -0.021974627 0.094071428 - 10600 1.4490516 5.1686358 6.3067882 0.10186675 6.705618 25.082174 29.169143 29.967759 0.13985672 0.13649813 0.029245401 - 10700 1.42637 5.1516578 6.271995 0.12577606 6.7554051 24.851151 28.900476 29.967759 0.099699897 0.11678127 0.16084703 - 10800 1.4675204 5.1334029 6.2860615 0.054610838 6.494291 24.752517 28.78577 29.967759 0.018006539 0.090588468 0.055237507 - 10900 1.4312627 5.1332052 6.2573854 -0.0020120377 6.2496947 24.782913 28.821119 29.967759 -0.0035770106 0.047436898 -0.049896 - 11000 1.3986074 5.1272068 6.225738 0.045641244 6.3993661 24.72401 28.752618 29.967759 0.052336235 0.073561738 0.011025759 -Loop time of 1.50406 on 4 procs for 1000 steps with 5600 atoms - -Performance: 287222.965 tau/day, 664.868 timesteps/s -98.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.16856 | 0.21287 | 0.26569 | 9.4 | 14.15 -Bond | 0.016815 | 0.020397 | 0.023304 | 1.9 | 1.36 -Neigh | 0.44152 | 0.44161 | 0.44172 | 0.0 | 29.36 -Comm | 0.067729 | 0.1232 | 0.16886 | 13.0 | 8.19 -Output | 0.00045419 | 0.00048572 | 0.0005734 | 0.0 | 0.03 -Modify | 0.6568 | 0.66799 | 0.6841 | 1.3 | 44.41 -Other | | 0.0375 | | | 2.49 - -Nlocal: 1400 ave 1605 max 1229 min -Histogram: 1 1 0 0 0 0 0 1 0 1 -Nghost: 1859 ave 1964 max 1718 min -Histogram: 1 0 0 0 0 1 0 1 0 1 -Neighs: 10208.2 ave 13091 max 7670 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 40833 -Ave neighs/atom = 7.29161 -Ave special neighs/atom = 0.571429 -Neighbor list builds = 160 -Dangerous builds = 0 - -Total wall time: 0:00:10 diff --git a/examples/rigid/log.20Apr18.rigid.atomfile.g++.4 b/examples/rigid/log.27Nov18.rigid.atomfile.g++.1 similarity index 90% rename from examples/rigid/log.20Apr18.rigid.atomfile.g++.4 rename to examples/rigid/log.27Nov18.rigid.atomfile.g++.1 index 70f86f32bbee23abe600df2cf540dd2624d5292e..e3e539eadaa3aac09a111f187571c5ad8cd73222 100644 --- a/examples/rigid/log.20Apr18.rigid.atomfile.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.atomfile.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -10,7 +10,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms @@ -106,7 +106,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.174 | 4.455 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.109 | 4.109 | 4.109 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -160,8 +160,8 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2600 16738.427 -7.972284e-05 0 5269.5046 14.510657 + 2650 16733.017 1.7051479 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 @@ -169,7 +169,7 @@ Step Temp E_pair E_mol TotEng Press 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3050 16715.332 7.2419352 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 @@ -179,7 +179,7 @@ Step Temp E_pair E_mol TotEng Press 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3550 16713.405 7.8460621 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934368 0 5269.4889 12.025288 @@ -277,8 +277,8 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690664 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 + 8450 16738.473 -0.00039690666 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646804 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532811 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -298,38 +298,38 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652437 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156159 0 5269.5203 12.011611 - 9600 16738.549 -0.026814369 0 5269.5163 12.011415 + 9500 16738.481 -0.00037652434 0 5269.5216 12.011692 + 9550 16738.493 -0.005315616 0 5269.5203 12.011611 + 9600 16738.549 -0.026814368 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589887 0 5269.4979 12.062708 - 9750 16738.013 0.135501 0 5269.5101 11.407245 - 9800 16738.512 -0.011620329 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270548 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984569 0 5269.5242 11.395084 + 9700 16735.041 1.0589885 0 5269.4979 12.062708 + 9750 16738.013 0.13550123 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270523 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984554 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.191483 on 4 procs for 10000 steps with 81 atoms +Loop time of 0.153749 on 1 procs for 10000 steps with 81 atoms -Performance: 451214.099 tau/day, 52223.854 timesteps/s -96.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 561955.786 tau/day, 65041.179 timesteps/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0024264 | 0.0036595 | 0.0042815 | 1.2 | 1.91 -Neigh | 0.011347 | 0.012011 | 0.013367 | 0.7 | 6.27 -Comm | 0.081701 | 0.083476 | 0.087947 | 0.9 | 43.59 -Output | 0.0042565 | 0.0045614 | 0.0053556 | 0.7 | 2.38 -Modify | 0.075719 | 0.078165 | 0.080737 | 0.7 | 40.82 -Other | | 0.009611 | | | 5.02 +Pair | 0.0098538 | 0.0098538 | 0.0098538 | 0.0 | 6.41 +Neigh | 0.040308 | 0.040308 | 0.040308 | 0.0 | 26.22 +Comm | 0.013034 | 0.013034 | 0.013034 | 0.0 | 8.48 +Output | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 1.12 +Modify | 0.083709 | 0.083709 | 0.083709 | 0.0 | 54.45 +Other | | 0.005123 | | | 3.33 -Nlocal: 20.25 ave 38 max 3 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 27.25 ave 48 max 13 min -Histogram: 1 0 1 1 0 0 0 0 0 1 +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.atomfile.g++.1 b/examples/rigid/log.27Nov18.rigid.atomfile.g++.4 similarity index 92% rename from examples/rigid/log.20Apr18.rigid.atomfile.g++.1 rename to examples/rigid/log.27Nov18.rigid.atomfile.g++.4 index c66711c41c26e15490051359a8990e3c6fbd402b..1e287661017006cf1ba1fec6d2cd6349bd470e6f 100644 --- a/examples/rigid/log.20Apr18.rigid.atomfile.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.atomfile.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -10,7 +10,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid + 1 by 2 by 2 MPI processor grid reading atoms ... 81 atoms @@ -106,7 +106,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.109 | 4.109 | 4.109 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.174 | 4.455 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -160,7 +160,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -182,7 +182,7 @@ Step Temp E_pair E_mol TotEng Press 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3700 16738.602 -0.070934368 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 @@ -278,7 +278,7 @@ Step Temp E_pair E_mol TotEng Press 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -299,37 +299,37 @@ Step Temp E_pair E_mol TotEng Press 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 + 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589893 0 5269.4979 12.062708 - 9750 16738.013 0.13550102 0 5269.5101 11.407246 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550109 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270507 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984555 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.140447 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.202963 on 4 procs for 10000 steps with 81 atoms -Performance: 615179.112 tau/day, 71201.286 timesteps/s -98.2% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 425693.239 tau/day, 49270.051 timesteps/s +89.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.010351 | 0.010351 | 0.010351 | 0.0 | 7.37 -Neigh | 0.036597 | 0.036597 | 0.036597 | 0.0 | 26.06 -Comm | 0.0092356 | 0.0092356 | 0.0092356 | 0.0 | 6.58 -Output | 0.0023856 | 0.0023856 | 0.0023856 | 0.0 | 1.70 -Modify | 0.07586 | 0.07586 | 0.07586 | 0.0 | 54.01 -Other | | 0.006017 | | | 4.28 +Pair | 0.0025978 | 0.0033882 | 0.0042055 | 1.0 | 1.67 +Neigh | 0.012025 | 0.013416 | 0.01623 | 1.4 | 6.61 +Comm | 0.080375 | 0.087468 | 0.090782 | 1.4 | 43.10 +Output | 0.0031407 | 0.0039954 | 0.0065427 | 2.3 | 1.97 +Modify | 0.086613 | 0.087285 | 0.087619 | 0.1 | 43.01 +Other | | 0.00741 | | | 3.65 -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 84 ave 84 max 84 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.atomvar.g++.4 b/examples/rigid/log.27Nov18.rigid.atomvar.g++.1 similarity index 90% rename from examples/rigid/log.20Apr18.rigid.atomvar.g++.4 rename to examples/rigid/log.27Nov18.rigid.atomvar.g++.1 index 76344d09952c3346a80847688e6398edebf5d765..58834ebf3d50d0e1fe6c819810239f57bdef3bc2 100644 --- a/examples/rigid/log.20Apr18.rigid.atomvar.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.atomvar.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -10,7 +10,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms @@ -106,7 +106,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.955 | 4.049 | 4.33 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.984 | 3.984 | 3.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -160,8 +160,8 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2600 16738.427 -7.972284e-05 0 5269.5046 14.510657 + 2650 16733.017 1.7051479 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 @@ -169,7 +169,7 @@ Step Temp E_pair E_mol TotEng Press 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3050 16715.332 7.2419352 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 @@ -179,7 +179,7 @@ Step Temp E_pair E_mol TotEng Press 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3550 16713.405 7.8460621 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934368 0 5269.4889 12.025288 @@ -277,8 +277,8 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690664 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 + 8450 16738.473 -0.00039690666 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646804 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532811 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -298,38 +298,38 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652437 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156159 0 5269.5203 12.011611 - 9600 16738.549 -0.026814369 0 5269.5163 12.011415 + 9500 16738.481 -0.00037652434 0 5269.5216 12.011692 + 9550 16738.493 -0.005315616 0 5269.5203 12.011611 + 9600 16738.549 -0.026814368 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589887 0 5269.4979 12.062708 - 9750 16738.013 0.135501 0 5269.5101 11.407245 - 9800 16738.512 -0.011620329 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270548 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984569 0 5269.5242 11.395084 + 9700 16735.041 1.0589885 0 5269.4979 12.062708 + 9750 16738.013 0.13550123 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270523 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984554 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.202733 on 4 procs for 10000 steps with 81 atoms +Loop time of 0.15622 on 1 procs for 10000 steps with 81 atoms -Performance: 426175.966 tau/day, 49325.922 timesteps/s -96.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 553065.489 tau/day, 64012.209 timesteps/s +95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0025222 | 0.0037088 | 0.0044038 | 1.2 | 1.83 -Neigh | 0.01135 | 0.012003 | 0.013654 | 0.9 | 5.92 -Comm | 0.088217 | 0.089948 | 0.091659 | 0.4 | 44.37 -Output | 0.0044014 | 0.0047023 | 0.0055132 | 0.7 | 2.32 -Modify | 0.080218 | 0.082638 | 0.084872 | 0.6 | 40.76 -Other | | 0.009733 | | | 4.80 +Pair | 0.0098181 | 0.0098181 | 0.0098181 | 0.0 | 6.28 +Neigh | 0.040912 | 0.040912 | 0.040912 | 0.0 | 26.19 +Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 8.39 +Output | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 1.04 +Modify | 0.085361 | 0.085361 | 0.085361 | 0.0 | 54.64 +Other | | 0.005387 | | | 3.45 -Nlocal: 20.25 ave 38 max 3 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 27.25 ave 48 max 13 min -Histogram: 1 0 1 1 0 0 0 0 0 1 +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.atomvar.g++.1 b/examples/rigid/log.27Nov18.rigid.atomvar.g++.4 similarity index 92% rename from examples/rigid/log.20Apr18.rigid.atomvar.g++.1 rename to examples/rigid/log.27Nov18.rigid.atomvar.g++.4 index 99098d04d21db9221011b9f511c469eb180e213f..42b8a5276805674f32271548cc012d23fee8fe3e 100644 --- a/examples/rigid/log.20Apr18.rigid.atomvar.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.atomvar.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -10,7 +10,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid + 1 by 2 by 2 MPI processor grid reading atoms ... 81 atoms @@ -106,7 +106,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.984 | 3.984 | 3.984 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.955 | 4.049 | 4.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -160,7 +160,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -182,7 +182,7 @@ Step Temp E_pair E_mol TotEng Press 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3700 16738.602 -0.070934368 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 @@ -278,7 +278,7 @@ Step Temp E_pair E_mol TotEng Press 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -299,37 +299,37 @@ Step Temp E_pair E_mol TotEng Press 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 + 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589893 0 5269.4979 12.062708 - 9750 16738.013 0.13550102 0 5269.5101 11.407246 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550109 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270507 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984555 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.139024 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.199799 on 4 procs for 10000 steps with 81 atoms -Performance: 621477.474 tau/day, 71930.263 timesteps/s -99.0% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 432434.078 tau/day, 50050.241 timesteps/s +91.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.010292 | 0.010292 | 0.010292 | 0.0 | 7.40 -Neigh | 0.036968 | 0.036968 | 0.036968 | 0.0 | 26.59 -Comm | 0.0091348 | 0.0091348 | 0.0091348 | 0.0 | 6.57 -Output | 0.0024047 | 0.0024047 | 0.0024047 | 0.0 | 1.73 -Modify | 0.074017 | 0.074017 | 0.074017 | 0.0 | 53.24 -Other | | 0.006207 | | | 4.46 +Pair | 0.002665 | 0.0034567 | 0.0040557 | 0.9 | 1.73 +Neigh | 0.012185 | 0.013168 | 0.014083 | 0.8 | 6.59 +Comm | 0.079331 | 0.082804 | 0.084927 | 0.7 | 41.44 +Output | 0.0031595 | 0.0039212 | 0.0061827 | 2.1 | 1.96 +Modify | 0.088465 | 0.090202 | 0.091938 | 0.4 | 45.15 +Other | | 0.006247 | | | 3.13 -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 84 ave 84 max 84 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.early.g++.4 b/examples/rigid/log.27Nov18.rigid.early.g++.1 similarity index 90% rename from examples/rigid/log.20Apr18.rigid.early.g++.4 rename to examples/rigid/log.27Nov18.rigid.early.g++.1 index c9513a211e9fbc42cfb70bea162e3791cbd98abc..3c8022423ff55feb6a0adbc9a2293455f9c320bc 100644 --- a/examples/rigid/log.20Apr18.rigid.early.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.early.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -9,7 +9,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms @@ -105,7 +105,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -159,8 +159,8 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2600 16738.427 -7.972284e-05 0 5269.5046 14.510657 + 2650 16733.017 1.7051479 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 @@ -168,7 +168,7 @@ Step Temp E_pair E_mol TotEng Press 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3050 16715.332 7.2419352 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 @@ -178,7 +178,7 @@ Step Temp E_pair E_mol TotEng Press 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3550 16713.405 7.8460621 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934368 0 5269.4889 12.025288 @@ -276,8 +276,8 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690664 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 + 8450 16738.473 -0.00039690666 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646804 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532811 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -297,38 +297,38 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652437 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156159 0 5269.5203 12.011611 - 9600 16738.549 -0.026814369 0 5269.5163 12.011415 + 9500 16738.481 -0.00037652434 0 5269.5216 12.011692 + 9550 16738.493 -0.005315616 0 5269.5203 12.011611 + 9600 16738.549 -0.026814368 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589887 0 5269.4979 12.062708 - 9750 16738.013 0.135501 0 5269.5101 11.407245 - 9800 16738.512 -0.011620329 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270548 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984569 0 5269.5242 11.395084 + 9700 16735.041 1.0589885 0 5269.4979 12.062708 + 9750 16738.013 0.13550123 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270523 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984554 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.170899 on 4 procs for 10000 steps with 81 atoms +Loop time of 0.152593 on 1 procs for 10000 steps with 81 atoms -Performance: 505560.431 tau/day, 58513.939 timesteps/s -96.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 566210.692 tau/day, 65533.645 timesteps/s +96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0024047 | 0.0038016 | 0.0044513 | 1.3 | 2.22 -Neigh | 0.011313 | 0.012043 | 0.013355 | 0.7 | 7.05 -Comm | 0.066761 | 0.069035 | 0.071617 | 0.7 | 40.40 -Output | 0.0038884 | 0.0041398 | 0.0048923 | 0.7 | 2.42 -Modify | 0.071143 | 0.072567 | 0.074478 | 0.4 | 42.46 -Other | | 0.009313 | | | 5.45 +Pair | 0.0098324 | 0.0098324 | 0.0098324 | 0.0 | 6.44 +Neigh | 0.040376 | 0.040376 | 0.040376 | 0.0 | 26.46 +Comm | 0.012246 | 0.012246 | 0.012246 | 0.0 | 8.03 +Output | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 1.05 +Modify | 0.083605 | 0.083605 | 0.083605 | 0.0 | 54.79 +Other | | 0.00493 | | | 3.23 -Nlocal: 20.25 ave 38 max 3 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 27.25 ave 48 max 13 min -Histogram: 1 0 1 1 0 0 0 0 0 1 +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.early.g++.1 b/examples/rigid/log.27Nov18.rigid.early.g++.4 similarity index 92% rename from examples/rigid/log.20Apr18.rigid.early.g++.1 rename to examples/rigid/log.27Nov18.rigid.early.g++.4 index 5402647b9814753bbcfd831d54d12823586a59f1..91f091b79997b12f6b7f2f8b3f9447913afa217f 100644 --- a/examples/rigid/log.20Apr18.rigid.early.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.early.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -9,7 +9,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid + 1 by 2 by 2 MPI processor grid reading atoms ... 81 atoms @@ -105,7 +105,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -159,7 +159,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -181,7 +181,7 @@ Step Temp E_pair E_mol TotEng Press 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3700 16738.602 -0.070934368 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 @@ -277,7 +277,7 @@ Step Temp E_pair E_mol TotEng Press 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -298,37 +298,37 @@ Step Temp E_pair E_mol TotEng Press 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 + 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589893 0 5269.4979 12.062708 - 9750 16738.013 0.13550102 0 5269.5101 11.407246 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550109 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270507 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984555 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.142284 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.198859 on 4 procs for 10000 steps with 81 atoms -Performance: 607236.588 tau/day, 70282.013 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 434479.274 tau/day, 50286.953 timesteps/s +91.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.010693 | 0.010693 | 0.010693 | 0.0 | 7.52 -Neigh | 0.037908 | 0.037908 | 0.037908 | 0.0 | 26.64 -Comm | 0.0087049 | 0.0087049 | 0.0087049 | 0.0 | 6.12 -Output | 0.0025849 | 0.0025849 | 0.0025849 | 0.0 | 1.82 -Modify | 0.076329 | 0.076329 | 0.076329 | 0.0 | 53.65 -Other | | 0.006064 | | | 4.26 +Pair | 0.002526 | 0.0034331 | 0.0041001 | 1.0 | 1.73 +Neigh | 0.012097 | 0.013092 | 0.013992 | 0.8 | 6.58 +Comm | 0.075266 | 0.07972 | 0.084679 | 1.2 | 40.09 +Output | 0.0030892 | 0.0043746 | 0.0081537 | 3.3 | 2.20 +Modify | 0.088037 | 0.091924 | 0.095021 | 0.9 | 46.23 +Other | | 0.006316 | | | 3.18 -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 84 ave 84 max 84 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.g++.4 b/examples/rigid/log.27Nov18.rigid.g++.1 similarity index 90% rename from examples/rigid/log.20Apr18.rigid.g++.4 rename to examples/rigid/log.27Nov18.rigid.g++.1 index ff72c213edb53af7c1d29d67f70410453e144ca6..9dff20206912536bd4213d629a3a856056e58e9a 100644 --- a/examples/rigid/log.20Apr18.rigid.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -9,7 +9,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms @@ -103,7 +103,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -157,8 +157,8 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2600 16738.427 -7.972284e-05 0 5269.5046 14.510657 + 2650 16733.017 1.7051479 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 @@ -166,7 +166,7 @@ Step Temp E_pair E_mol TotEng Press 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3050 16715.332 7.2419352 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 @@ -176,7 +176,7 @@ Step Temp E_pair E_mol TotEng Press 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3550 16713.405 7.8460621 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934368 0 5269.4889 12.025288 @@ -274,8 +274,8 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690664 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 + 8450 16738.473 -0.00039690666 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646804 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532811 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -295,38 +295,38 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652437 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156159 0 5269.5203 12.011611 - 9600 16738.549 -0.026814369 0 5269.5163 12.011415 + 9500 16738.481 -0.00037652434 0 5269.5216 12.011692 + 9550 16738.493 -0.005315616 0 5269.5203 12.011611 + 9600 16738.549 -0.026814368 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589887 0 5269.4979 12.062708 - 9750 16738.013 0.135501 0 5269.5101 11.407245 - 9800 16738.512 -0.011620329 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270548 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984569 0 5269.5242 11.395084 + 9700 16735.041 1.0589885 0 5269.4979 12.062708 + 9750 16738.013 0.13550123 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270523 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984554 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.194532 on 4 procs for 10000 steps with 81 atoms +Loop time of 0.152143 on 1 procs for 10000 steps with 81 atoms -Performance: 444142.918 tau/day, 51405.430 timesteps/s -96.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 567885.005 tau/day, 65727.431 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0025368 | 0.003831 | 0.0045376 | 1.2 | 1.97 -Neigh | 0.011299 | 0.012014 | 0.013005 | 0.6 | 6.18 -Comm | 0.081939 | 0.084112 | 0.087817 | 0.8 | 43.24 -Output | 0.0044608 | 0.0047221 | 0.0053811 | 0.6 | 2.43 -Modify | 0.078212 | 0.080219 | 0.082467 | 0.7 | 41.24 -Other | | 0.009634 | | | 4.95 +Pair | 0.0097773 | 0.0097773 | 0.0097773 | 0.0 | 6.43 +Neigh | 0.040602 | 0.040602 | 0.040602 | 0.0 | 26.69 +Comm | 0.012049 | 0.012049 | 0.012049 | 0.0 | 7.92 +Output | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 1.06 +Modify | 0.083104 | 0.083104 | 0.083104 | 0.0 | 54.62 +Other | | 0.004994 | | | 3.28 -Nlocal: 20.25 ave 38 max 3 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 27.25 ave 48 max 13 min -Histogram: 1 0 1 1 0 0 0 0 0 1 +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.g++.1 b/examples/rigid/log.27Nov18.rigid.g++.4 similarity index 92% rename from examples/rigid/log.20Apr18.rigid.g++.1 rename to examples/rigid/log.27Nov18.rigid.g++.4 index ca76376e320f83b2172b8d71b901e500c6b9314f..36e602f1f1d7c077b6ab15352eb0540880d38596 100644 --- a/examples/rigid/log.20Apr18.rigid.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -9,7 +9,7 @@ pair_style lj/cut 2.5 read_data data.rigid orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid + 1 by 2 by 2 MPI processor grid reading atoms ... 81 atoms @@ -103,7 +103,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.979 | 3.979 | 3.979 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.95 | 4.044 | 4.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -157,7 +157,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -179,7 +179,7 @@ Step Temp E_pair E_mol TotEng Press 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3700 16738.602 -0.070934368 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 @@ -275,7 +275,7 @@ Step Temp E_pair E_mol TotEng Press 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -296,37 +296,37 @@ Step Temp E_pair E_mol TotEng Press 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 + 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589893 0 5269.4979 12.062708 - 9750 16738.013 0.13550102 0 5269.5101 11.407246 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550109 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270507 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984555 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.155936 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.201762 on 4 procs for 10000 steps with 81 atoms -Performance: 554075.151 tau/day, 64129.068 timesteps/s -98.3% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 428226.262 tau/day, 49563.225 timesteps/s +89.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.013007 | 0.013007 | 0.013007 | 0.0 | 8.34 -Neigh | 0.041885 | 0.041885 | 0.041885 | 0.0 | 26.86 -Comm | 0.0094752 | 0.0094752 | 0.0094752 | 0.0 | 6.08 -Output | 0.002636 | 0.002636 | 0.002636 | 0.0 | 1.69 -Modify | 0.082249 | 0.082249 | 0.082249 | 0.0 | 52.75 -Other | | 0.006683 | | | 4.29 +Pair | 0.0025356 | 0.0033935 | 0.0042305 | 1.0 | 1.68 +Neigh | 0.012009 | 0.012959 | 0.015092 | 1.1 | 6.42 +Comm | 0.07666 | 0.086213 | 0.092506 | 2.0 | 42.73 +Output | 0.0032623 | 0.0052034 | 0.011 | 4.6 | 2.58 +Modify | 0.084815 | 0.087869 | 0.089999 | 0.6 | 43.55 +Other | | 0.006125 | | | 3.04 -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 84 ave 84 max 84 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.nve.early.g++.1 b/examples/rigid/log.27Nov18.rigid.nve.early.g++.1 similarity index 71% rename from examples/rigid/log.20Apr18.rigid.nve.early.g++.1 rename to examples/rigid/log.27Nov18.rigid.nve.early.g++.1 index 7e92b4e6ef4efd96d7d3e1077f54cfc42e36a93c..1e426d397e4fef096344e617ee3f895ef62788dc 100644 --- a/examples/rigid/log.20Apr18.rigid.nve.early.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.nve.early.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -202,126 +202,126 @@ Step Temp E_pair E_mol TotEng Press 4600 16738.425 0 0 5269.5042 12.383376 4650 16738.404 -0.0014438316 0 5269.4961 12.383299 4700 16738.444 -0.024020551 0 5269.4862 12.382975 - 4750 16738.49 -0.048521421 0 5269.4761 12.385777 - 4800 16735.057 1.0347219 0 5269.4786 12.43543 - 4850 16735.441 0.92650928 0 5269.4913 12.418653 - 4900 16723.839 4.5908971 0 5269.5033 13.410103 - 4950 16738.531 -0.021537669 0 5269.5159 13.089982 - 5000 16738.45 -0.0042589693 0 5269.5077 13.090062 - 5050 16738.409 -0.00024692474 0 5269.4987 13.090038 + 4750 16738.49 -0.04852143 0 5269.4761 12.385777 + 4800 16735.057 1.0347216 0 5269.4786 12.43543 + 4850 16735.441 0.92650925 0 5269.4913 12.418653 + 4900 16723.839 4.5908974 0 5269.5033 13.410103 + 4950 16738.531 -0.02153767 0 5269.5159 13.089982 + 5000 16738.45 -0.0042589697 0 5269.5077 13.090062 + 5050 16738.409 -0.00024692476 0 5269.4987 13.090038 5100 16738.404 0 0 5269.4976 13.090032 5150 16738.421 0 0 5269.5029 13.090073 5200 16738.44 0 0 5269.5087 13.090119 - 5250 16738.448 -0.0012793921 0 5269.5102 13.090114 - 5300 16738.456 -0.0064376397 0 5269.5075 13.090026 - 5350 16738.479 -0.020383842 0 5269.5007 13.089898 - 5400 16735.845 0.79889481 0 5269.4909 13.136244 - 5450 16735.558 0.87619898 0 5269.4778 12.324482 - 5500 16711.494 8.47243 0 5269.4984 12.65658 - 5550 16454.525 89.074845 0 5269.2031 16.996503 - 5600 16713.084 7.9801091 0 5269.5065 13.774971 - 5650 16738.676 -0.079987812 0 5269.5033 13.168292 - 5700 16446.281 91.866085 0 5269.399 23.764658 - 5750 16738.549 -0.039869082 0 5269.5034 13.378117 - 5800 16738.487 -0.014994464 0 5269.5086 13.378394 - 5850 16738.466 -0.0051267378 0 5269.512 13.378555 - 5900 16738.462 -0.0043689966 0 5269.5113 13.378568 - 5950 16738.528 -0.032727396 0 5269.5039 13.378192 - 6000 16702.774 10.969422 0 5269.2502 13.788847 - 6050 16682.271 17.483217 0 5269.3092 13.353098 - 6100 16738.508 -0.028838289 0 5269.5016 12.521077 - 6150 16738.425 -0.0067595568 0 5269.4974 12.521216 - 6200 16738.401 -0.0011499904 0 5269.4955 12.521247 - 6250 16738.455 0 0 5269.5136 12.521403 - 6300 16738.523 0 0 5269.5352 12.521573 - 6350 16738.503 0 0 5269.5287 12.521525 - 6400 16738.427 0 0 5269.5047 12.521337 - 6450 16738.399 0 0 5269.496 12.521268 - 6500 16738.425 0 0 5269.5042 12.521331 - 6550 16738.441 0 0 5269.5093 12.521372 - 6600 16738.42 0 0 5269.5025 12.521319 - 6650 16738.398 0 0 5269.4957 12.521266 - 6700 16738.435 0 0 5269.5074 12.521355 - 6750 16738.505 0 0 5269.5293 12.521527 - 6800 16738.508 0 0 5269.5303 12.521536 - 6850 16738.446 0 0 5269.5108 12.521384 - 6900 16738.414 0 0 5269.5009 12.521306 - 6950 16738.432 0 0 5269.5063 12.521348 - 7000 16738.444 0 0 5269.5102 12.521378 - 7050 16738.421 0 0 5269.5029 12.521322 - 7100 16738.393 0 0 5269.4941 12.521253 - 7150 16738.419 0 0 5269.5022 12.521315 - 7200 16738.489 0 0 5269.5244 12.521489 - 7250 16738.505 0 0 5269.5293 12.521528 - 7300 16738.443 0 0 5269.5098 12.521376 - 7350 16738.404 0 0 5269.4976 12.521281 - 7400 16738.43 0 0 5269.5058 12.521343 - 7450 16738.461 0 0 5269.5156 12.521421 - 7500 16738.447 0 0 5269.5109 12.521385 - 7550 16738.407 0 0 5269.4986 12.521288 - 7600 16738.412 0 0 5269.5002 12.5213 - 7650 16738.478 0 0 5269.5208 12.52146 - 7700 16738.51 0 0 5269.5309 12.521541 - 7750 16738.454 0 0 5269.5135 12.521405 - 7800 16738.398 0 0 5269.4958 12.521267 - 7850 16738.407 -0.0002118068 0 5269.4982 12.521283 - 7900 16738.441 -0.00021679441 0 5269.509 12.521366 - 7950 16738.446 -0.00023847865 0 5269.5107 12.52138 - 8000 16738.423 0 0 5269.5035 12.521326 - 8050 16738.423 0 0 5269.5034 12.521325 - 8100 16738.478 -0.00069624411 0 5269.52 12.521447 - 8150 16738.523 -0.0040058094 0 5269.531 12.521494 - 8200 16738.486 -0.0092298399 0 5269.5142 12.521327 - 8250 16738.458 -0.023189572 0 5269.4914 12.521008 - 8300 16738.513 -0.045847775 0 5269.4861 12.520773 - 8350 16723.734 4.5722877 0 5269.4516 12.849562 - 8400 16738.466 -0.020202622 0 5269.497 12.835807 - 8450 16738.437 -0.012822209 0 5269.4952 12.829975 - 8500 16738.408 -0.001683355 0 5269.4972 12.8301 - 8550 16738.464 -0.00097382251 0 5269.5155 12.830254 - 8600 16738.669 -0.050581166 0 5269.5304 12.829973 - 8650 15918.256 250.07455 0 5261.3774 24.539208 - 8700 16738.446 0.00084613367 0 5269.5116 10.591358 - 8750 16738.472 -0.010145611 0 5269.5089 10.590277 - 8800 16738.468 0 0 5269.5176 10.590497 - 8850 16738.508 0 0 5269.5303 10.590596 - 8900 16738.509 0 0 5269.5306 10.590599 - 8950 16738.496 0 0 5269.5266 10.590568 - 9000 16738.477 0 0 5269.5204 10.59052 - 9050 16738.455 0 0 5269.5135 10.590465 - 9100 16738.477 0 0 5269.5205 10.590519 - 9150 16738.512 0 0 5269.5315 10.590606 - 9200 16738.502 0 0 5269.5285 10.590583 - 9250 16738.493 0 0 5269.5254 10.590559 - 9300 16738.482 0 0 5269.522 10.590532 - 9350 16738.46 0 0 5269.5151 10.590478 - 9400 16738.48 0 0 5269.5216 10.590528 - 9450 16738.509 0 0 5269.5306 10.590599 - 9500 16738.49 0 0 5269.5247 10.590554 - 9550 16738.484 0 0 5269.5226 10.590536 - 9600 16738.483 0 0 5269.5223 10.590534 - 9650 16738.464 0 0 5269.5165 10.590489 - 9700 16738.484 0 0 5269.5228 10.590537 - 9750 16738.507 0 0 5269.53 10.590595 - 9800 16738.482 0 0 5269.522 10.590532 - 9850 16738.478 0 0 5269.5207 10.590521 - 9900 16738.487 -0.00030979882 0 5269.5233 10.590538 - 9950 16738.476 -0.00095967357 0 5269.5193 10.590496 - 10000 16738.494 -0.00062714625 0 5269.5253 10.590548 -Loop time of 0.166298 on 1 procs for 10000 steps with 81 atoms + 5250 16738.448 -0.001279392 0 5269.5102 13.090114 + 5300 16738.456 -0.0064376391 0 5269.5075 13.090026 + 5350 16738.479 -0.020383841 0 5269.5007 13.089897 + 5400 16735.845 0.7988947 0 5269.4909 13.136244 + 5450 16735.558 0.87620022 0 5269.4778 12.324482 + 5500 16711.494 8.4724178 0 5269.4984 12.656579 + 5550 16454.525 89.074815 0 5269.2031 16.996503 + 5600 16713.084 7.9801418 0 5269.5065 13.774979 + 5650 16738.676 -0.079987748 0 5269.5033 13.168297 + 5700 16446.281 91.866085 0 5269.399 23.764663 + 5750 16738.549 -0.039869084 0 5269.5034 13.378122 + 5800 16738.487 -0.014994478 0 5269.5086 13.378399 + 5850 16738.466 -0.0051267616 0 5269.512 13.37856 + 5900 16738.462 -0.0043690142 0 5269.5113 13.378573 + 5950 16738.528 -0.032727415 0 5269.5039 13.378197 + 6000 16702.774 10.969438 0 5269.2502 13.788852 + 6050 16682.271 17.483137 0 5269.3092 13.353101 + 6100 16738.508 -0.028838222 0 5269.5016 12.521084 + 6150 16738.425 -0.0067595536 0 5269.4974 12.521223 + 6200 16738.401 -0.0011499893 0 5269.4955 12.521254 + 6250 16738.455 0 0 5269.5135 12.52141 + 6300 16738.523 0 0 5269.5352 12.52158 + 6350 16738.503 0 0 5269.5287 12.521531 + 6400 16738.427 0 0 5269.5047 12.521344 + 6450 16738.399 0 0 5269.496 12.521274 + 6500 16738.425 0 0 5269.5042 12.521337 + 6550 16738.441 0 0 5269.5093 12.521378 + 6600 16738.42 0 0 5269.5025 12.521326 + 6650 16738.398 0 0 5269.4957 12.521272 + 6700 16738.435 0 0 5269.5074 12.521362 + 6750 16738.505 0 0 5269.5293 12.521534 + 6800 16738.508 0 0 5269.5303 12.521543 + 6850 16738.446 0 0 5269.5108 12.521391 + 6900 16738.414 0 0 5269.5009 12.521312 + 6950 16738.432 0 0 5269.5063 12.521354 + 7000 16738.444 0 0 5269.5102 12.521385 + 7050 16738.421 0 0 5269.5029 12.521329 + 7100 16738.393 0 0 5269.4941 12.521259 + 7150 16738.419 0 0 5269.5022 12.521322 + 7200 16738.489 0 0 5269.5244 12.521495 + 7250 16738.505 0 0 5269.5293 12.521535 + 7300 16738.443 0 0 5269.5098 12.521383 + 7350 16738.404 0 0 5269.4976 12.521287 + 7400 16738.43 0 0 5269.5058 12.52135 + 7450 16738.461 0 0 5269.5156 12.521427 + 7500 16738.447 0 0 5269.5109 12.521392 + 7550 16738.407 0 0 5269.4986 12.521295 + 7600 16738.412 0 0 5269.5002 12.521306 + 7650 16738.478 0 0 5269.5208 12.521467 + 7700 16738.51 0 0 5269.5309 12.521547 + 7750 16738.454 0 0 5269.5135 12.521412 + 7800 16738.398 0 0 5269.4958 12.521273 + 7850 16738.407 -0.0002118108 0 5269.4982 12.521289 + 7900 16738.441 -0.00021679711 0 5269.509 12.521373 + 7950 16738.446 -0.00023848139 0 5269.5107 12.521386 + 8000 16738.423 0 0 5269.5035 12.521333 + 8050 16738.423 0 0 5269.5034 12.521332 + 8100 16738.478 -0.00069622994 0 5269.52 12.521454 + 8150 16738.523 -0.0040058408 0 5269.531 12.521501 + 8200 16738.486 -0.0092298229 0 5269.5142 12.521334 + 8250 16738.458 -0.023189671 0 5269.4914 12.521014 + 8300 16738.513 -0.045845677 0 5269.4861 12.520779 + 8350 16723.745 4.5690412 0 5269.4516 12.849325 + 8400 16738.466 -0.020158442 0 5269.497 12.835773 + 8450 16738.437 -0.012822892 0 5269.4952 12.829936 + 8500 16738.408 -0.0016837088 0 5269.4972 12.830061 + 8550 16738.464 -0.00097379467 0 5269.5155 12.830216 + 8600 16738.669 -0.050578079 0 5269.5304 12.829934 + 8650 15917.563 250.28318 0 5261.3678 24.54572 + 8700 16738.445 0.0012168759 0 5269.5117 10.589499 + 8750 16738.473 -0.010164589 0 5269.509 10.588414 + 8800 16738.468 0 0 5269.5177 10.588633 + 8850 16738.508 0 0 5269.5304 10.588733 + 8900 16738.509 0 0 5269.5307 10.588736 + 8950 16738.496 0 0 5269.5266 10.588705 + 9000 16738.477 0 0 5269.5204 10.588656 + 9050 16738.455 0 0 5269.5135 10.588602 + 9100 16738.477 0 0 5269.5206 10.588656 + 9150 16738.512 0 0 5269.5316 10.588743 + 9200 16738.502 0 0 5269.5285 10.58872 + 9250 16738.493 0 0 5269.5255 10.588696 + 9300 16738.482 0 0 5269.522 10.588669 + 9350 16738.46 0 0 5269.5151 10.588615 + 9400 16738.481 0 0 5269.5217 10.588665 + 9450 16738.509 0 0 5269.5307 10.588736 + 9500 16738.491 0 0 5269.5248 10.58869 + 9550 16738.484 0 0 5269.5227 10.588674 + 9600 16738.483 0 0 5269.5223 10.588671 + 9650 16738.464 0 0 5269.5166 10.588626 + 9700 16738.484 0 0 5269.5229 10.588674 + 9750 16738.507 0 0 5269.5301 10.588731 + 9800 16738.482 0 0 5269.5221 10.588669 + 9850 16738.478 0 0 5269.5208 10.588659 + 9900 16738.487 -0.00030979474 0 5269.5233 10.588675 + 9950 16738.476 -0.00095968581 0 5269.5193 10.588632 + 10000 16738.494 -0.00062717822 0 5269.5253 10.588684 +Loop time of 0.168577 on 1 procs for 10000 steps with 81 atoms -Performance: 519549.516 tau/day, 60133.046 timesteps/s -99.4% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 512524.843 tau/day, 59320.005 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.011685 | 0.011685 | 0.011685 | 0.0 | 7.03 -Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 23.17 -Comm | 0.0086315 | 0.0086315 | 0.0086315 | 0.0 | 5.19 -Output | 0.0026531 | 0.0026531 | 0.0026531 | 0.0 | 1.60 -Modify | 0.098759 | 0.098759 | 0.098759 | 0.0 | 59.39 -Other | | 0.00603 | | | 3.63 +Pair | 0.010812 | 0.010812 | 0.010812 | 0.0 | 6.41 +Neigh | 0.04144 | 0.04144 | 0.04144 | 0.0 | 24.58 +Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 7.17 +Output | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 0.97 +Modify | 0.097466 | 0.097466 | 0.097466 | 0.0 | 57.82 +Other | | 0.005139 | | | 3.05 Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/rigid/log.20Apr18.rigid.nve.early.g++.4 b/examples/rigid/log.27Nov18.rigid.nve.early.g++.4 similarity index 72% rename from examples/rigid/log.20Apr18.rigid.nve.early.g++.4 rename to examples/rigid/log.27Nov18.rigid.nve.early.g++.4 index 1c3592990bbae7b9871d3557490358b33bd2dcb9..5b775d969a9fedb47c26cdcbc413c79079ce78dd 100644 --- a/examples/rigid/log.20Apr18.rigid.nve.early.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.nve.early.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -202,126 +202,126 @@ Step Temp E_pair E_mol TotEng Press 4600 16738.425 0 0 5269.5042 12.383376 4650 16738.404 -0.0014438316 0 5269.4961 12.383299 4700 16738.444 -0.024020551 0 5269.4862 12.382975 - 4750 16738.49 -0.048521424 0 5269.4761 12.385777 - 4800 16735.057 1.0347218 0 5269.4786 12.43543 + 4750 16738.49 -0.048521428 0 5269.4761 12.385777 + 4800 16735.057 1.0347217 0 5269.4786 12.43543 4850 16735.441 0.92650925 0 5269.4913 12.418653 4900 16723.839 4.5908973 0 5269.5033 13.410103 - 4950 16738.531 -0.021537669 0 5269.5159 13.089982 - 5000 16738.45 -0.0042589693 0 5269.5077 13.090062 - 5050 16738.409 -0.00024692474 0 5269.4987 13.090038 + 4950 16738.531 -0.02153767 0 5269.5159 13.089982 + 5000 16738.45 -0.0042589696 0 5269.5077 13.090062 + 5050 16738.409 -0.00024692476 0 5269.4987 13.090038 5100 16738.404 0 0 5269.4976 13.090032 5150 16738.421 0 0 5269.5029 13.090073 5200 16738.44 0 0 5269.5087 13.090119 - 5250 16738.448 -0.0012793921 0 5269.5102 13.090114 - 5300 16738.456 -0.0064376396 0 5269.5075 13.090026 - 5350 16738.479 -0.020383843 0 5269.5007 13.089898 - 5400 16735.845 0.79889489 0 5269.4909 13.136244 - 5450 16735.558 0.87619907 0 5269.4778 12.324482 - 5500 16711.494 8.4724273 0 5269.4984 12.656579 - 5550 16454.525 89.074821 0 5269.2031 16.996502 - 5600 16713.084 7.9801107 0 5269.5065 13.774972 - 5650 16738.676 -0.079987805 0 5269.5033 13.168292 - 5700 16446.281 91.866085 0 5269.399 23.764659 - 5750 16738.549 -0.039869082 0 5269.5034 13.378118 - 5800 16738.487 -0.014994465 0 5269.5086 13.378394 - 5850 16738.466 -0.0051267396 0 5269.512 13.378555 - 5900 16738.462 -0.004368998 0 5269.5113 13.378568 - 5950 16738.528 -0.032727397 0 5269.5039 13.378192 - 6000 16702.774 10.969422 0 5269.2502 13.788847 - 6050 16682.271 17.483223 0 5269.3092 13.353098 - 6100 16738.508 -0.028838294 0 5269.5016 12.521077 - 6150 16738.425 -0.0067595586 0 5269.4974 12.521216 - 6200 16738.401 -0.0011499906 0 5269.4955 12.521248 - 6250 16738.455 0 0 5269.5136 12.521404 - 6300 16738.523 0 0 5269.5352 12.521573 - 6350 16738.503 0 0 5269.5287 12.521525 - 6400 16738.427 0 0 5269.5047 12.521337 - 6450 16738.399 0 0 5269.496 12.521268 - 6500 16738.425 0 0 5269.5042 12.521331 - 6550 16738.441 0 0 5269.5093 12.521372 - 6600 16738.42 0 0 5269.5025 12.521319 - 6650 16738.398 0 0 5269.4957 12.521266 - 6700 16738.435 0 0 5269.5074 12.521355 - 6750 16738.505 0 0 5269.5293 12.521527 - 6800 16738.508 0 0 5269.5303 12.521536 - 6850 16738.446 0 0 5269.5108 12.521384 - 6900 16738.414 0 0 5269.5009 12.521306 - 6950 16738.432 0 0 5269.5063 12.521348 - 7000 16738.444 0 0 5269.5102 12.521379 - 7050 16738.421 0 0 5269.5029 12.521322 - 7100 16738.393 0 0 5269.4941 12.521253 - 7150 16738.419 0 0 5269.5022 12.521315 - 7200 16738.489 0 0 5269.5244 12.521489 - 7250 16738.505 0 0 5269.5293 12.521528 - 7300 16738.443 0 0 5269.5098 12.521377 - 7350 16738.404 0 0 5269.4976 12.521281 - 7400 16738.43 0 0 5269.5058 12.521344 - 7450 16738.461 0 0 5269.5156 12.521421 - 7500 16738.447 0 0 5269.5109 12.521385 - 7550 16738.407 0 0 5269.4986 12.521288 - 7600 16738.412 0 0 5269.5002 12.5213 - 7650 16738.478 0 0 5269.5208 12.521461 - 7700 16738.51 0 0 5269.5309 12.521541 - 7750 16738.454 0 0 5269.5135 12.521406 - 7800 16738.398 0 0 5269.4958 12.521267 - 7850 16738.407 -0.00021180715 0 5269.4982 12.521283 - 7900 16738.441 -0.0002167946 0 5269.509 12.521367 - 7950 16738.446 -0.0002384787 0 5269.5107 12.52138 - 8000 16738.423 0 0 5269.5035 12.521327 - 8050 16738.423 0 0 5269.5034 12.521325 - 8100 16738.478 -0.00069624484 0 5269.52 12.521448 - 8150 16738.523 -0.0040058183 0 5269.531 12.521494 - 8200 16738.486 -0.0092298512 0 5269.5142 12.521328 - 8250 16738.458 -0.023189661 0 5269.4914 12.521008 - 8300 16738.513 -0.045847765 0 5269.4861 12.520773 - 8350 16723.735 4.5720344 0 5269.4516 12.849543 - 8400 16738.466 -0.02019859 0 5269.497 12.835812 - 8450 16738.437 -0.012822198 0 5269.4952 12.829979 - 8500 16738.408 -0.0016833646 0 5269.4972 12.830104 - 8550 16738.464 -0.00097382606 0 5269.5155 12.830258 - 8600 16738.669 -0.050581176 0 5269.5304 12.829977 - 8650 15918.073 250.131 0 5261.3761 24.542327 - 8700 16738.446 0.00085039409 0 5269.5116 10.59114 - 8750 16738.472 -0.010146632 0 5269.5089 10.590059 - 8800 16738.468 0 0 5269.5176 10.590278 - 8850 16738.508 0 0 5269.5303 10.590378 - 8900 16738.509 0 0 5269.5306 10.590381 - 8950 16738.496 0 0 5269.5266 10.590349 - 9000 16738.477 0 0 5269.5204 10.590302 - 9050 16738.455 0 0 5269.5135 10.590247 - 9100 16738.477 0 0 5269.5205 10.590301 - 9150 16738.512 0 0 5269.5315 10.590388 - 9200 16738.502 0 0 5269.5285 10.590364 - 9250 16738.493 0 0 5269.5254 10.59034 - 9300 16738.482 0 0 5269.522 10.590314 - 9350 16738.46 0 0 5269.5151 10.59026 - 9400 16738.48 0 0 5269.5216 10.59031 - 9450 16738.509 0 0 5269.5306 10.590381 - 9500 16738.49 0 0 5269.5247 10.590335 - 9550 16738.484 0 0 5269.5226 10.590318 - 9600 16738.483 0 0 5269.5223 10.590316 - 9650 16738.464 0 0 5269.5165 10.590271 - 9700 16738.484 0 0 5269.5228 10.590319 - 9750 16738.507 0 0 5269.53 10.590376 - 9800 16738.482 0 0 5269.522 10.590314 - 9850 16738.478 0 0 5269.5207 10.590303 - 9900 16738.487 -0.00030979874 0 5269.5233 10.59032 - 9950 16738.476 -0.00095967134 0 5269.5192 10.590278 - 10000 16738.494 -0.00062714318 0 5269.5253 10.590329 -Loop time of 0.224811 on 4 procs for 10000 steps with 81 atoms + 5250 16738.448 -0.001279392 0 5269.5102 13.090114 + 5300 16738.456 -0.0064376392 0 5269.5075 13.090026 + 5350 16738.479 -0.020383842 0 5269.5007 13.089897 + 5400 16735.845 0.79889474 0 5269.4909 13.136244 + 5450 16735.558 0.87619992 0 5269.4778 12.324482 + 5500 16711.494 8.4724208 0 5269.4984 12.656579 + 5550 16454.525 89.074816 0 5269.2031 16.996503 + 5600 16713.084 7.9801334 0 5269.5065 13.774977 + 5650 16738.676 -0.079987764 0 5269.5033 13.168295 + 5700 16446.281 91.866085 0 5269.399 23.764662 + 5750 16738.549 -0.039869084 0 5269.5034 13.378121 + 5800 16738.487 -0.014994475 0 5269.5086 13.378397 + 5850 16738.466 -0.0051267556 0 5269.512 13.378559 + 5900 16738.462 -0.0043690097 0 5269.5113 13.378572 + 5950 16738.528 -0.03272741 0 5269.5039 13.378195 + 6000 16702.774 10.969434 0 5269.2502 13.788851 + 6050 16682.271 17.483158 0 5269.3092 13.3531 + 6100 16738.508 -0.028838239 0 5269.5016 12.521082 + 6150 16738.425 -0.0067595542 0 5269.4974 12.521221 + 6200 16738.401 -0.0011499896 0 5269.4955 12.521252 + 6250 16738.455 0 0 5269.5135 12.521408 + 6300 16738.523 0 0 5269.5352 12.521578 + 6350 16738.503 0 0 5269.5287 12.52153 + 6400 16738.427 0 0 5269.5047 12.521342 + 6450 16738.399 0 0 5269.496 12.521273 + 6500 16738.425 0 0 5269.5042 12.521336 + 6550 16738.441 0 0 5269.5093 12.521377 + 6600 16738.42 0 0 5269.5025 12.521324 + 6650 16738.398 0 0 5269.4957 12.52127 + 6700 16738.435 0 0 5269.5074 12.52136 + 6750 16738.505 0 0 5269.5293 12.521532 + 6800 16738.508 0 0 5269.5303 12.521541 + 6850 16738.446 0 0 5269.5108 12.521389 + 6900 16738.414 0 0 5269.5009 12.521311 + 6950 16738.432 0 0 5269.5063 12.521353 + 7000 16738.444 0 0 5269.5102 12.521383 + 7050 16738.421 0 0 5269.5029 12.521327 + 7100 16738.393 0 0 5269.4941 12.521258 + 7150 16738.419 0 0 5269.5022 12.52132 + 7200 16738.489 0 0 5269.5244 12.521494 + 7250 16738.505 0 0 5269.5293 12.521533 + 7300 16738.443 0 0 5269.5098 12.521381 + 7350 16738.404 0 0 5269.4976 12.521285 + 7400 16738.43 0 0 5269.5058 12.521348 + 7450 16738.461 0 0 5269.5156 12.521425 + 7500 16738.447 0 0 5269.5109 12.52139 + 7550 16738.407 0 0 5269.4986 12.521293 + 7600 16738.412 0 0 5269.5002 12.521305 + 7650 16738.478 0 0 5269.5208 12.521465 + 7700 16738.51 0 0 5269.5309 12.521546 + 7750 16738.454 0 0 5269.5135 12.52141 + 7800 16738.398 0 0 5269.4958 12.521272 + 7850 16738.407 -0.00021180981 0 5269.4982 12.521288 + 7900 16738.441 -0.0002167964 0 5269.509 12.521371 + 7950 16738.446 -0.00023848065 0 5269.5107 12.521385 + 8000 16738.423 0 0 5269.5035 12.521331 + 8050 16738.423 0 0 5269.5034 12.52133 + 8100 16738.478 -0.00069623408 0 5269.52 12.521452 + 8150 16738.523 -0.0040058355 0 5269.531 12.521499 + 8200 16738.486 -0.0092298325 0 5269.5142 12.521332 + 8250 16738.458 -0.023189665 0 5269.4914 12.521012 + 8300 16738.513 -0.045846242 0 5269.4861 12.520778 + 8350 16723.742 4.5698786 0 5269.4516 12.849386 + 8400 16738.466 -0.02016972 0 5269.497 12.835784 + 8450 16738.437 -0.012822703 0 5269.4952 12.829948 + 8500 16738.408 -0.0016836132 0 5269.4972 12.830073 + 8550 16738.464 -0.00097380297 0 5269.5155 12.830227 + 8600 16738.669 -0.050578946 0 5269.5304 12.829946 + 8650 15917.707 250.24016 0 5261.3702 24.544744 + 8700 16738.445 0.0010615265 0 5269.5117 10.589987 + 8750 16738.473 -0.010158834 0 5269.509 10.588904 + 8800 16738.468 0 0 5269.5176 10.589124 + 8850 16738.508 0 0 5269.5304 10.589223 + 8900 16738.509 0 0 5269.5306 10.589226 + 8950 16738.496 0 0 5269.5266 10.589195 + 9000 16738.477 0 0 5269.5204 10.589147 + 9050 16738.455 0 0 5269.5135 10.589092 + 9100 16738.477 0 0 5269.5206 10.589146 + 9150 16738.512 0 0 5269.5316 10.589233 + 9200 16738.502 0 0 5269.5285 10.58921 + 9250 16738.493 0 0 5269.5255 10.589186 + 9300 16738.482 0 0 5269.522 10.589159 + 9350 16738.46 0 0 5269.5151 10.589105 + 9400 16738.481 0 0 5269.5217 10.589155 + 9450 16738.509 0 0 5269.5307 10.589226 + 9500 16738.491 0 0 5269.5248 10.589181 + 9550 16738.484 0 0 5269.5227 10.589164 + 9600 16738.483 0 0 5269.5223 10.589161 + 9650 16738.464 0 0 5269.5166 10.589116 + 9700 16738.484 0 0 5269.5228 10.589164 + 9750 16738.507 0 0 5269.5301 10.589221 + 9800 16738.482 0 0 5269.5221 10.589159 + 9850 16738.478 0 0 5269.5208 10.589149 + 9900 16738.487 -0.00030979591 0 5269.5233 10.589165 + 9950 16738.476 -0.0009596827 0 5269.5193 10.589123 + 10000 16738.494 -0.0006271698 0 5269.5253 10.589175 +Loop time of 0.213152 on 4 procs for 10000 steps with 81 atoms -Performance: 384323.005 tau/day, 44481.829 timesteps/s -95.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 405345.239 tau/day, 46914.958 timesteps/s +91.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0032673 | 0.0039269 | 0.0048387 | 1.1 | 1.75 -Neigh | 0.010401 | 0.012159 | 0.015022 | 1.6 | 5.41 -Comm | 0.087584 | 0.08909 | 0.090645 | 0.4 | 39.63 -Output | 0.0042956 | 0.0045624 | 0.0052695 | 0.6 | 2.03 -Modify | 0.10208 | 0.10506 | 0.10697 | 0.6 | 46.73 -Other | | 0.01001 | | | 4.45 +Pair | 0.0029514 | 0.0038354 | 0.005348 | 1.5 | 1.80 +Neigh | 0.01178 | 0.013139 | 0.0167 | 1.8 | 6.16 +Comm | 0.073879 | 0.078553 | 0.081131 | 1.0 | 36.85 +Output | 0.0031943 | 0.0037987 | 0.0055451 | 1.6 | 1.78 +Modify | 0.10553 | 0.10763 | 0.1096 | 0.4 | 50.49 +Other | | 0.0062 | | | 2.91 Nlocal: 20.25 ave 34 max 9 min Histogram: 2 0 0 0 0 0 0 1 0 1 diff --git a/examples/rigid/log.20Apr18.rigid.nve.g++.1 b/examples/rigid/log.27Nov18.rigid.nve.g++.1 similarity index 71% rename from examples/rigid/log.20Apr18.rigid.nve.g++.1 rename to examples/rigid/log.27Nov18.rigid.nve.g++.1 index 26fa4e7f680fb2a016cb0ea0c4ec195855ca4224..c3805dc42ea667a423f3a499baf964b4ab114fde 100644 --- a/examples/rigid/log.20Apr18.rigid.nve.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.nve.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -200,126 +200,126 @@ Step Temp E_pair E_mol TotEng Press 4600 16738.425 0 0 5269.5042 12.383376 4650 16738.404 -0.0014438316 0 5269.4961 12.383299 4700 16738.444 -0.024020551 0 5269.4862 12.382975 - 4750 16738.49 -0.048521421 0 5269.4761 12.385777 - 4800 16735.057 1.0347219 0 5269.4786 12.43543 - 4850 16735.441 0.92650928 0 5269.4913 12.418653 - 4900 16723.839 4.5908971 0 5269.5033 13.410103 - 4950 16738.531 -0.021537669 0 5269.5159 13.089982 - 5000 16738.45 -0.0042589693 0 5269.5077 13.090062 - 5050 16738.409 -0.00024692474 0 5269.4987 13.090038 + 4750 16738.49 -0.04852143 0 5269.4761 12.385777 + 4800 16735.057 1.0347216 0 5269.4786 12.43543 + 4850 16735.441 0.92650925 0 5269.4913 12.418653 + 4900 16723.839 4.5908974 0 5269.5033 13.410103 + 4950 16738.531 -0.02153767 0 5269.5159 13.089982 + 5000 16738.45 -0.0042589697 0 5269.5077 13.090062 + 5050 16738.409 -0.00024692476 0 5269.4987 13.090038 5100 16738.404 0 0 5269.4976 13.090032 5150 16738.421 0 0 5269.5029 13.090073 5200 16738.44 0 0 5269.5087 13.090119 - 5250 16738.448 -0.0012793921 0 5269.5102 13.090114 - 5300 16738.456 -0.0064376397 0 5269.5075 13.090026 - 5350 16738.479 -0.020383842 0 5269.5007 13.089898 - 5400 16735.845 0.79889481 0 5269.4909 13.136244 - 5450 16735.558 0.87619898 0 5269.4778 12.324482 - 5500 16711.494 8.47243 0 5269.4984 12.65658 - 5550 16454.525 89.074845 0 5269.2031 16.996503 - 5600 16713.084 7.9801091 0 5269.5065 13.774971 - 5650 16738.676 -0.079987812 0 5269.5033 13.168292 - 5700 16446.281 91.866085 0 5269.399 23.764658 - 5750 16738.549 -0.039869082 0 5269.5034 13.378117 - 5800 16738.487 -0.014994464 0 5269.5086 13.378394 - 5850 16738.466 -0.0051267378 0 5269.512 13.378555 - 5900 16738.462 -0.0043689966 0 5269.5113 13.378568 - 5950 16738.528 -0.032727396 0 5269.5039 13.378192 - 6000 16702.774 10.969422 0 5269.2502 13.788847 - 6050 16682.271 17.483217 0 5269.3092 13.353098 - 6100 16738.508 -0.028838289 0 5269.5016 12.521077 - 6150 16738.425 -0.0067595568 0 5269.4974 12.521216 - 6200 16738.401 -0.0011499904 0 5269.4955 12.521247 - 6250 16738.455 0 0 5269.5136 12.521403 - 6300 16738.523 0 0 5269.5352 12.521573 - 6350 16738.503 0 0 5269.5287 12.521525 - 6400 16738.427 0 0 5269.5047 12.521337 - 6450 16738.399 0 0 5269.496 12.521268 - 6500 16738.425 0 0 5269.5042 12.521331 - 6550 16738.441 0 0 5269.5093 12.521372 - 6600 16738.42 0 0 5269.5025 12.521319 - 6650 16738.398 0 0 5269.4957 12.521266 - 6700 16738.435 0 0 5269.5074 12.521355 - 6750 16738.505 0 0 5269.5293 12.521527 - 6800 16738.508 0 0 5269.5303 12.521536 - 6850 16738.446 0 0 5269.5108 12.521384 - 6900 16738.414 0 0 5269.5009 12.521306 - 6950 16738.432 0 0 5269.5063 12.521348 - 7000 16738.444 0 0 5269.5102 12.521378 - 7050 16738.421 0 0 5269.5029 12.521322 - 7100 16738.393 0 0 5269.4941 12.521253 - 7150 16738.419 0 0 5269.5022 12.521315 - 7200 16738.489 0 0 5269.5244 12.521489 - 7250 16738.505 0 0 5269.5293 12.521528 - 7300 16738.443 0 0 5269.5098 12.521376 - 7350 16738.404 0 0 5269.4976 12.521281 - 7400 16738.43 0 0 5269.5058 12.521343 - 7450 16738.461 0 0 5269.5156 12.521421 - 7500 16738.447 0 0 5269.5109 12.521385 - 7550 16738.407 0 0 5269.4986 12.521288 - 7600 16738.412 0 0 5269.5002 12.5213 - 7650 16738.478 0 0 5269.5208 12.52146 - 7700 16738.51 0 0 5269.5309 12.521541 - 7750 16738.454 0 0 5269.5135 12.521405 - 7800 16738.398 0 0 5269.4958 12.521267 - 7850 16738.407 -0.0002118068 0 5269.4982 12.521283 - 7900 16738.441 -0.00021679441 0 5269.509 12.521366 - 7950 16738.446 -0.00023847865 0 5269.5107 12.52138 - 8000 16738.423 0 0 5269.5035 12.521326 - 8050 16738.423 0 0 5269.5034 12.521325 - 8100 16738.478 -0.00069624411 0 5269.52 12.521447 - 8150 16738.523 -0.0040058094 0 5269.531 12.521494 - 8200 16738.486 -0.0092298399 0 5269.5142 12.521327 - 8250 16738.458 -0.023189572 0 5269.4914 12.521008 - 8300 16738.513 -0.045847775 0 5269.4861 12.520773 - 8350 16723.734 4.5722877 0 5269.4516 12.849562 - 8400 16738.466 -0.020202622 0 5269.497 12.835807 - 8450 16738.437 -0.012822209 0 5269.4952 12.829975 - 8500 16738.408 -0.001683355 0 5269.4972 12.8301 - 8550 16738.464 -0.00097382251 0 5269.5155 12.830254 - 8600 16738.669 -0.050581166 0 5269.5304 12.829973 - 8650 15918.256 250.07455 0 5261.3774 24.539208 - 8700 16738.446 0.00084613367 0 5269.5116 10.591358 - 8750 16738.472 -0.010145611 0 5269.5089 10.590277 - 8800 16738.468 0 0 5269.5176 10.590497 - 8850 16738.508 0 0 5269.5303 10.590596 - 8900 16738.509 0 0 5269.5306 10.590599 - 8950 16738.496 0 0 5269.5266 10.590568 - 9000 16738.477 0 0 5269.5204 10.59052 - 9050 16738.455 0 0 5269.5135 10.590465 - 9100 16738.477 0 0 5269.5205 10.590519 - 9150 16738.512 0 0 5269.5315 10.590606 - 9200 16738.502 0 0 5269.5285 10.590583 - 9250 16738.493 0 0 5269.5254 10.590559 - 9300 16738.482 0 0 5269.522 10.590532 - 9350 16738.46 0 0 5269.5151 10.590478 - 9400 16738.48 0 0 5269.5216 10.590528 - 9450 16738.509 0 0 5269.5306 10.590599 - 9500 16738.49 0 0 5269.5247 10.590554 - 9550 16738.484 0 0 5269.5226 10.590536 - 9600 16738.483 0 0 5269.5223 10.590534 - 9650 16738.464 0 0 5269.5165 10.590489 - 9700 16738.484 0 0 5269.5228 10.590537 - 9750 16738.507 0 0 5269.53 10.590595 - 9800 16738.482 0 0 5269.522 10.590532 - 9850 16738.478 0 0 5269.5207 10.590521 - 9900 16738.487 -0.00030979882 0 5269.5233 10.590538 - 9950 16738.476 -0.00095967357 0 5269.5193 10.590496 - 10000 16738.494 -0.00062714625 0 5269.5253 10.590548 -Loop time of 0.166547 on 1 procs for 10000 steps with 81 atoms + 5250 16738.448 -0.001279392 0 5269.5102 13.090114 + 5300 16738.456 -0.0064376391 0 5269.5075 13.090026 + 5350 16738.479 -0.020383841 0 5269.5007 13.089897 + 5400 16735.845 0.7988947 0 5269.4909 13.136244 + 5450 16735.558 0.87620022 0 5269.4778 12.324482 + 5500 16711.494 8.4724178 0 5269.4984 12.656579 + 5550 16454.525 89.074815 0 5269.2031 16.996503 + 5600 16713.084 7.9801418 0 5269.5065 13.774979 + 5650 16738.676 -0.079987748 0 5269.5033 13.168297 + 5700 16446.281 91.866085 0 5269.399 23.764663 + 5750 16738.549 -0.039869084 0 5269.5034 13.378122 + 5800 16738.487 -0.014994478 0 5269.5086 13.378399 + 5850 16738.466 -0.0051267616 0 5269.512 13.37856 + 5900 16738.462 -0.0043690142 0 5269.5113 13.378573 + 5950 16738.528 -0.032727415 0 5269.5039 13.378197 + 6000 16702.774 10.969438 0 5269.2502 13.788852 + 6050 16682.271 17.483137 0 5269.3092 13.353101 + 6100 16738.508 -0.028838222 0 5269.5016 12.521084 + 6150 16738.425 -0.0067595536 0 5269.4974 12.521223 + 6200 16738.401 -0.0011499893 0 5269.4955 12.521254 + 6250 16738.455 0 0 5269.5135 12.52141 + 6300 16738.523 0 0 5269.5352 12.52158 + 6350 16738.503 0 0 5269.5287 12.521531 + 6400 16738.427 0 0 5269.5047 12.521344 + 6450 16738.399 0 0 5269.496 12.521274 + 6500 16738.425 0 0 5269.5042 12.521337 + 6550 16738.441 0 0 5269.5093 12.521378 + 6600 16738.42 0 0 5269.5025 12.521326 + 6650 16738.398 0 0 5269.4957 12.521272 + 6700 16738.435 0 0 5269.5074 12.521362 + 6750 16738.505 0 0 5269.5293 12.521534 + 6800 16738.508 0 0 5269.5303 12.521543 + 6850 16738.446 0 0 5269.5108 12.521391 + 6900 16738.414 0 0 5269.5009 12.521312 + 6950 16738.432 0 0 5269.5063 12.521354 + 7000 16738.444 0 0 5269.5102 12.521385 + 7050 16738.421 0 0 5269.5029 12.521329 + 7100 16738.393 0 0 5269.4941 12.521259 + 7150 16738.419 0 0 5269.5022 12.521322 + 7200 16738.489 0 0 5269.5244 12.521495 + 7250 16738.505 0 0 5269.5293 12.521535 + 7300 16738.443 0 0 5269.5098 12.521383 + 7350 16738.404 0 0 5269.4976 12.521287 + 7400 16738.43 0 0 5269.5058 12.52135 + 7450 16738.461 0 0 5269.5156 12.521427 + 7500 16738.447 0 0 5269.5109 12.521392 + 7550 16738.407 0 0 5269.4986 12.521295 + 7600 16738.412 0 0 5269.5002 12.521306 + 7650 16738.478 0 0 5269.5208 12.521467 + 7700 16738.51 0 0 5269.5309 12.521547 + 7750 16738.454 0 0 5269.5135 12.521412 + 7800 16738.398 0 0 5269.4958 12.521273 + 7850 16738.407 -0.0002118108 0 5269.4982 12.521289 + 7900 16738.441 -0.00021679711 0 5269.509 12.521373 + 7950 16738.446 -0.00023848139 0 5269.5107 12.521386 + 8000 16738.423 0 0 5269.5035 12.521333 + 8050 16738.423 0 0 5269.5034 12.521332 + 8100 16738.478 -0.00069622994 0 5269.52 12.521454 + 8150 16738.523 -0.0040058408 0 5269.531 12.521501 + 8200 16738.486 -0.0092298229 0 5269.5142 12.521334 + 8250 16738.458 -0.023189671 0 5269.4914 12.521014 + 8300 16738.513 -0.045845677 0 5269.4861 12.520779 + 8350 16723.745 4.5690412 0 5269.4516 12.849325 + 8400 16738.466 -0.020158442 0 5269.497 12.835773 + 8450 16738.437 -0.012822892 0 5269.4952 12.829936 + 8500 16738.408 -0.0016837088 0 5269.4972 12.830061 + 8550 16738.464 -0.00097379467 0 5269.5155 12.830216 + 8600 16738.669 -0.050578079 0 5269.5304 12.829934 + 8650 15917.563 250.28318 0 5261.3678 24.54572 + 8700 16738.445 0.0012168759 0 5269.5117 10.589499 + 8750 16738.473 -0.010164589 0 5269.509 10.588414 + 8800 16738.468 0 0 5269.5177 10.588633 + 8850 16738.508 0 0 5269.5304 10.588733 + 8900 16738.509 0 0 5269.5307 10.588736 + 8950 16738.496 0 0 5269.5266 10.588705 + 9000 16738.477 0 0 5269.5204 10.588656 + 9050 16738.455 0 0 5269.5135 10.588602 + 9100 16738.477 0 0 5269.5206 10.588656 + 9150 16738.512 0 0 5269.5316 10.588743 + 9200 16738.502 0 0 5269.5285 10.58872 + 9250 16738.493 0 0 5269.5255 10.588696 + 9300 16738.482 0 0 5269.522 10.588669 + 9350 16738.46 0 0 5269.5151 10.588615 + 9400 16738.481 0 0 5269.5217 10.588665 + 9450 16738.509 0 0 5269.5307 10.588736 + 9500 16738.491 0 0 5269.5248 10.58869 + 9550 16738.484 0 0 5269.5227 10.588674 + 9600 16738.483 0 0 5269.5223 10.588671 + 9650 16738.464 0 0 5269.5166 10.588626 + 9700 16738.484 0 0 5269.5229 10.588674 + 9750 16738.507 0 0 5269.5301 10.588731 + 9800 16738.482 0 0 5269.5221 10.588669 + 9850 16738.478 0 0 5269.5208 10.588659 + 9900 16738.487 -0.00030979474 0 5269.5233 10.588675 + 9950 16738.476 -0.00095968581 0 5269.5193 10.588632 + 10000 16738.494 -0.00062717822 0 5269.5253 10.588684 +Loop time of 0.171181 on 1 procs for 10000 steps with 81 atoms -Performance: 518773.777 tau/day, 60043.261 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 504728.317 tau/day, 58417.629 timesteps/s +97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.011439 | 0.011439 | 0.011439 | 0.0 | 6.87 -Neigh | 0.038572 | 0.038572 | 0.038572 | 0.0 | 23.16 -Comm | 0.0085464 | 0.0085464 | 0.0085464 | 0.0 | 5.13 -Output | 0.0025046 | 0.0025046 | 0.0025046 | 0.0 | 1.50 -Modify | 0.099479 | 0.099479 | 0.099479 | 0.0 | 59.73 -Other | | 0.006005 | | | 3.61 +Pair | 0.011004 | 0.011004 | 0.011004 | 0.0 | 6.43 +Neigh | 0.041984 | 0.041984 | 0.041984 | 0.0 | 24.53 +Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 7.16 +Output | 0.0017002 | 0.0017002 | 0.0017002 | 0.0 | 0.99 +Modify | 0.098894 | 0.098894 | 0.098894 | 0.0 | 57.77 +Other | | 0.005337 | | | 3.12 Nlocal: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/rigid/log.20Apr18.rigid.nve.g++.4 b/examples/rigid/log.27Nov18.rigid.nve.g++.4 similarity index 72% rename from examples/rigid/log.20Apr18.rigid.nve.g++.4 rename to examples/rigid/log.27Nov18.rigid.nve.g++.4 index 782457b42795a959c6a2dfbfcd003226e40bba24..bc79d9730f36c55d00f82e11bedac9c0edc2a130 100644 --- a/examples/rigid/log.20Apr18.rigid.nve.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.nve.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -200,126 +200,126 @@ Step Temp E_pair E_mol TotEng Press 4600 16738.425 0 0 5269.5042 12.383376 4650 16738.404 -0.0014438316 0 5269.4961 12.383299 4700 16738.444 -0.024020551 0 5269.4862 12.382975 - 4750 16738.49 -0.048521424 0 5269.4761 12.385777 - 4800 16735.057 1.0347218 0 5269.4786 12.43543 + 4750 16738.49 -0.048521428 0 5269.4761 12.385777 + 4800 16735.057 1.0347217 0 5269.4786 12.43543 4850 16735.441 0.92650925 0 5269.4913 12.418653 4900 16723.839 4.5908973 0 5269.5033 13.410103 - 4950 16738.531 -0.021537669 0 5269.5159 13.089982 - 5000 16738.45 -0.0042589693 0 5269.5077 13.090062 - 5050 16738.409 -0.00024692474 0 5269.4987 13.090038 + 4950 16738.531 -0.02153767 0 5269.5159 13.089982 + 5000 16738.45 -0.0042589696 0 5269.5077 13.090062 + 5050 16738.409 -0.00024692476 0 5269.4987 13.090038 5100 16738.404 0 0 5269.4976 13.090032 5150 16738.421 0 0 5269.5029 13.090073 5200 16738.44 0 0 5269.5087 13.090119 - 5250 16738.448 -0.0012793921 0 5269.5102 13.090114 - 5300 16738.456 -0.0064376396 0 5269.5075 13.090026 - 5350 16738.479 -0.020383843 0 5269.5007 13.089898 - 5400 16735.845 0.79889489 0 5269.4909 13.136244 - 5450 16735.558 0.87619907 0 5269.4778 12.324482 - 5500 16711.494 8.4724273 0 5269.4984 12.656579 - 5550 16454.525 89.074821 0 5269.2031 16.996502 - 5600 16713.084 7.9801107 0 5269.5065 13.774972 - 5650 16738.676 -0.079987805 0 5269.5033 13.168292 - 5700 16446.281 91.866085 0 5269.399 23.764659 - 5750 16738.549 -0.039869082 0 5269.5034 13.378118 - 5800 16738.487 -0.014994465 0 5269.5086 13.378394 - 5850 16738.466 -0.0051267396 0 5269.512 13.378555 - 5900 16738.462 -0.004368998 0 5269.5113 13.378568 - 5950 16738.528 -0.032727397 0 5269.5039 13.378192 - 6000 16702.774 10.969422 0 5269.2502 13.788847 - 6050 16682.271 17.483223 0 5269.3092 13.353098 - 6100 16738.508 -0.028838294 0 5269.5016 12.521077 - 6150 16738.425 -0.0067595586 0 5269.4974 12.521216 - 6200 16738.401 -0.0011499906 0 5269.4955 12.521248 - 6250 16738.455 0 0 5269.5136 12.521404 - 6300 16738.523 0 0 5269.5352 12.521573 - 6350 16738.503 0 0 5269.5287 12.521525 - 6400 16738.427 0 0 5269.5047 12.521337 - 6450 16738.399 0 0 5269.496 12.521268 - 6500 16738.425 0 0 5269.5042 12.521331 - 6550 16738.441 0 0 5269.5093 12.521372 - 6600 16738.42 0 0 5269.5025 12.521319 - 6650 16738.398 0 0 5269.4957 12.521266 - 6700 16738.435 0 0 5269.5074 12.521355 - 6750 16738.505 0 0 5269.5293 12.521527 - 6800 16738.508 0 0 5269.5303 12.521536 - 6850 16738.446 0 0 5269.5108 12.521384 - 6900 16738.414 0 0 5269.5009 12.521306 - 6950 16738.432 0 0 5269.5063 12.521348 - 7000 16738.444 0 0 5269.5102 12.521379 - 7050 16738.421 0 0 5269.5029 12.521322 - 7100 16738.393 0 0 5269.4941 12.521253 - 7150 16738.419 0 0 5269.5022 12.521315 - 7200 16738.489 0 0 5269.5244 12.521489 - 7250 16738.505 0 0 5269.5293 12.521528 - 7300 16738.443 0 0 5269.5098 12.521377 - 7350 16738.404 0 0 5269.4976 12.521281 - 7400 16738.43 0 0 5269.5058 12.521344 - 7450 16738.461 0 0 5269.5156 12.521421 - 7500 16738.447 0 0 5269.5109 12.521385 - 7550 16738.407 0 0 5269.4986 12.521288 - 7600 16738.412 0 0 5269.5002 12.5213 - 7650 16738.478 0 0 5269.5208 12.521461 - 7700 16738.51 0 0 5269.5309 12.521541 - 7750 16738.454 0 0 5269.5135 12.521406 - 7800 16738.398 0 0 5269.4958 12.521267 - 7850 16738.407 -0.00021180715 0 5269.4982 12.521283 - 7900 16738.441 -0.0002167946 0 5269.509 12.521367 - 7950 16738.446 -0.0002384787 0 5269.5107 12.52138 - 8000 16738.423 0 0 5269.5035 12.521327 - 8050 16738.423 0 0 5269.5034 12.521325 - 8100 16738.478 -0.00069624484 0 5269.52 12.521448 - 8150 16738.523 -0.0040058183 0 5269.531 12.521494 - 8200 16738.486 -0.0092298512 0 5269.5142 12.521328 - 8250 16738.458 -0.023189661 0 5269.4914 12.521008 - 8300 16738.513 -0.045847765 0 5269.4861 12.520773 - 8350 16723.735 4.5720344 0 5269.4516 12.849543 - 8400 16738.466 -0.02019859 0 5269.497 12.835812 - 8450 16738.437 -0.012822198 0 5269.4952 12.829979 - 8500 16738.408 -0.0016833646 0 5269.4972 12.830104 - 8550 16738.464 -0.00097382606 0 5269.5155 12.830258 - 8600 16738.669 -0.050581176 0 5269.5304 12.829977 - 8650 15918.073 250.131 0 5261.3761 24.542327 - 8700 16738.446 0.00085039409 0 5269.5116 10.59114 - 8750 16738.472 -0.010146632 0 5269.5089 10.590059 - 8800 16738.468 0 0 5269.5176 10.590278 - 8850 16738.508 0 0 5269.5303 10.590378 - 8900 16738.509 0 0 5269.5306 10.590381 - 8950 16738.496 0 0 5269.5266 10.590349 - 9000 16738.477 0 0 5269.5204 10.590302 - 9050 16738.455 0 0 5269.5135 10.590247 - 9100 16738.477 0 0 5269.5205 10.590301 - 9150 16738.512 0 0 5269.5315 10.590388 - 9200 16738.502 0 0 5269.5285 10.590364 - 9250 16738.493 0 0 5269.5254 10.59034 - 9300 16738.482 0 0 5269.522 10.590314 - 9350 16738.46 0 0 5269.5151 10.59026 - 9400 16738.48 0 0 5269.5216 10.59031 - 9450 16738.509 0 0 5269.5306 10.590381 - 9500 16738.49 0 0 5269.5247 10.590335 - 9550 16738.484 0 0 5269.5226 10.590318 - 9600 16738.483 0 0 5269.5223 10.590316 - 9650 16738.464 0 0 5269.5165 10.590271 - 9700 16738.484 0 0 5269.5228 10.590319 - 9750 16738.507 0 0 5269.53 10.590376 - 9800 16738.482 0 0 5269.522 10.590314 - 9850 16738.478 0 0 5269.5207 10.590303 - 9900 16738.487 -0.00030979874 0 5269.5233 10.59032 - 9950 16738.476 -0.00095967134 0 5269.5192 10.590278 - 10000 16738.494 -0.00062714318 0 5269.5253 10.590329 -Loop time of 0.22441 on 4 procs for 10000 steps with 81 atoms + 5250 16738.448 -0.001279392 0 5269.5102 13.090114 + 5300 16738.456 -0.0064376392 0 5269.5075 13.090026 + 5350 16738.479 -0.020383842 0 5269.5007 13.089897 + 5400 16735.845 0.79889474 0 5269.4909 13.136244 + 5450 16735.558 0.87619992 0 5269.4778 12.324482 + 5500 16711.494 8.4724208 0 5269.4984 12.656579 + 5550 16454.525 89.074816 0 5269.2031 16.996503 + 5600 16713.084 7.9801334 0 5269.5065 13.774977 + 5650 16738.676 -0.079987764 0 5269.5033 13.168295 + 5700 16446.281 91.866085 0 5269.399 23.764662 + 5750 16738.549 -0.039869084 0 5269.5034 13.378121 + 5800 16738.487 -0.014994475 0 5269.5086 13.378397 + 5850 16738.466 -0.0051267556 0 5269.512 13.378559 + 5900 16738.462 -0.0043690097 0 5269.5113 13.378572 + 5950 16738.528 -0.03272741 0 5269.5039 13.378195 + 6000 16702.774 10.969434 0 5269.2502 13.788851 + 6050 16682.271 17.483158 0 5269.3092 13.3531 + 6100 16738.508 -0.028838239 0 5269.5016 12.521082 + 6150 16738.425 -0.0067595542 0 5269.4974 12.521221 + 6200 16738.401 -0.0011499896 0 5269.4955 12.521252 + 6250 16738.455 0 0 5269.5135 12.521408 + 6300 16738.523 0 0 5269.5352 12.521578 + 6350 16738.503 0 0 5269.5287 12.52153 + 6400 16738.427 0 0 5269.5047 12.521342 + 6450 16738.399 0 0 5269.496 12.521273 + 6500 16738.425 0 0 5269.5042 12.521336 + 6550 16738.441 0 0 5269.5093 12.521377 + 6600 16738.42 0 0 5269.5025 12.521324 + 6650 16738.398 0 0 5269.4957 12.52127 + 6700 16738.435 0 0 5269.5074 12.52136 + 6750 16738.505 0 0 5269.5293 12.521532 + 6800 16738.508 0 0 5269.5303 12.521541 + 6850 16738.446 0 0 5269.5108 12.521389 + 6900 16738.414 0 0 5269.5009 12.521311 + 6950 16738.432 0 0 5269.5063 12.521353 + 7000 16738.444 0 0 5269.5102 12.521383 + 7050 16738.421 0 0 5269.5029 12.521327 + 7100 16738.393 0 0 5269.4941 12.521258 + 7150 16738.419 0 0 5269.5022 12.52132 + 7200 16738.489 0 0 5269.5244 12.521494 + 7250 16738.505 0 0 5269.5293 12.521533 + 7300 16738.443 0 0 5269.5098 12.521381 + 7350 16738.404 0 0 5269.4976 12.521285 + 7400 16738.43 0 0 5269.5058 12.521348 + 7450 16738.461 0 0 5269.5156 12.521425 + 7500 16738.447 0 0 5269.5109 12.52139 + 7550 16738.407 0 0 5269.4986 12.521293 + 7600 16738.412 0 0 5269.5002 12.521305 + 7650 16738.478 0 0 5269.5208 12.521465 + 7700 16738.51 0 0 5269.5309 12.521546 + 7750 16738.454 0 0 5269.5135 12.52141 + 7800 16738.398 0 0 5269.4958 12.521272 + 7850 16738.407 -0.00021180981 0 5269.4982 12.521288 + 7900 16738.441 -0.0002167964 0 5269.509 12.521371 + 7950 16738.446 -0.00023848065 0 5269.5107 12.521385 + 8000 16738.423 0 0 5269.5035 12.521331 + 8050 16738.423 0 0 5269.5034 12.52133 + 8100 16738.478 -0.00069623408 0 5269.52 12.521452 + 8150 16738.523 -0.0040058355 0 5269.531 12.521499 + 8200 16738.486 -0.0092298325 0 5269.5142 12.521332 + 8250 16738.458 -0.023189665 0 5269.4914 12.521012 + 8300 16738.513 -0.045846242 0 5269.4861 12.520778 + 8350 16723.742 4.5698786 0 5269.4516 12.849386 + 8400 16738.466 -0.02016972 0 5269.497 12.835784 + 8450 16738.437 -0.012822703 0 5269.4952 12.829948 + 8500 16738.408 -0.0016836132 0 5269.4972 12.830073 + 8550 16738.464 -0.00097380297 0 5269.5155 12.830227 + 8600 16738.669 -0.050578946 0 5269.5304 12.829946 + 8650 15917.707 250.24016 0 5261.3702 24.544744 + 8700 16738.445 0.0010615265 0 5269.5117 10.589987 + 8750 16738.473 -0.010158834 0 5269.509 10.588904 + 8800 16738.468 0 0 5269.5176 10.589124 + 8850 16738.508 0 0 5269.5304 10.589223 + 8900 16738.509 0 0 5269.5306 10.589226 + 8950 16738.496 0 0 5269.5266 10.589195 + 9000 16738.477 0 0 5269.5204 10.589147 + 9050 16738.455 0 0 5269.5135 10.589092 + 9100 16738.477 0 0 5269.5206 10.589146 + 9150 16738.512 0 0 5269.5316 10.589233 + 9200 16738.502 0 0 5269.5285 10.58921 + 9250 16738.493 0 0 5269.5255 10.589186 + 9300 16738.482 0 0 5269.522 10.589159 + 9350 16738.46 0 0 5269.5151 10.589105 + 9400 16738.481 0 0 5269.5217 10.589155 + 9450 16738.509 0 0 5269.5307 10.589226 + 9500 16738.491 0 0 5269.5248 10.589181 + 9550 16738.484 0 0 5269.5227 10.589164 + 9600 16738.483 0 0 5269.5223 10.589161 + 9650 16738.464 0 0 5269.5166 10.589116 + 9700 16738.484 0 0 5269.5228 10.589164 + 9750 16738.507 0 0 5269.5301 10.589221 + 9800 16738.482 0 0 5269.5221 10.589159 + 9850 16738.478 0 0 5269.5208 10.589149 + 9900 16738.487 -0.00030979591 0 5269.5233 10.589165 + 9950 16738.476 -0.0009596827 0 5269.5193 10.589123 + 10000 16738.494 -0.0006271698 0 5269.5253 10.589175 +Loop time of 0.212511 on 4 procs for 10000 steps with 81 atoms -Performance: 385008.767 tau/day, 44561.200 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 406566.385 tau/day, 47056.295 timesteps/s +91.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0032785 | 0.0039999 | 0.0052714 | 1.3 | 1.78 -Neigh | 0.010548 | 0.012524 | 0.016082 | 1.9 | 5.58 -Comm | 0.082771 | 0.087847 | 0.091037 | 1.1 | 39.15 -Output | 0.0042846 | 0.0045864 | 0.0054133 | 0.7 | 2.04 -Modify | 0.10401 | 0.10533 | 0.10736 | 0.4 | 46.94 -Other | | 0.01013 | | | 4.51 +Pair | 0.0032909 | 0.0039915 | 0.0048544 | 0.9 | 1.88 +Neigh | 0.011434 | 0.01325 | 0.016991 | 1.9 | 6.24 +Comm | 0.076038 | 0.082493 | 0.088069 | 1.5 | 38.82 +Output | 0.0031183 | 0.0045295 | 0.0086036 | 3.5 | 2.13 +Modify | 0.099662 | 0.10206 | 0.10679 | 0.9 | 48.02 +Other | | 0.00619 | | | 2.91 Nlocal: 20.25 ave 34 max 9 min Histogram: 2 0 0 0 0 0 0 1 0 1 diff --git a/examples/rigid/log.27Nov18.rigid.poems.g++.1 b/examples/rigid/log.27Nov18.rigid.poems.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..e279b8a73e67b74f10e8390d209bf9aecd02bd80 --- /dev/null +++ b/examples/rigid/log.27Nov18.rigid.poems.g++.1 @@ -0,0 +1,338 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems + +#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 18 18 18 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.292 | 3.292 | 3.292 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384277 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184717 + 1150 20849.582 206.01695 0 3680.9472 -0.86699149 + 1200 21815.003 45.317414 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064078 + 1300 20780.781 217.36506 0 3680.8286 6.0538616 + 1350 20558.971 254.36482 0 3680.8601 -3.6773952 + 1400 21485.029 99.812921 0 3680.6511 -16.185473 + 1450 21771.107 52.15961 0 3680.6775 -2.4756673 + 1500 21520.948 93.503927 0 3680.3286 2.1023576 + 1550 21351.418 121.68137 0 3680.2511 5.5159947 + 1600 20778.805 216.92177 0 3680.0559 15.089188 + 1650 21477.638 100.21836 0 3679.8247 -1.1045746 + 1700 18501.339 596.47914 0 3680.0357 -15.679679 + 1750 18563.642 587.34785 0 3681.2882 33.532209 + 1800 19110.185 494.8234 0 3679.8543 18.024046 + 1850 21364.191 119.23545 0 3679.9339 2.5291103 + 1900 20146.626 322.14867 0 3679.9197 5.7313218 + 1950 20692.672 231.25325 0 3680.0319 4.2977763 + 2000 20943.904 189.11235 0 3679.7629 -22.645121 + 2050 19668.057 401.82994 0 3679.8394 3.6251916 + 2100 20280.442 299.76155 0 3679.8353 7.4807949 + 2150 19181.86 483.522 0 3680.4987 22.620507 + 2200 21300.161 130.70534 0 3680.7322 4.7102665 + 2250 20486.943 266.63931 0 3681.1299 -8.6456512 + 2300 18653.122 572.24819 0 3681.1018 -5.2637122 + 2350 21513.523 95.614901 0 3681.2021 -9.3621767 + 2400 21466.272 103.56446 0 3681.2765 -29.561368 + 2450 20100.105 332.27123 0 3682.2887 35.744287 + 2500 20764.395 221.6677 0 3682.4001 -12.468906 + 2550 20435.699 276.31055 0 3682.2603 -22.413697 + 2600 21466.467 104.53618 0 3682.2807 -10.078508 + 2650 20814.737 213.23892 0 3682.3617 5.1390411 + 2700 18565.761 588.3578 0 3682.6513 22.27664 + 2750 20772.36 220.1607 0 3682.2206 -7.9448198 + 2800 21018.563 179.10058 0 3682.1945 -7.0717829 + 2850 16789.412 884.21472 0 3682.4501 33.279015 + 2900 19304.363 464.75282 0 3682.1466 7.947554 + 2950 20513.758 263.07578 0 3682.0355 2.2361434 + 3000 20617.309 245.95251 0 3682.1706 -0.75213689 + 3050 18567.52 587.90473 0 3682.4914 -4.0112006 + 3100 18696.577 566.20617 0 3682.3023 -1.4814167 + 3150 19864.606 371.56078 0 3682.3284 8.9362836 + 3200 18902.643 532.04614 0 3682.4867 0.76630303 + 3250 21110.454 163.86212 0 3682.271 -1.6253894 + 3300 19369.939 454.05833 0 3682.3816 4.9066544 + 3350 19082.603 501.69905 0 3682.133 3.5982292 + 3400 19527.779 426.918 0 3681.5478 6.9612143 + 3450 19892.953 366.19989 0 3681.6921 3.0050426 + 3500 19708.981 396.84552 0 3681.6756 7.0757635 + 3550 20256.096 306.23937 0 3682.2554 -1.752138 + 3600 21289.889 133.93823 0 3682.253 -3.7462615 + 3650 18333.877 627.18028 0 3682.8264 -15.276791 + 3700 19829.133 377.33753 0 3682.1931 -6.269648 + 3750 20771.635 220.07171 0 3682.0109 -28.479036 + 3800 18373.813 619.79253 0 3682.0947 29.594781 + 3850 19320.99 461.92786 0 3682.0928 -5.3212101 + 3900 16119.825 995.68064 0 3682.3182 -8.4683118 + 3950 15556.948 1091.3655 0 3684.1902 20.98273 + 4000 20000.464 348.24891 0 3681.6596 7.1589745 + 4050 18870.219 536.59924 0 3681.6358 -3.7997025 + 4100 19889.518 367.49253 0 3682.4122 -14.091266 + 4150 15789.623 1051.3399 0 3682.9438 -4.4152389 + 4200 20548.889 256.83493 0 3681.6498 0.92234153 + 4250 20681.925 235.46113 0 3682.4487 -11.515773 + 4300 19330.404 460.80975 0 3682.5437 -22.351775 + 4350 19369.443 453.35405 0 3681.5945 29.418242 + 4400 20762.165 222.24133 0 3682.6021 2.6627047 + 4450 19984.657 350.71294 0 3681.4891 28.88731 + 4500 21167.58 154.25344 0 3682.1834 -3.0784322 + 4550 18133.576 660.73671 0 3682.9995 2.5305835 + 4600 19935.069 360.36826 0 3682.8798 2.4575034 + 4650 21413.76 113.86464 0 3682.8246 -5.1271547 + 4700 21716.333 63.609419 0 3682.9982 -2.4708049 + 4750 21352.947 124.36961 0 3683.1941 -0.29026265 + 4800 19043.788 508.8617 0 3682.8264 14.797006 + 4850 20516.121 263.78758 0 3683.1411 7.1348281 + 4900 20624.5 245.81827 0 3683.235 0.34708051 + 4950 20317.197 296.68937 0 3682.8889 -0.55065946 + 5000 18346.865 625.37246 0 3683.1832 7.3371413 + 5050 18867.53 538.49153 0 3683.0799 1.9249866 + 5100 18790.276 551.17224 0 3682.885 2.2333017 + 5150 20241.365 311.84683 0 3685.4076 -3.998004 + 5200 17685.058 739.76418 0 3687.2739 3.2835025 + 5250 18496.626 604.58166 0 3687.3526 -10.185776 + 5300 18420.042 617.82026 0 3687.8273 -16.392458 + 5350 18767.338 559.0349 0 3686.9246 4.5320767 + 5400 20423.245 284.90517 0 3688.7794 -8.6356656 + 5450 21080.398 176.18494 0 3689.5846 -16.450038 + 5500 16684.424 909.12643 0 3689.8637 49.94555 + 5550 20132.31 335.03663 0 3690.4216 -16.018038 + 5600 20430.923 285.17562 0 3690.3295 -5.0773675 + 5650 20479.943 276.55962 0 3689.8834 5.4334564 + 5700 20061.532 345.95553 0 3689.5441 -16.230658 + 5750 20523.759 268.92217 0 3689.5487 -4.4128812 + 5800 18900.356 537.65462 0 3687.7139 13.605549 + 5850 20280.502 310.27193 0 3690.3556 -4.7884959 + 5900 19050.26 515.66087 0 3690.7042 7.8864722 + 5950 19566.917 430.2997 0 3691.4525 31.715268 + 6000 18878.118 544.75449 0 3691.1076 -4.2415329 + 6050 19308.682 471.70734 0 3689.821 -10.561614 + 6100 18776.194 560.04764 0 3689.4133 -7.7286747 + 6150 21475.064 110.1508 0 3689.3281 -3.6506391 + 6200 19975 360.82675 0 3689.9934 10.282021 + 6250 21396.341 123.5341 0 3689.5909 -5.7215163 + 6300 18533.423 600.87422 0 3689.778 15.408027 + 6350 20653.152 247.19253 0 3689.3846 8.5607784 + 6400 19716.537 403.41487 0 3689.5044 13.165575 + 6450 21120.66 168.79838 0 3688.9084 -0.50382728 + 6500 19700.345 404.7155 0 3688.1064 13.941375 + 6550 10818.393 1892.037 0 3695.1025 38.423155 + 6600 18684.478 574.84755 0 3688.9273 5.9176985 + 6650 19219.732 486.04269 0 3689.3314 18.287659 + 6700 20058.587 344.88255 0 3687.9804 6.5372086 + 6750 21279.318 142.77333 0 3689.3264 2.498188 + 6800 20671.545 244.25024 0 3689.5078 -4.1356416 + 6850 21203.598 155.82001 0 3689.753 -0.0083061182 + 6900 21699.344 73.301497 0 3689.8588 -8.0309898 + 6950 20951.212 197.19403 0 3689.0627 0.76668303 + 7000 20166.275 329.02869 0 3690.0746 2.0083318 + 7050 21554.944 97.465792 0 3689.9564 -3.2420086 + 7100 20817.494 220.25476 0 3689.8372 0.17206182 + 7150 21481.11 109.84029 0 3690.0253 -3.6814741 + 7200 21266.824 145.53099 0 3690.0016 -2.060543 + 7250 19434.684 450.81331 0 3689.9273 9.4822765 + 7300 21246.525 148.96573 0 3690.0532 3.3208839 + 7350 19749.269 398.60049 0 3690.1454 1.0929662 + 7400 20354.792 297.70261 0 3690.168 1.547159 + 7450 19996.859 357.16723 0 3689.977 -0.68412025 + 7500 20179.628 326.53243 0 3689.8038 -2.4805507 + 7550 18765.184 561.65039 0 3689.1811 -1.7976428 + 7600 19457.496 447.04428 0 3689.9603 -1.9055522 + 7650 18206.823 655.57276 0 3690.0433 1.2797964 + 7700 19152.344 497.77422 0 3689.8315 18.145069 + 7750 21387.484 125.48654 0 3690.0673 -2.9915772 + 7800 18127.052 668.61425 0 3689.7896 9.044869 + 7850 21419.557 120.08889 0 3690.015 6.2651717 + 7900 21817.182 53.739819 0 3689.9368 -4.2387416 + 7950 18215.195 654.15494 0 3690.0208 -54.628049 + 8000 21523.503 102.58018 0 3689.8307 -4.84236 + 8050 20720.799 236.28689 0 3689.7535 -9.3725225 + 8100 21196.483 157.3232 0 3690.0704 -7.7222497 + 8150 20869.667 211.65308 0 3689.9309 -6.8438295 + 8200 17790.052 725.72497 0 3690.7336 -25.697688 + 8250 19634.94 417.71929 0 3690.2094 8.861604 + 8300 19135.784 500.92443 0 3690.2218 -3.1245167 + 8350 20191.718 324.93312 0 3690.2195 6.5736107 + 8400 20695.239 241.02378 0 3690.2302 -14.592221 + 8450 21793.857 57.609525 0 3689.9191 -11.509747 + 8500 21271.088 144.43102 0 3689.6124 -0.091587085 + 8550 20064.337 345.21754 0 3689.2737 9.5058471 + 8600 20282.86 308.2307 0 3688.7074 2.265529 + 8650 21223.055 151.24306 0 3688.419 1.7296834 + 8700 18875.342 542.42055 0 3688.3108 6.367148 + 8750 20922.65 201.55122 0 3688.6595 3.4208578 + 8800 21406.54 120.8539 0 3688.6106 1.8253729 + 8850 19868.524 377.05623 0 3688.477 16.327796 + 8900 20025.322 348.94892 0 3686.5025 17.063406 + 8950 21224.374 151.3567 0 3688.7524 -0.11028753 + 9000 21318.309 135.862 0 3688.9135 -0.50826819 + 9050 17538.618 768.00136 0 3691.1043 37.978645 + 9100 21247.861 147.84641 0 3689.1566 -6.7773259 + 9150 18455.677 613.08767 0 3689.0339 -3.4844751 + 9200 19486.859 441.03829 0 3688.8482 -18.602827 + 9250 21774.926 59.710446 0 3688.8648 -13.379919 + 9300 17628.877 750.72321 0 3688.8694 27.797974 + 9350 19827.334 383.85708 0 3688.4128 6.5459021 + 9400 20020.126 351.61742 0 3688.3051 -14.332562 + 9450 21596.338 88.904175 0 3688.2939 1.5779716 + 9500 18981.418 524.60141 0 3688.1711 5.4352409 + 9550 18652.616 579.05144 0 3687.8208 25.600729 + 9600 21198.037 155.23097 0 3688.2371 -3.3586596 + 9650 19958.317 361.32544 0 3687.7115 4.2910178 + 9700 19129.101 499.5993 0 3687.7828 13.267102 + 9750 21913.967 35.689587 0 3688.0174 -7.3222905 + 9800 21314.694 135.43794 0 3687.8869 -9.5613518 + 9850 20899.743 204.82802 0 3688.1185 -2.6321428 + 9900 20288.244 306.5013 0 3687.8753 3.6196618 + 9950 19271.015 475.88527 0 3687.7211 -1.8196764 + 10000 21122.24 167.82714 0 3688.2005 -3.8464842 +Loop time of 6.61148 on 1 procs for 10000 steps with 81 atoms + +Performance: 13068.179 tau/day, 1512.521 timesteps/s +97.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14595 | 0.14595 | 0.14595 | 0.0 | 2.21 +Neigh | 0.10704 | 0.10704 | 0.10704 | 0.0 | 1.62 +Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 0.20 +Output | 0.0047956 | 0.0047956 | 0.0047956 | 0.0 | 0.07 +Modify | 6.3318 | 6.3318 | 6.3318 | 0.0 | 95.77 +Other | | 0.008603 | | | 0.13 + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 95 ave 95 max 95 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 744 ave 744 max 744 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 744 +Ave neighs/atom = 9.18519 +Neighbor list builds = 992 +Dangerous builds = 941 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 diff --git a/examples/rigid/log.27Nov18.rigid.poems.g++.4 b/examples/rigid/log.27Nov18.rigid.poems.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..55ecca3067d9b15f39c943f4a9c9e68f56897fc7 --- /dev/null +++ b/examples/rigid/log.27Nov18.rigid.poems.g++.4 @@ -0,0 +1,338 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 36 45 +10 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 clump5 clump6 clump7 clump8 clump9 +1 clusters, 9 bodies, 8 joints, 81 atoms + +# 2 chains of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 37 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 +#fix 2 all poems group clump5 clump6 clump7 clump8 clump9 + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems + +#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 18 18 18 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.263 | 3.357 | 3.638 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 217.7783 3430.3907 0 3466.6871 -2.7403788 + 50 13679.637 1404.2468 0 3684.1863 12.446066 + 100 16777.225 888.87665 0 3685.0808 -31.828677 + 150 19595.365 418.45042 0 3684.3446 40.709078 + 200 18524.188 596.47273 0 3683.8375 -0.8159371 + 250 21015.789 180.96521 0 3683.5967 -10.042469 + 300 20785.513 219.25314 0 3683.5053 2.6452719 + 350 21072.46 171.2554 0 3683.3321 7.0609024 + 400 19956.414 356.36381 0 3682.4328 19.320259 + 450 20724.42 227.73284 0 3681.8028 8.1259249 + 500 20152.578 322.71466 0 3681.4777 5.4929878 + 550 20017.022 345.29701 0 3681.4673 5.4661666 + 600 17897.743 698.72196 0 3681.6791 3.2854742 + 650 17297.758 796.60256 0 3679.5623 15.191113 + 700 18581.934 584.29715 0 3681.2861 5.1588289 + 750 21774.158 52.821062 0 3681.8474 -10.775664 + 800 21604.055 81.188546 0 3681.8644 -3.2045743 + 850 17821.483 711.53827 0 3681.7854 7.4384276 + 900 21033.292 175.98127 0 3681.5299 -16.345167 + 950 20968.166 186.59847 0 3681.2929 -2.330456 + 1000 20490.66 266.19375 0 3681.3037 11.787983 + 1050 20222.396 310.94072 0 3681.34 -8.3459539 + 1100 21321.687 127.61533 0 3681.2299 -1.2184718 + 1150 20849.582 206.01695 0 3680.9472 -0.8669916 + 1200 21815.003 45.317417 0 3681.1512 1.5988314 + 1250 18655.437 572.41453 0 3681.654 10.064076 + 1300 20780.781 217.36504 0 3680.8286 6.0538619 + 1350 20558.972 254.3648 0 3680.8601 -3.6773987 + 1400 21485.029 99.812949 0 3680.6511 -16.185471 + 1450 21771.108 52.15959 0 3680.6775 -2.4756681 + 1500 21520.948 93.503949 0 3680.3286 2.1023578 + 1550 21351.418 121.6814 0 3680.2511 5.5159978 + 1600 20778.805 216.92171 0 3680.0559 15.089182 + 1650 21477.639 100.2182 0 3679.8247 -1.1045944 + 1700 18501.343 596.47853 0 3680.0357 -15.67963 + 1750 18563.643 587.34767 0 3681.2882 33.532167 + 1800 19110.19 494.82264 0 3679.8543 18.024034 + 1850 21364.196 119.23454 0 3679.9339 2.5291491 + 1900 20146.643 322.14595 0 3679.9197 5.731152 + 1950 20692.67 231.25357 0 3680.0319 4.2977641 + 2000 20943.904 189.11223 0 3679.763 -22.645645 + 2050 19668.152 401.81407 0 3679.8394 3.6255896 + 2100 20280.572 299.73976 0 3679.8351 7.4809355 + 2150 19182.121 483.47905 0 3680.4992 22.615309 + 2200 21299.76 130.77281 0 3680.7327 4.7114154 + 2250 20487.784 266.4995 0 3681.1302 -8.6406776 + 2300 18655.125 571.91487 0 3681.1023 -5.2671669 + 2350 21512.614 95.766913 0 3681.2025 -9.3523428 + 2400 21467.773 103.31519 0 3681.2773 -29.600307 + 2450 20096.937 332.80159 0 3682.2911 35.890912 + 2500 20761.446 222.16118 0 3682.4022 -12.528127 + 2550 20409.6 280.67234 0 3682.2723 -22.277373 + 2600 21469.964 103.95529 0 3682.2826 -10.038267 + 2650 20708.138 231.00516 0 3682.3615 5.3659502 + 2700 18584.743 585.07862 0 3682.5357 21.785261 + 2750 20503.019 264.91491 0 3682.0847 -4.5583917 + 2800 20584.075 251.44664 0 3682.1258 -6.5084595 + 2850 17277.076 802.33356 0 3681.8462 15.519513 + 2900 19392.956 449.92915 0 3682.0885 -4.3829957 + 2950 18371.786 620.29835 0 3682.2626 7.2117592 + 3000 20412.015 280.25302 0 3682.2555 0.32492606 + 3050 20858.248 205.65269 0 3682.0273 4.5055715 + 3100 21561.094 88.438447 0 3681.9541 -3.7523733 + 3150 15471.278 1103.4497 0 3681.9961 -14.576367 + 3200 15386.973 1117.8815 0 3682.377 15.051163 + 3250 19741.037 392.04755 0 3682.2204 -2.6610995 + 3300 20870.191 203.58229 0 3681.9475 -4.7795545 + 3350 16648.228 907.66571 0 3682.3704 -8.9242511 + 3400 20104.016 331.58603 0 3682.2554 6.4783858 + 3450 21421.316 112.28228 0 3682.5015 -8.3484987 + 3500 19284.533 467.80739 0 3681.8962 -12.835452 + 3550 20160.125 322.4476 0 3682.4684 1.6574827 + 3600 16682.415 902.73752 0 3683.14 22.383296 + 3650 16762.19 890.14636 0 3683.8446 16.119412 + 3700 17858.568 707.37212 0 3683.8 -1.6582504 + 3750 20029.881 345.15986 0 3683.4733 -3.1415889 + 3800 20734 227.99158 0 3683.6582 -7.9580418 + 3850 20741.089 226.39408 0 3683.2423 8.3055765 + 3900 18671.251 571.42296 0 3683.2981 -3.7468858 + 3950 19547.209 423.14256 0 3681.0108 5.8312279 + 4000 19739.799 393.58799 0 3683.5544 18.604884 + 4050 20014.121 347.8176 0 3683.5044 9.93387 + 4100 20503.654 266.08691 0 3683.3626 8.1304118 + 4150 18309.702 632.29807 0 3683.9151 -0.0021480359 + 4200 20509.423 265.60353 0 3683.8408 -2.1658857 + 4250 21805.541 50.325935 0 3684.5828 1.082842 + 4300 21420.551 114.90431 0 3684.9962 -1.7985998 + 4350 20256.928 308.74187 0 3684.8966 -11.669472 + 4400 21633.488 79.629274 0 3685.2106 -0.96131785 + 4450 20793.327 219.66955 0 3685.2241 1.3752349 + 4500 18719.484 564.86754 0 3684.7816 2.6308699 + 4550 20966.335 190.68308 0 3685.0722 -18.587627 + 4600 19428.962 446.59618 0 3684.7565 -4.4051672 + 4650 18408.956 616.85009 0 3685.0095 2.777272 + 4700 19215.779 482.57562 0 3685.2054 19.441016 + 4750 20155.927 326.13401 0 3685.4553 6.1734993 + 4800 20918.085 199.31832 0 3685.6659 3.4407437 + 4850 20236.958 312.07276 0 3684.899 3.2612893 + 4900 21419.89 115.36879 0 3685.3505 -4.675951 + 4950 19707.901 401.14828 0 3685.7985 -10.730734 + 5000 19407.201 450.64394 0 3685.1775 17.518981 + 5050 21527.598 97.655186 0 3685.5882 -9.2294707 + 5100 21581.933 88.595517 0 3685.5843 -20.669485 + 5150 21161.214 158.48503 0 3685.3541 -2.7587502 + 5200 21166.679 157.24762 0 3685.0275 -18.180044 + 5250 20909.576 200.23507 0 3685.1644 -16.617303 + 5300 21911.746 33.236563 0 3685.1942 -5.8313967 + 5350 20857.303 208.87453 0 3685.0916 12.176312 + 5400 20958.96 191.96694 0 3685.1269 3.6116429 + 5450 20433.179 279.61178 0 3685.1415 13.324529 + 5500 19604.675 416.88499 0 3684.3308 21.536484 + 5550 18171.145 655.92915 0 3684.4534 -9.2269804 + 5600 19799.907 385.12116 0 3685.1056 22.202165 + 5650 19711.882 399.30581 0 3684.6194 15.93063 + 5700 17908.833 699.52405 0 3684.3295 0.35530356 + 5750 18606.518 583.538 0 3684.6243 -4.4540843 + 5800 21814.053 48.974627 0 3684.6501 -1.5206358 + 5850 18029.107 679.9357 0 3684.7868 12.137677 + 5900 21090.739 169.64502 0 3684.7682 -1.5051545 + 5950 21086.26 170.29075 0 3684.6674 -2.8164474 + 6000 21285.771 136.95608 0 3684.5846 -26.582739 + 6050 21203.994 150.87822 0 3684.8772 -2.6617226 + 6100 21481.553 104.57796 0 3684.8368 -16.524974 + 6150 20354.4 292.57675 0 3684.9767 2.7960207 + 6200 21326.591 130.75243 0 3685.1843 -1.5929194 + 6250 21505.087 101.07817 0 3685.2593 -3.7821931 + 6300 21296.273 135.6593 0 3685.0382 -0.55635908 + 6350 21295.389 135.86485 0 3685.0964 5.6614093 + 6400 16552.242 926.02655 0 3684.7336 14.177218 + 6450 20148.951 327.1151 0 3685.2736 7.4561085 + 6500 20962.151 191.79415 0 3685.486 -4.5436711 + 6550 21710.328 67.433972 0 3685.8219 -5.7678572 + 6600 20698.571 234.79099 0 3684.5528 -2.1984068 + 6650 17892.287 704.05484 0 3686.1026 11.525836 + 6700 21272.999 141.26589 0 3686.7657 0.44088069 + 6750 19558.993 426.46448 0 3686.2966 -16.907401 + 6800 20350.247 295.23951 0 3686.9474 1.1284348 + 6850 18665.05 573.5326 0 3684.3742 17.088712 + 6900 19769.199 392.1551 0 3687.0216 6.7562425 + 6950 19439.159 446.99138 0 3686.8512 -6.0105763 + 7000 19379.907 456.53471 0 3686.5192 -9.0505095 + 7050 19983.754 356.02523 0 3686.651 -5.6274314 + 7100 19867.737 375.47627 0 3686.7658 17.315482 + 7150 19258.794 477.47344 0 3687.2724 14.316676 + 7200 21282.428 139.96051 0 3687.0318 -0.77043459 + 7250 19828.603 381.98919 0 3686.7564 6.5142869 + 7300 20574.582 257.8245 0 3686.9215 -3.6547118 + 7350 21613.467 84.771568 0 3687.0161 -7.5188826 + 7400 21817.009 50.844944 0 3687.0131 -14.888864 + 7450 14937.538 1197.4257 0 3687.0154 1.7540499 + 7500 18326.914 632.40374 0 3686.8894 8.3397357 + 7550 13611.007 1418.4727 0 3686.9739 -19.379482 + 7600 19173.985 491.9482 0 3687.6123 17.229001 + 7650 16911.504 867.33649 0 3685.9204 -21.042834 + 7700 21752.116 61.143705 0 3686.4963 -10.344487 + 7750 20208.337 318.26355 0 3686.3197 13.385814 + 7800 21649.909 77.950987 0 3686.2692 -1.7911084 + 7850 20139.64 329.50319 0 3686.1098 -5.5805093 + 7900 21355.026 126.7642 0 3685.9352 -7.7062172 + 7950 21336.178 129.88925 0 3685.9188 -2.059298 + 8000 21047.596 177.71546 0 3685.6482 0.37963466 + 8050 19217.351 482.62331 0 3685.5152 6.5582595 + 8100 20499.057 268.7173 0 3685.2268 -1.1959737 + 8150 21494.301 102.83829 0 3685.2219 -1.6427647 + 8200 20074.928 339.19817 0 3685.0195 6.285123 + 8250 17335.157 793.47566 0 3682.6685 22.877381 + 8300 17340.544 794.62619 0 3684.7168 3.9147755 + 8350 20529.345 262.51162 0 3684.0691 4.031768 + 8400 18884.747 537.47827 0 3684.9361 22.853404 + 8450 20341.86 293.10484 0 3683.4148 0.33856656 + 8500 19300.282 467.58127 0 3684.2949 12.35507 + 8550 21631.936 78.254534 0 3683.5772 -10.992959 + 8600 20204.913 316.83233 0 3684.3178 20.74228 + 8650 21018.189 181.32054 0 3684.352 1.8412068 + 8700 20161.304 323.97907 0 3684.1964 -2.646629 + 8750 19081.79 504.00155 0 3684.2998 -10.088053 + 8800 20834.489 211.76247 0 3684.1773 14.896336 + 8850 20929.355 196.18335 0 3684.4092 -1.2602398 + 8900 21491.074 102.47788 0 3684.3235 -1.4696758 + 8950 20474.735 271.69461 0 3684.1504 -6.9489258 + 9000 21128.641 162.40732 0 3683.8474 -7.7928168 + 9050 18421.801 614.46442 0 3684.7646 24.40313 + 9100 19301.292 466.98873 0 3683.8707 4.4687046 + 9150 21575.705 88.213763 0 3684.1646 -0.94696984 + 9200 20004.776 350.05448 0 3684.1838 -7.3466605 + 9250 21384.079 120.14472 0 3684.1578 -8.3773844 + 9300 21980.599 20.702393 0 3684.1356 -12.666293 + 9350 21686.606 69.517984 0 3683.9524 -8.8366533 + 9400 20732.704 228.46247 0 3683.9131 -6.4080307 + 9450 19798.859 384.34696 0 3684.1568 7.6198484 + 9500 20270.695 305.22664 0 3683.6758 1.5862486 + 9550 16496.156 935.28481 0 3684.6441 15.001468 + 9600 20642.429 241.08853 0 3681.4934 -9.2159382 + 9650 21292.587 135.4474 0 3684.2119 -0.54770976 + 9700 18888.158 536.60518 0 3684.6315 5.3236926 + 9750 18750.018 559.35922 0 3684.3623 -9.9424949 + 9800 20544.772 259.71076 0 3683.8394 8.732202 + 9850 16698.125 901.90076 0 3684.9216 9.9553329 + 9900 21450.963 109.58687 0 3684.7474 -4.8001999 + 9950 20664.461 240.66995 0 3684.7468 -3.4840781 + 10000 18951.367 526.45428 0 3685.0155 21.512727 +Loop time of 8.99246 on 4 procs for 10000 steps with 81 atoms + +Performance: 9608.051 tau/day, 1112.043 timesteps/s +93.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.01308 | 0.038162 | 0.084123 | 14.4 | 0.42 +Neigh | 0.017227 | 0.032774 | 0.061983 | 10.0 | 0.36 +Comm | 1.329 | 1.5822 | 1.8017 | 13.5 | 17.60 +Output | 0.014984 | 0.029676 | 0.046035 | 6.6 | 0.33 +Modify | 6.8022 | 7.1104 | 7.4356 | 8.6 | 79.07 +Other | | 0.1992 | | | 2.22 + +Nlocal: 20.25 ave 81 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 +Nghost: 46.25 ave 95 max 14 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 249.25 ave 997 max 0 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 997 +Ave neighs/atom = 12.3086 +Neighbor list builds = 993 +Dangerous builds = 943 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/rigid/log.27Nov18.rigid.poems2.g++.1 b/examples/rigid/log.27Nov18.rigid.poems2.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..071e9bcc527b48fd4f04f4de3346bc968c7d5aa5 --- /dev/null +++ b/examples/rigid/log.27Nov18.rigid.poems2.g++.1 @@ -0,0 +1,342 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems2 + +#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363) +WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363) +WARNING: One or more atoms are time integrated more than once (src/modify.cpp:283) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 18 18 18 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.854 | 3.854 | 3.854 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47585 0 3765.6103 -17.923459 + 1500 19223.688 204.15175 0 3764.0939 -1.6134531 + 1550 18147.996 404.12677 0 3764.8668 8.4194779 + 1600 18615.043 317.42467 0 3764.6548 -2.3288934 + 1650 20120.654 38.887913 0 3764.935 -8.7620277 + 1700 19450.907 162.98272 0 3765.0025 2.3254731 + 1750 19374.632 177.37966 0 3765.2744 8.9328774 + 1800 19424.404 167.93966 0 3765.0514 0.081230261 + 1850 17936.249 442.84231 0 3764.3699 6.6010636 + 1900 19982.595 64.406198 0 3764.8868 -2.9529813 + 1950 16215.852 761.91287 0 3764.8485 13.994708 + 2000 18584.422 322.12049 0 3763.68 7.1654003 + 2050 20107.965 41.025754 0 3764.723 -0.3109069 + 2100 20002.333 60.593017 0 3764.7288 -6.7919784 + 2150 16949.762 626.59623 0 3765.441 3.508941 + 2200 20010.953 58.808279 0 3764.5403 -10.862172 + 2250 18982.73 247.00892 0 3762.3292 -0.53807815 + 2300 18401.298 354.87973 0 3762.5274 1.0920554 + 2350 19390.524 172.9415 0 3763.7793 -3.3524932 + 2400 16080.801 786.38838 0 3764.3146 -16.200514 + 2450 18870.412 268.74976 0 3763.2705 11.197736 + 2500 19688.29 117.58223 0 3763.5618 4.382644 + 2550 18870.825 268.78678 0 3763.384 -5.6623656 + 2600 17019.35 611.70808 0 3763.4395 6.3109641 + 2650 18753.285 291.0596 0 3763.8902 2.4120296 + 2700 19742.456 107.20901 0 3763.2193 -0.33061303 + 2750 19522.438 148.16759 0 3763.4339 -1.6254851 + 2800 18304.801 372.55152 0 3762.3295 22.6368 + 2850 18465.36 343.48495 0 3762.9961 4.4169272 + 2900 20151.999 31.372926 0 3763.2245 1.2013699 + 2950 15498.143 892.80071 0 3762.8272 13.263724 + 3000 18728.301 294.65113 0 3762.855 8.1897838 + 3050 18538.466 330.25223 0 3763.3015 8.5865739 + 3100 19081.409 229.5907 0 3763.1849 -4.8573813 + 3150 18498.802 337.11548 0 3762.8195 1.0555321 + 3200 19925.897 73.358029 0 3763.339 -7.7325108 + 3250 19780.108 100.23785 0 3763.2209 -5.5974972 + 3300 19221.043 203.82387 0 3763.2763 4.2703251 + 3350 19025.292 240.11329 0 3763.3156 5.7708328 + 3400 18153.696 401.52086 0 3763.3164 21.076943 + 3450 18611.375 316.50396 0 3763.0548 -3.5484945 + 3500 19931.319 71.969274 0 3762.9543 1.8764978 + 3550 19747.562 106.05439 0 3763.0103 -2.5506186 + 3600 18491.39 338.4134 0 3762.7449 -4.0527808 + 3650 19757.998 104.19207 0 3763.0806 1.4865598 + 3700 20108.003 39.345514 0 3763.0498 0.062827129 + 3750 19222.505 203.28065 0 3763.0039 0.33719277 + 3800 19286.383 191.08831 0 3762.6406 -0.1826802 + 3850 19450.083 161.09138 0 3762.9587 -0.2708263 + 3900 18002.304 429.25655 0 3763.0166 -4.6832439 + 3950 17186.829 582.26502 0 3765.0111 55.816834 + 4000 16826.434 645.84974 0 3761.856 19.675962 + 4050 19227.526 202.18151 0 3762.8344 -0.2596098 + 4100 19908.792 76.084531 0 3762.8978 -2.796813 + 4150 17821.329 462.63065 0 3762.8768 13.069155 + 4200 19917.133 74.574998 0 3762.9329 -6.4181155 + 4250 19012.618 241.96787 0 3762.823 4.0847974 + 4300 19077.34 229.98133 0 3762.8221 4.324323 + 4350 19361.128 177.47406 0 3762.8681 -7.377974 + 4400 18565.044 324.95107 0 3762.9223 2.5229032 + 4450 19352.406 178.98756 0 3762.7665 0.10862717 + 4500 18482.218 340.15496 0 3762.788 12.518301 + 4550 18359.732 362.83749 0 3762.7879 3.7500902 + 4600 19623.618 128.71624 0 3762.7196 -1.1328521 + 4650 17565.707 509.99904 0 3762.9078 1.7135935 + 4700 19876.052 81.892814 0 3762.6431 0.32476108 + 4750 19022.676 239.92262 0 3762.6403 -0.24613022 + 4800 18862.685 269.24248 0 3762.3324 6.2733979 + 4850 19899.174 77.426145 0 3762.4584 0.42535238 + 4900 18250.865 382.72867 0 3762.5185 23.308462 + 4950 18895.847 263.22651 0 3762.4575 8.0634675 + 5000 19096.705 225.69358 0 3762.1204 3.6816481 + 5050 16546.294 698.91312 0 3763.0416 17.453618 + 5100 19501.208 151.20999 0 3762.5449 -1.1231291 + 5150 19479.879 155.00669 0 3762.3917 -3.983378 + 5200 17397.818 541.23039 0 3763.0485 6.1109992 + 5250 18564.869 324.10557 0 3762.0442 9.2244762 + 5300 16271.663 747.52374 0 3760.7947 -6.5256602 + 5350 19831.418 89.851887 0 3762.3367 -2.3453958 + 5400 18723.697 294.67435 0 3762.0256 4.6822081 + 5450 19547.28 142.21934 0 3762.086 -5.5243408 + 5500 19415.447 166.68729 0 3762.1404 -9.5658991 + 5550 18492.721 337.54773 0 3762.1256 6.5184903 + 5600 19391.389 171.14375 0 3762.1416 -0.53835361 + 5650 18503.465 334.62751 0 3761.1951 4.6580363 + 5700 18153.344 399.91064 0 3761.6409 12.851587 + 5750 18342.297 365.14769 0 3761.8694 2.7148176 + 5800 19583.241 135.64969 0 3762.1758 -1.089608 + 5850 15967.283 804.18382 0 3761.088 11.278762 + 5900 19040.271 235.35509 0 3761.3312 5.1352158 + 5950 17920.962 443.17951 0 3761.8762 4.9621366 + 6000 19100.92 224.3946 0 3761.602 -9.537589 + 6050 17982.119 432.3251 0 3762.3472 -2.851617 + 6100 16233.096 755.46191 0 3761.5908 25.113316 + 6150 18316.543 370.01118 0 3761.9635 -1.7445703 + 6200 18483.464 339.13282 0 3761.9966 -2.0857447 + 6250 18609.406 315.56032 0 3761.7467 -12.289208 + 6300 17167.919 582.68212 0 3761.9264 -3.8263397 + 6350 17870.329 452.58116 0 3761.9013 -3.3843134 + 6400 19309.717 186.11786 0 3761.9913 -4.9462739 + 6450 17964.073 435.39924 0 3762.0794 12.272972 + 6500 18772.847 285.61959 0 3762.0727 6.7928648 + 6550 18915.116 259.41365 0 3762.213 -4.1449761 + 6600 19446.628 161.18763 0 3762.415 -2.1906581 + 6650 16348.787 734.99282 0 3762.546 -9.9624546 + 6700 19066.684 231.43863 0 3762.3061 -5.362833 + 6750 14890.323 1004.547 0 3762.0143 37.373013 + 6800 18235.19 385.253 0 3762.1401 0.21012662 + 6850 16447.997 716.11276 0 3762.0382 -9.2095411 + 6900 18343.362 364.81902 0 3761.7379 10.417932 + 6950 16014.084 797.13348 0 3762.7046 6.7906777 + 7000 19120.393 221.29236 0 3762.1059 -1.3461375 + 7050 18055.409 418.30136 0 3761.8957 1.5772317 + 7100 18407.231 353.41868 0 3762.1652 0.61071769 + 7150 18728.136 293.64021 0 3761.8136 5.1649654 + 7200 17706.628 483.07628 0 3762.0815 18.000708 + 7250 19349.505 178.89673 0 3762.1385 2.540201 + 7300 20016.293 55.389159 0 3762.1101 -1.5793163 + 7350 19398.573 169.86661 0 3762.1949 -5.060123 + 7400 19466.526 157.37407 0 3762.2862 1.7158273 + 7450 18440.348 347.09196 0 3761.9712 12.781963 + 7500 19989.907 60.555934 0 3762.3906 -1.5033319 + 7550 19667.28 120.27403 0 3762.363 -3.3502366 + 7600 18497.707 336.15863 0 3761.66 1.7887539 + 7650 17901.957 447.17282 0 3762.3501 0.016725252 + 7700 19758.725 103.3129 0 3762.3361 -23.534448 + 7750 19443.957 161.6532 0 3762.386 -10.323924 + 7800 19776.178 100.1773 0 3762.4324 6.0854422 + 7850 19242.512 198.86705 0 3762.2952 5.2823659 + 7900 19499.929 151.30366 0 3762.4017 12.299911 + 7950 19630.317 127.19541 0 3762.4393 8.0799632 + 8000 19872.384 82.421129 0 3762.4923 2.2126691 + 8050 17747.038 476.27982 0 3762.7683 -7.7042786 + 8100 18832.654 274.78106 0 3762.3095 13.882157 + 8150 19949.814 68.09711 0 3762.5072 -0.54410896 + 8200 17555.866 511.02517 0 3762.1115 6.2471175 + 8250 17800.1 465.9992 0 3762.314 13.583485 + 8300 19755.224 103.89732 0 3762.2721 -1.487243 + 8350 17583.61 506.17539 0 3762.3995 -9.7819128 + 8400 18529.003 330.75623 0 3762.0532 14.731228 + 8450 20155.902 29.797078 0 3762.3716 -8.5711085 + 8500 18047.548 420.54645 0 3762.685 7.3875118 + 8550 19790.794 97.493375 0 3762.4553 -3.3427911 + 8600 19997.902 59.172074 0 3762.4874 3.3479688 + 8650 19987.319 61.148363 0 3762.5037 -1.889232 + 8700 19363.91 176.41833 0 3762.3276 -9.4291288 + 8750 18712.689 296.3979 0 3761.7107 5.9221369 + 8800 19783.17 98.860518 0 3762.4105 -3.5262066 + 8850 18796.049 281.60057 0 3762.3504 -8.2913002 + 8900 16738.277 662.62261 0 3762.3035 8.5838631 + 8950 17869.613 452.25006 0 3761.4377 11.561101 + 9000 18682.512 302.27997 0 3762.0043 3.8878724 + 9050 17513.759 518.50265 0 3761.7914 23.05778 + 9100 17500.686 521.57944 0 3762.4473 -2.8435751 + 9150 19645.683 124.43597 0 3762.5254 -3.0193092 + 9200 18898.897 262.76552 0 3762.5612 3.5891701 + 9250 20114.279 37.614866 0 3762.4813 -0.58120871 + 9300 19562.613 139.54073 0 3762.2468 -3.2630158 + 9350 19679.811 118.05865 0 3762.468 -3.4644363 + 9400 19297.384 188.84527 0 3762.4349 0.40498037 + 9450 18267.029 379.52581 0 3762.309 -0.13762867 + 9500 19951.072 67.63844 0 3762.2814 -7.575539 + 9550 19134.562 218.46835 0 3761.9057 -1.9626244 + 9600 19089.093 227.29178 0 3762.3089 -1.94158 + 9650 16964.603 620.71289 0 3762.3061 16.987042 + 9700 18846.881 271.3129 0 3761.4761 3.4458802 + 9750 19309.225 186.0142 0 3761.7966 9.4048627 + 9800 16359.704 733.51007 0 3763.0849 15.870164 + 9850 19958.532 66.203725 0 3762.2282 6.0043645 + 9900 19864.564 83.502384 0 3762.1253 -0.65360617 + 9950 18996.789 244.25101 0 3762.1749 -2.4961826 + 10000 17933.494 441.33587 0 3762.3532 -6.0731708 +Loop time of 6.84978 on 1 procs for 10000 steps with 81 atoms + +Performance: 12613.550 tau/day, 1459.902 timesteps/s +96.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1054 | 0.1054 | 0.1054 | 0.0 | 1.54 +Neigh | 0.081336 | 0.081336 | 0.081336 | 0.0 | 1.19 +Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 0.25 +Output | 0.0050254 | 0.0050254 | 0.0050254 | 0.0 | 0.07 +Modify | 6.6313 | 6.6313 | 6.6313 | 0.0 | 96.81 +Other | | 0.00962 | | | 0.14 + +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 71 ave 71 max 71 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 612 ave 612 max 612 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 612 +Ave neighs/atom = 7.55556 +Neighbor list builds = 989 +Dangerous builds = 906 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:06 diff --git a/examples/rigid/log.27Nov18.rigid.poems2.g++.4 b/examples/rigid/log.27Nov18.rigid.poems2.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..36856d97eccead6c4578dff0cd43c5fe50ef4e29 --- /dev/null +++ b/examples/rigid/log.27Nov18.rigid.poems2.g++.4 @@ -0,0 +1,342 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Simple rigid body system + +units lj +atom_style atomic + +pair_style lj/cut 2.5 + +read_data data.rigid + orthogonal box = (-12 -12 -12) to (12 12 12) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 81 atoms + +velocity all create 100.0 4928459 + +# unconnected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 10 18 +#group clump3 id <> 19 27 +#group clump4 id <> 28 36 +#group clump5 id <> 37 45 +#group clump6 id <> 46 54 +#group clump7 id <> 55 63 +#group clump8 id <> 64 72 +#group clump9 id <> 73 81 + +#fix 1 all rigid group 9 clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 1 chain of connected bodies + +#group clump1 id <> 1 9 +#group clump2 id <> 9 18 +#group clump3 id <> 18 27 +#group clump4 id <> 27 36 +#group clump5 id <> 36 45 +#group clump6 id <> 45 54 +#group clump7 id <> 54 63 +#group clump8 id <> 63 72 +#group clump9 id <> 72 81 + +#fix 1 all poems group clump1 clump2 clump3 clump4 clump5 # clump6 clump7 clump8 clump9 + +# 2 chains of connected bodies + +group clump1 id <> 1 9 +9 atoms in group clump1 +group clump2 id <> 9 18 +10 atoms in group clump2 +group clump3 id <> 18 27 +10 atoms in group clump3 +group clump4 id <> 27 36 +10 atoms in group clump4 +group clump5 id <> 37 45 +9 atoms in group clump5 +group clump6 id <> 45 54 +10 atoms in group clump6 +group clump7 id <> 54 63 +10 atoms in group clump7 +group clump8 id <> 63 72 +10 atoms in group clump8 +group clump9 id <> 72 81 +10 atoms in group clump9 + +fix 1 all poems group clump1 clump2 clump3 clump4 +1 clusters, 4 bodies, 3 joints, 36 atoms +fix 2 all poems group clump5 clump6 clump7 clump8 clump9 +1 clusters, 5 bodies, 4 joints, 45 atoms + +neigh_modify exclude group clump1 clump1 +neigh_modify exclude group clump2 clump2 +neigh_modify exclude group clump3 clump3 +neigh_modify exclude group clump4 clump4 +neigh_modify exclude group clump5 clump5 +neigh_modify exclude group clump6 clump6 +neigh_modify exclude group clump7 clump7 +neigh_modify exclude group clump8 clump8 +neigh_modify exclude group clump9 clump9 + +thermo 100 + +#dump 1 all atom 50 dump.rigid.poems2 + +#dump 2 all image 100 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 5 + +#dump 3 all movie 100 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 +#dump_modify 3 pad 5 + +timestep 0.0001 +thermo 50 +run 10000 +WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363) +WARNING: More than one fix poems (src/POEMS/fix_poems.cpp:363) +WARNING: One or more atoms are time integrated more than once (src/modify.cpp:283) +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 18 18 18 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.825 | 3.919 | 4.201 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 196.00047 3632.2347 0 3668.5311 -2.7403788 + 50 12167.633 1505.5478 0 3758.8133 35.125973 + 100 17556.978 512.66277 0 3763.9549 11.137534 + 150 19579.586 138.04942 0 3763.8987 -29.953971 + 200 19757.51 105.30542 0 3764.1036 -0.030645317 + 250 18218.374 390.10747 0 3763.8804 13.711001 + 300 19383.039 174.40688 0 3763.8586 5.7240693 + 350 20125.986 36.972611 0 3764.0071 1.9559205 + 400 18888.816 266.10975 0 3764.0386 9.6362168 + 450 19307.656 188.2511 0 3763.743 1.9326206 + 500 16331.197 738.56392 0 3762.8597 9.1715579 + 550 19318.722 186.16172 0 3763.7027 3.0115336 + 600 19455.268 161.20621 0 3764.0336 0.55208034 + 650 18487.011 340.03216 0 3763.5528 -8.0359122 + 700 17321.201 556.32471 0 3763.9545 -13.631751 + 750 18979.187 249.04389 0 3763.7082 -2.6072455 + 800 19342.456 181.85552 0 3763.7918 8.1918726 + 850 19070.641 232.19342 0 3763.7936 7.3148472 + 900 19478.873 156.65987 0 3763.8586 2.4284987 + 950 19912.415 76.437437 0 3763.9216 -1.4667227 + 1000 16003.749 802.39753 0 3766.0548 46.642188 + 1050 19859.583 86.64176 0 3764.3424 -2.1961943 + 1100 19229.575 203.61488 0 3764.6473 -10.632365 + 1150 18821.6 279.15861 0 3764.64 -0.89495035 + 1200 19392.695 173.59744 0 3764.8373 1.8508753 + 1250 16459.624 717.32104 0 3765.3995 33.478127 + 1300 19343.863 182.59043 0 3764.7874 0.75890736 + 1350 20019.643 57.503573 0 3764.8448 0.31444671 + 1400 18549.582 329.31436 0 3764.4221 10.738303 + 1450 15163.926 957.47585 0 3765.6103 -17.923459 + 1500 19223.688 204.15176 0 3764.0939 -1.6134529 + 1550 18147.996 404.12677 0 3764.8668 8.4194781 + 1600 18615.043 317.42468 0 3764.6548 -2.3288926 + 1650 20120.654 38.887908 0 3764.935 -8.7620288 + 1700 19450.907 162.98267 0 3765.0025 2.3254739 + 1750 19374.631 177.3797 0 3765.2744 8.9328773 + 1800 19424.404 167.93965 0 3765.0514 0.081228843 + 1850 17936.227 442.84645 0 3764.3699 6.6011251 + 1900 19982.595 64.406244 0 3764.8868 -2.952971 + 1950 16215.818 761.91942 0 3764.8486 13.994877 + 2000 18584.433 322.11846 0 3763.6801 7.1653695 + 2050 20107.965 41.025796 0 3764.723 -0.31089763 + 2100 20002.329 60.593879 0 3764.7288 -6.7919882 + 2150 16949.817 626.58598 0 3765.4409 3.5087505 + 2200 20010.954 58.8082 0 3764.5403 -10.862143 + 2250 18982.732 247.00854 0 3762.3293 -0.53812607 + 2300 18401.276 354.88369 0 3762.5274 1.0921058 + 2350 19390.535 172.93951 0 3763.7793 -3.3524354 + 2400 16080.475 786.44896 0 3764.3146 -16.201558 + 2450 18870.293 268.77171 0 3763.2704 11.199749 + 2500 19688.508 117.54164 0 3763.5617 4.3806994 + 2550 18870.328 268.87896 0 3763.3841 -5.6641099 + 2600 17020.211 611.54841 0 3763.4394 6.3081434 + 2650 18748.838 291.88478 0 3763.8917 2.4175163 + 2700 19743.991 106.92945 0 3763.224 -0.33916964 + 2750 19525.446 147.60906 0 3763.4324 -1.6251174 + 2800 18257.411 381.40184 0 3762.4038 23.39495 + 2850 18496.796 337.65425 0 3762.9868 4.3657735 + 2900 20163.418 29.253902 0 3763.2203 1.4431917 + 2950 16823.317 646.69817 0 3762.1273 4.9041552 + 3000 19223.007 203.2529 0 3763.069 4.0414458 + 3050 17391.02 542.93746 0 3763.4968 15.139863 + 3100 19205.6 206.57791 0 3763.1705 4.8519241 + 3150 19835.659 90.247763 0 3763.5179 -14.900053 + 3200 18962.776 251.5838 0 3763.2089 -13.706561 + 3250 19418.837 167.29058 0 3763.3716 -2.0866468 + 3300 18628.291 313.69067 0 3763.3742 5.9919715 + 3350 17465.974 529.14439 0 3763.5841 14.122593 + 3400 18488.661 339.6186 0 3763.4448 21.526798 + 3450 19163.152 214.26098 0 3762.9928 4.1888096 + 3500 18000.27 429.81789 0 3763.2011 5.4734485 + 3550 19582.423 136.71887 0 3763.0935 -2.5335675 + 3600 19634.325 127.2219 0 3763.208 -1.9728322 + 3650 19428.114 165.40707 0 3763.2059 -2.3318779 + 3700 19861.116 85.356944 0 3763.3414 -3.9097609 + 3750 19337.239 182.43992 0 3763.4102 -3.3559651 + 3800 19493.146 153.40349 0 3763.2453 -0.71089657 + 3850 18607.616 317.74889 0 3763.6037 3.475832 + 3900 19719.59 111.5553 0 3763.3313 0.58876668 + 3950 19756.661 104.5522 0 3763.1931 3.7526698 + 4000 17904.708 447.1673 0 3762.854 12.270654 + 4050 19588.087 135.80435 0 3763.2279 0.94578945 + 4100 19065.901 232.38235 0 3763.1048 -2.7495195 + 4150 18775.075 286.2257 0 3763.0915 -3.7039858 + 4200 18800.725 281.46601 0 3763.0817 0.15619543 + 4250 19732.687 108.90618 0 3763.1075 3.0865861 + 4300 18278.151 377.63653 0 3762.4794 1.5768601 + 4350 17915.757 445.4804 0 3763.2133 -3.7040484 + 4400 15987.794 802.41575 0 3763.1183 22.252078 + 4450 19302.37 188.69495 0 3763.2079 0.91081327 + 4500 20039.32 52.304099 0 3763.2893 -2.0828905 + 4550 19535.953 145.4374 0 3763.2064 -3.3804255 + 4600 19700.723 114.79823 0 3763.0803 -1.1761163 + 4650 17804.641 465.85788 0 3763.0136 7.5947192 + 4700 19913.881 75.240289 0 3762.996 -2.1100557 + 4750 19982.484 62.535995 0 3762.996 -4.5821237 + 4800 17400.76 540.21707 0 3762.58 -5.8418778 + 4850 19199.88 206.90989 0 3762.4433 3.4536341 + 4900 19173.92 212.11327 0 3762.8392 5.0387071 + 4950 19236.635 200.57537 0 3762.9152 -1.4932783 + 5000 19077.616 230.04967 0 3762.9415 4.3742655 + 5050 19893.763 78.909747 0 3762.94 -1.5796711 + 5100 18884.746 265.68301 0 3762.8583 2.2767949 + 5150 17417.096 537.54036 0 3762.9286 -2.8632555 + 5200 18247.844 383.60092 0 3762.8312 10.384179 + 5250 19494.107 152.60532 0 3762.6251 -4.7617287 + 5300 18739.781 292.46206 0 3762.7919 23.210048 + 5350 19310.938 186.62363 0 3762.7232 14.895327 + 5400 19540.39 144.14287 0 3762.7336 6.094624 + 5450 20074.459 45.247888 0 3762.7403 -2.0871835 + 5500 19986.377 61.668045 0 3762.849 -2.4551918 + 5550 19038.904 237.07578 0 3762.7987 5.4250813 + 5600 19439.124 163.1438 0 3762.9816 4.1291468 + 5650 19480.321 155.58325 0 3763.0501 -3.5308058 + 5700 19869.291 83.651379 0 3763.1497 -7.8661592 + 5750 19991.447 61.068554 0 3763.1884 -6.8473586 + 5800 19454.072 160.36805 0 3762.9739 1.527662 + 5850 17994.409 430.95597 0 3763.2539 -5.6078082 + 5900 19209.794 205.74997 0 3763.1193 8.4113055 + 5950 19046.427 236.06321 0 3763.1793 10.463356 + 6000 19409.899 168.95271 0 3763.3785 2.542067 + 6050 18068.174 417.35443 0 3763.3125 10.498199 + 6100 19549.253 143.21885 0 3763.4509 2.3075797 + 6150 18464.719 344.0303 0 3763.4228 0.46469762 + 6200 19811.205 94.62725 0 3763.3689 1.2382763 + 6250 18715.36 297.26445 0 3763.0718 -3.4541762 + 6300 17115.664 594.09913 0 3763.6666 4.2065564 + 6350 18155.927 400.71764 0 3762.9264 1.1521258 + 6400 19873.093 83.169067 0 3763.3716 0.16383592 + 6450 19991.88 61.13218 0 3763.3321 -1.3008128 + 6500 19434.416 164.40698 0 3763.3728 -13.593422 + 6550 19855.253 86.645329 0 3763.544 -0.85704037 + 6600 19251.141 198.41152 0 3763.4376 4.3027745 + 6650 19741.815 107.69047 0 3763.582 4.994835 + 6700 19633.466 127.69333 0 3763.5203 6.3677145 + 6750 16231.353 757.83705 0 3763.6431 -1.5978692 + 6800 18863.396 270.1114 0 3763.3329 -11.915909 + 6850 19644.779 125.29421 0 3763.2163 -1.151217 + 6900 18883.642 266.06889 0 3763.0397 -4.3950749 + 6950 19042.364 236.54144 0 3762.9052 5.5718878 + 7000 18351.868 364.38028 0 3762.8743 7.8958273 + 7050 19981.031 62.840667 0 3763.0316 -5.8572298 + 7100 19796.372 97.073665 0 3763.0685 -3.5178361 + 7150 19805.385 95.235221 0 3762.899 -2.5481726 + 7200 18722.055 295.86113 0 3762.9084 13.826356 + 7250 19537.304 144.54234 0 3762.5616 1.2288666 + 7300 18787.328 283.49504 0 3762.6299 9.0044469 + 7350 18886.005 265.52121 0 3762.9295 6.6791881 + 7400 19891.864 79.239278 0 3762.9178 -2.3882842 + 7450 18164.752 399.07065 0 3762.9137 3.9400481 + 7500 18702.612 299.582 0 3763.0286 4.7987316 + 7550 19884.986 80.231665 0 3762.6365 -0.75016515 + 7600 19549.059 142.16243 0 3762.3586 -2.1035756 + 7650 18223.668 387.9047 0 3762.658 -17.064339 + 7700 19428.4 164.79531 0 3762.6473 -2.8342541 + 7750 19239.584 199.93029 0 3762.8163 3.1746033 + 7800 19458.005 159.46176 0 3762.7961 1.714515 + 7850 18320.308 369.77051 0 3762.4202 2.1422976 + 7900 18817.415 278.04812 0 3762.7546 0.94492621 + 7950 19892.761 79.115928 0 3762.9606 1.4948501 + 8000 19592.344 134.7639 0 3762.9758 -1.8520224 + 8050 19316.109 185.70579 0 3762.7631 -4.8061205 + 8100 19867.017 83.850395 0 3762.9277 -3.496391 + 8150 19129.936 220.29802 0 3762.8789 -2.8357376 + 8200 18449.554 346.30415 0 3762.8883 1.4417837 + 8250 18405.197 354.49049 0 3762.8602 6.7020283 + 8300 18310.437 372.25376 0 3763.0755 3.9043508 + 8350 18842.702 273.55075 0 3762.94 -10.987272 + 8400 18574.308 323.33378 0 3763.0204 12.008785 + 8450 15368.628 918.21692 0 3764.2591 34.80292 + 8500 18432.887 349.54013 0 3763.0378 0.00064258465 + 8550 15777.73 841.79263 0 3763.5945 15.473699 + 8600 17205.381 576.4515 0 3762.6331 2.3985544 + 8650 19773.742 101.48276 0 3763.2869 2.3978892 + 8700 19059.824 232.99716 0 3762.5941 5.2611349 + 8750 19006.086 243.41125 0 3763.0568 4.7880403 + 8800 19492.691 153.0188 0 3762.7763 1.9118755 + 8850 19625.883 128.44474 0 3762.8675 3.4157389 + 8900 19916.97 74.635094 0 3762.9629 -10.157254 + 8950 16012.956 798.16801 0 3763.5302 16.904998 + 9000 19364.051 177.00354 0 3762.9389 -13.373346 + 9050 19133.929 219.61882 0 3762.9389 -7.3824392 + 9100 18657.168 307.85939 0 3762.8905 9.3071421 + 9150 17975.904 434.21548 0 3763.0867 6.9609506 + 9200 19075.282 230.41699 0 3762.8767 7.0961232 + 9250 20115.276 37.578674 0 3762.6298 1.8678552 + 9300 18195.486 393.20682 0 3762.7413 13.272552 + 9350 19617.155 129.85893 0 3762.6653 -2.0849447 + 9400 19276.325 193.03425 0 3762.724 -2.8963555 + 9450 18642.803 310.4759 0 3762.8467 3.407984 + 9500 19175.951 211.72785 0 3762.8298 -0.39025564 + 9550 17669.191 490.85942 0 3762.9319 5.3867954 + 9600 18481.199 340.29485 0 3762.7391 8.9004886 + 9650 20091.442 42.504743 0 3763.1422 -1.3206133 + 9700 19651.405 124.04835 0 3763.1975 1.4000525 + 9750 19138.245 219.03637 0 3763.1558 5.8352794 + 9800 19189.146 209.67958 0 3763.2251 6.214691 + 9850 19899.376 78.096337 0 3763.166 -0.75102404 + 9900 19447.247 161.27279 0 3762.6149 -6.4166376 + 9950 19807.083 95.152663 0 3763.1309 -0.88933698 + 10000 18972.157 249.56342 0 3762.9258 1.9189241 +Loop time of 9.05599 on 4 procs for 10000 steps with 81 atoms + +Performance: 9540.646 tau/day, 1104.241 timesteps/s +94.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.009043 | 0.030098 | 0.048276 | 8.1 | 0.33 +Neigh | 0.012702 | 0.02622 | 0.04009 | 6.1 | 0.29 +Comm | 0.99902 | 1.2924 | 1.6008 | 24.3 | 14.27 +Output | 0.0057414 | 0.010684 | 0.024912 | 7.9 | 0.12 +Modify | 7.2674 | 7.5881 | 7.9123 | 10.6 | 83.79 +Other | | 0.1085 | | | 1.20 + +Nlocal: 20.25 ave 37 max 0 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 17.75 ave 33 max 4 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 144.75 ave 356 max 0 min +Histogram: 2 0 0 0 0 0 1 0 0 1 + +Total # of neighbors = 579 +Ave neighs/atom = 7.14815 +Neighbor list builds = 994 +Dangerous builds = 958 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:09 diff --git a/examples/rigid/log.20Apr18.rigid.property.g++.4 b/examples/rigid/log.27Nov18.rigid.property.g++.1 similarity index 90% rename from examples/rigid/log.20Apr18.rigid.property.g++.4 rename to examples/rigid/log.27Nov18.rigid.property.g++.1 index c34324b19c8d5928fd0bee8e128ff88555f65d92..e6ab4ed10294a2a77ee4ef2fc8ecf7589607b5d7 100644 --- a/examples/rigid/log.20Apr18.rigid.property.g++.4 +++ b/examples/rigid/log.27Nov18.rigid.property.g++.1 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -12,7 +12,7 @@ fix 0 all property/atom i_bodies read_data data.rigid-property fix 0 NULL Bodies orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 2 by 2 MPI processor grid + 1 by 1 by 1 MPI processor grid reading atoms ... 81 atoms @@ -108,7 +108,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.111 | 4.392 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.046 | 4.046 | 4.046 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -162,8 +162,8 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722854e-05 0 5269.5046 14.510657 - 2650 16733.017 1.705148 0 5269.5067 14.596295 + 2600 16738.427 -7.972284e-05 0 5269.5046 14.510657 + 2650 16733.017 1.7051479 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 2800 16738.585 -0.046813448 0 5269.5076 14.511073 @@ -171,7 +171,7 @@ Step Temp E_pair E_mol TotEng Press 2900 16738.465 -0.0026252725 0 5269.514 14.510277 2950 16738.476 -0.0082220764 0 5269.512 14.510223 3000 16738.66 -0.071284779 0 5269.507 14.509758 - 3050 16715.332 7.2419351 0 5269.476 14.870305 + 3050 16715.332 7.2419352 0 5269.476 14.870305 3100 16653.226 26.818761 0 5269.5009 14.496764 3150 16739.351 -0.30690375 0 5269.4886 13.643904 3200 16733.238 1.6025328 0 5269.4737 12.016934 @@ -181,7 +181,7 @@ Step Temp E_pair E_mol TotEng Press 3400 16738.543 -0.042215005 0 5269.4991 12.092809 3450 16738.591 -0.059327511 0 5269.4972 12.092536 3500 16738.759 -0.11761245 0 5269.4918 12.09203 - 3550 16713.405 7.846062 0 5269.4737 12.389816 + 3550 16713.405 7.8460621 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 3700 16738.602 -0.070934368 0 5269.4889 12.025288 @@ -279,8 +279,8 @@ Step Temp E_pair E_mol TotEng Press 8300 16738.471 0 0 5269.5187 12.011719 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 - 8450 16738.473 -0.00039690664 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 + 8450 16738.473 -0.00039690666 0 5269.5189 12.011706 + 8500 16738.481 -0.0034646804 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532811 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -300,38 +300,38 @@ Step Temp E_pair E_mol TotEng Press 9350 16738.48 0 0 5269.5214 12.011744 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 - 9500 16738.481 -0.00037652437 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156159 0 5269.5203 12.011611 - 9600 16738.549 -0.026814369 0 5269.5163 12.011415 + 9500 16738.481 -0.00037652434 0 5269.5216 12.011692 + 9550 16738.493 -0.005315616 0 5269.5203 12.011611 + 9600 16738.549 -0.026814368 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589887 0 5269.4979 12.062708 - 9750 16738.013 0.135501 0 5269.5101 11.407245 - 9800 16738.512 -0.011620329 0 5269.5201 11.394973 - 9850 16738.489 -0.00067270548 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984569 0 5269.5242 11.395084 + 9700 16735.041 1.0589885 0 5269.4979 12.062708 + 9750 16738.013 0.13550123 0 5269.5101 11.407245 + 9800 16738.512 -0.011620328 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270523 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984554 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.206235 on 4 procs for 10000 steps with 81 atoms +Loop time of 0.156049 on 1 procs for 10000 steps with 81 atoms -Performance: 418940.303 tau/day, 48488.461 timesteps/s -97.1% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 553673.043 tau/day, 64082.528 timesteps/s +97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0026572 | 0.004187 | 0.0050838 | 1.5 | 2.03 -Neigh | 0.012115 | 0.012789 | 0.013634 | 0.5 | 6.20 -Comm | 0.084275 | 0.089969 | 0.095318 | 1.5 | 43.62 -Output | 0.0048559 | 0.0051559 | 0.0059836 | 0.7 | 2.50 -Modify | 0.077074 | 0.083586 | 0.088022 | 1.5 | 40.53 -Other | | 0.01055 | | | 5.11 +Pair | 0.010187 | 0.010187 | 0.010187 | 0.0 | 6.53 +Neigh | 0.040601 | 0.040601 | 0.040601 | 0.0 | 26.02 +Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 8.47 +Output | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 1.06 +Modify | 0.085107 | 0.085107 | 0.085107 | 0.0 | 54.54 +Other | | 0.005271 | | | 3.38 -Nlocal: 20.25 ave 38 max 3 min -Histogram: 1 0 1 0 0 0 1 0 0 1 -Nghost: 27.25 ave 48 max 13 min -Histogram: 1 0 1 1 0 0 0 0 0 1 +Nlocal: 81 ave 81 max 81 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 84 ave 84 max 84 min +Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 +Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.20Apr18.rigid.property.g++.1 b/examples/rigid/log.27Nov18.rigid.property.g++.4 similarity index 92% rename from examples/rigid/log.20Apr18.rigid.property.g++.1 rename to examples/rigid/log.27Nov18.rigid.property.g++.4 index 76ef36825b00775073409ad7d4c97c9e9261e4c3..f63e34bc4b26a8c2597ec5e1038df8ee0bfc930b 100644 --- a/examples/rigid/log.20Apr18.rigid.property.g++.1 +++ b/examples/rigid/log.27Nov18.rigid.property.g++.4 @@ -1,4 +1,4 @@ -LAMMPS (20 Apr 2018) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Simple rigid body system @@ -12,7 +12,7 @@ fix 0 all property/atom i_bodies read_data data.rigid-property fix 0 NULL Bodies orthogonal box = (-12 -12 -12) to (12 12 12) - 1 by 1 by 1 MPI processor grid + 1 by 2 by 2 MPI processor grid reading atoms ... 81 atoms @@ -108,7 +108,7 @@ Neighbor list info ... pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard -Per MPI rank memory allocation (min/avg/max) = 4.046 | 4.046 | 4.046 Mbytes +Per MPI rank memory allocation (min/avg/max) = 4.017 | 4.111 | 4.392 Mbytes Step Temp E_pair E_mol TotEng Press 0 115.29439 5235.9179 0 5272.2142 -2.7403788 50 14910.685 571.71558 0 5265.82 32.006171 @@ -162,7 +162,7 @@ Step Temp E_pair E_mol TotEng Press 2450 16738.464 -0.0023259756 0 5269.514 14.510746 2500 16738.468 -0.0051929186 0 5269.5127 14.510731 2550 16738.581 -0.044940117 0 5269.5085 14.510315 - 2600 16738.427 -7.9722839e-05 0 5269.5046 14.510657 + 2600 16738.427 -7.9722832e-05 0 5269.5046 14.510657 2650 16733.017 1.705148 0 5269.5067 14.596295 2700 16738.761 -0.10614946 0 5269.5038 14.499584 2750 16733.973 1.4038179 0 5269.5064 14.598107 @@ -184,7 +184,7 @@ Step Temp E_pair E_mol TotEng Press 3550 16713.405 7.846062 0 5269.4737 12.389816 3600 16734.939 1.0821936 0 5269.4891 12.173591 3650 16738.808 -0.13663194 0 5269.4882 12.027009 - 3700 16738.602 -0.070934367 0 5269.4889 12.025288 + 3700 16738.602 -0.070934368 0 5269.4889 12.025288 3750 16737.731 0.20706557 0 5269.4927 12.061948 3800 16738.578 -0.05582043 0 5269.4965 12.035665 3850 16738.471 -0.016307928 0 5269.5024 12.035302 @@ -280,7 +280,7 @@ Step Temp E_pair E_mol TotEng Press 8350 16738.472 0 0 5269.5189 12.011723 8400 16738.472 0 0 5269.519 12.01172 8450 16738.473 -0.00039690663 0 5269.5189 12.011706 - 8500 16738.481 -0.0034646802 0 5269.5182 12.011643 + 8500 16738.481 -0.0034646803 0 5269.5182 12.011643 8550 16738.483 -0.0045307409 0 5269.5178 12.011621 8600 16738.474 -0.00076532813 0 5269.5189 12.011681 8650 16738.474 0 0 5269.5197 12.011699 @@ -301,37 +301,37 @@ Step Temp E_pair E_mol TotEng Press 9400 16738.48 0 0 5269.5215 12.011732 9450 16738.48 0 0 5269.5216 12.011715 9500 16738.481 -0.00037652438 0 5269.5216 12.011692 - 9550 16738.493 -0.0053156162 0 5269.5203 12.011611 + 9550 16738.493 -0.0053156163 0 5269.5203 12.011611 9600 16738.549 -0.026814371 0 5269.5163 12.011415 9650 16738.765 -0.10191523 0 5269.5092 12.011013 - 9700 16735.041 1.0589893 0 5269.4979 12.062708 - 9750 16738.013 0.13550102 0 5269.5101 11.407246 - 9800 16738.512 -0.011620328 0 5269.5201 11.394974 - 9850 16738.489 -0.00067270521 0 5269.5237 11.395098 - 9900 16738.489 -0.00024984561 0 5269.5242 11.395085 + 9700 16735.041 1.0589894 0 5269.4979 12.062708 + 9750 16738.013 0.13550109 0 5269.5101 11.407246 + 9800 16738.512 -0.011620327 0 5269.5201 11.394974 + 9850 16738.489 -0.00067270507 0 5269.5237 11.395098 + 9900 16738.489 -0.00024984555 0 5269.5242 11.395085 9950 16738.49 0 0 5269.5245 11.395076 10000 16738.49 0 0 5269.5246 11.395075 -Loop time of 0.140719 on 1 procs for 10000 steps with 81 atoms +Loop time of 0.198069 on 4 procs for 10000 steps with 81 atoms -Performance: 613990.898 tau/day, 71063.761 timesteps/s -97.1% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 436211.675 tau/day, 50487.462 timesteps/s +91.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.010882 | 0.010882 | 0.010882 | 0.0 | 7.73 -Neigh | 0.037245 | 0.037245 | 0.037245 | 0.0 | 26.47 -Comm | 0.0092154 | 0.0092154 | 0.0092154 | 0.0 | 6.55 -Output | 0.0024879 | 0.0024879 | 0.0024879 | 0.0 | 1.77 -Modify | 0.074702 | 0.074702 | 0.074702 | 0.0 | 53.09 -Other | | 0.006187 | | | 4.40 +Pair | 0.0026007 | 0.0034987 | 0.0043218 | 1.0 | 1.77 +Neigh | 0.012213 | 0.013261 | 0.014237 | 0.8 | 6.70 +Comm | 0.073581 | 0.082048 | 0.087982 | 2.1 | 41.42 +Output | 0.0047908 | 0.0058783 | 0.009093 | 2.4 | 2.97 +Modify | 0.081998 | 0.086993 | 0.09176 | 1.4 | 43.92 +Other | | 0.00639 | | | 3.23 -Nlocal: 81 ave 81 max 81 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 84 ave 84 max 84 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Nlocal: 20.25 ave 38 max 3 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Nghost: 27.25 ave 48 max 13 min +Histogram: 1 0 1 1 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 +Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 diff --git a/examples/rigid/log.27Nov18.rigid.tnr.g++.1 b/examples/rigid/log.27Nov18.rigid.tnr.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..bf29e0b94b8fa08ea60164e1e3a46f618b3f8a0f --- /dev/null +++ b/examples/rigid/log.27Nov18.rigid.tnr.g++.1 @@ -0,0 +1,458 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Tethered nanorods + +atom_style molecular + +read_data data.rigid.tnr + orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5600 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 1600 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +# Specify bond parameters + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +# Specify initial velocities + +velocity all create 1.4 109345 + +# Specify rigid components + +group rods type 2 +4000 atoms in group rods +group tethers subtract all rods +1600 atoms in group tethers + +neigh_modify exclude molecule/intra rods delay 0 every 1 + +# Specify the pair potentials + +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff * * 1.0 1.0 1.122 +pair_coeff 2 2 1.0 1.0 2.5 + +# Specify output + +thermo 100 +thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz +thermo_modify flush yes lost warn + +timestep 0.005 + +fix 1 rods rigid molecule +800 rigid bodies with 4000 atoms +fix 2 tethers nve +fix 3 all langevin 1.4 1.4 1.0 437624 + +run 5000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 45 45 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.769 | 7.769 | 7.769 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 + 100 1.3418512 5.9671777 7.0211299 0.025020362 8.0985822 62.244 62.244 62.244 0.02036076 0.038265078 0.016435248 + 200 1.3730638 5.9750802 7.0535483 0.0053287535 7.2830205 62.244 62.244 62.244 -0.00054924195 0.0092396988 0.0072958036 + 300 1.376262 5.9821642 7.0631443 0.0055536521 7.3023013 62.244 62.244 62.244 0.0033577704 0.0069111861 0.0063919998 + 400 1.3782954 5.9983628 7.08094 0.0020507385 7.169251 62.244 62.244 62.244 -0.0060862717 0.0098998072 0.0023386801 + 500 1.386863 6.0053312 7.0946377 -0.0009847031 7.0522334 62.244 62.244 62.244 -0.0038708372 0.0005697804 0.00034694745 + 600 1.4069849 6.0035719 7.1086832 0.0047883912 7.3148858 62.244 62.244 62.244 0.001069365 0.0078059505 0.0054898581 + 700 1.4423187 5.9982171 7.1310812 0.012141001 7.6539093 62.244 62.244 62.244 0.0094765272 0.011007593 0.015938883 + 800 1.4303878 5.9968168 7.1203098 -0.00081349095 7.0852784 62.244 62.244 62.244 0.0011153812 0.00041597298 -0.0039718271 + 900 1.4140538 5.9838168 7.0944803 0.00207609 7.183883 62.244 62.244 62.244 0.00043409671 0.0022778944 0.0035162788 + 1000 1.3906567 5.988119 7.0804053 0.0022005856 7.1751692 62.244 62.244 62.244 0.0077268425 -0.0022042977 0.0010792119 + 1100 1.3921992 5.9892203 7.0827181 0.0035041977 7.2336194 62.244 62.244 62.244 -0.0037576823 0.0040827951 0.01018748 + 1200 1.3968803 5.9795846 7.0767592 -0.0031072146 6.9429532 62.244 62.244 62.244 -0.0077387449 0.0033056124 -0.0048885115 + 1300 1.3755848 5.9739757 7.0544239 0.0092247106 7.4516677 62.244 62.244 62.244 0.0092788748 0.010737194 0.0076580625 + 1400 1.3847985 5.9703631 7.0580481 0.0071703598 7.3668254 62.244 62.244 62.244 0.0080485848 0.012260474 0.001202021 + 1500 1.4190051 5.956946 7.0714985 0.0035992903 7.2264948 62.244 62.244 62.244 -0.0055125437 0.01038369 0.0059267242 + 1600 1.3980036 5.9671666 7.0652236 0.0061819851 7.3314385 62.244 62.244 62.244 0.0062429141 0.0035120077 0.0087910334 + 1700 1.4276062 5.9610381 7.0823462 0.007832375 7.4196319 62.244 62.244 62.244 0.0083316819 0.0058394292 0.009326014 + 1800 1.4112769 5.9630595 7.0715419 0.0068032101 7.3645087 62.244 62.244 62.244 0.0065502252 0.0062317255 0.0076276797 + 1900 1.4276973 5.9489341 7.0703139 0.008397746 7.4319462 62.244 62.244 62.244 0.0148941 0.0032963108 0.0070028268 + 2000 1.4056158 5.9564624 7.0604983 0.0090470732 7.4500926 62.244 62.244 62.244 0.011871718 0.0086681344 0.0066013673 + 2100 1.3924778 5.9483611 7.0420778 0.0088893819 7.4248814 62.244 62.244 62.244 0.010247454 0.0097830093 0.0066376825 + 2200 1.3760401 5.9435877 7.0243935 -0.0042972782 6.8393397 62.244 62.244 62.244 -0.0050064436 -0.0046216999 -0.0032636911 + 2300 1.4191937 5.9334036 7.0481042 0.0047000032 7.2505006 62.244 62.244 62.244 0.0057709635 0.0044949165 0.0038341296 + 2400 1.4213285 5.9472214 7.0635988 0.010197674 7.5027414 62.244 62.244 62.244 0.008373826 0.0090537939 0.013165402 + 2500 1.4153808 5.9421661 7.0538718 0.00015906306 7.0607216 62.244 62.244 62.244 0.002351621 -0.0019814986 0.00010706677 + 2600 1.4014223 5.9431386 7.0438807 0.0070733749 7.3484816 62.244 62.244 62.244 0.0054143871 0.010055843 0.0057498948 + 2700 1.4138077 5.9369067 7.047377 0.0024268842 7.1518859 62.244 62.244 62.244 0.0052918436 0.0014960353 0.00049277371 + 2800 1.432192 5.9347676 7.0596777 0.0077670448 7.3941501 62.244 62.244 62.244 0.012668421 0.0059113033 0.0047214106 + 2900 1.3938659 5.921023 7.01583 0.0053751198 7.2472989 62.244 62.244 62.244 0.0020490372 0.0076566093 0.006419713 + 3000 1.390221 5.9205014 7.0124455 -0.0010750977 6.9661485 62.244 62.244 62.244 0.0019519817 -0.0041878885 -0.00098938611 + 3100 1.4205722 5.9178284 7.0336117 0.0098735475 7.4587965 62.244 62.244 62.244 0.0040973361 0.012167268 0.013356039 + 3200 1.398418 5.9150349 7.0134173 0.0061541841 7.2784351 62.244 62.244 62.244 0.0067621815 0.011952563 -0.00025219251 + 3300 1.4269859 5.9148727 7.0356937 0.0060623879 7.2967584 62.244 62.244 62.244 0.012956234 -2.4806661e-05 0.0052557362 + 3400 1.434286 5.9356705 7.0622253 0.00027315892 7.0739884 62.244 62.244 62.244 -0.00054959866 0.0052526278 -0.0038835524 + 3500 1.4416809 5.9228153 7.0551783 0.0083382977 7.4142506 62.244 62.244 62.244 0.007399393 0.0030328007 0.014582699 + 3600 1.4136063 5.9039442 7.0142562 0.0019712004 7.0991421 62.244 62.244 62.244 -0.00032316149 0.0035029874 0.0027337752 + 3700 1.4333819 5.9120101 7.0378548 0.0071287182 7.3448389 62.244 62.244 62.244 0.0064768218 0.0046765361 0.010232797 + 3800 1.3659481 5.9032873 6.9761663 -0.0054033416 6.7434821 62.244 62.244 62.244 -0.0073943479 -0.0082831992 -0.00053247772 + 3900 1.3963222 5.9042998 7.0010361 0.0053310264 7.2306062 62.244 62.244 62.244 0.0081855739 0.0048806019 0.0029269034 + 4000 1.4125482 5.9060665 7.0155474 0.0028450296 7.138063 62.244 62.244 62.244 0.0052588294 0.00072395285 0.0025523065 + 4100 1.3943951 5.9040875 6.9993102 0.0058050223 7.2492919 62.244 62.244 62.244 0.0060579697 0.0024782584 0.0088788387 + 4200 1.4249768 5.8906371 7.0098801 0.0030210669 7.1399763 62.244 62.244 62.244 0.006174431 -0.002079586 0.0049683557 + 4300 1.3899801 5.8966397 6.9883947 0.0057285402 7.2350829 62.244 62.244 62.244 0.0049048136 0.0021882328 0.010092574 + 4400 1.4414352 5.898628 7.0307981 0.0050932552 7.2501291 62.244 62.244 62.244 0.0057941393 0.0037951842 0.0056904421 + 4500 1.4092913 5.8922803 6.9992031 0.0012238869 7.0519073 62.244 62.244 62.244 0.0042907674 0.0014412643 -0.0020603711 + 4600 1.3779868 5.8928757 6.9752105 0.0020701322 7.0643566 62.244 62.244 62.244 0.0029283254 -0.0031683908 0.006450462 + 4700 1.4084635 5.9098782 7.0161508 -0.00052129502 6.9937023 62.244 62.244 62.244 -0.0018460523 -0.0018286314 0.0021107986 + 4800 1.4393258 5.9148464 7.0453597 0.015311954 7.7047386 62.244 62.244 62.244 0.014718813 0.01801777 0.013199278 + 4900 1.4500008 5.9076899 7.0465879 0.0075111779 7.3700419 62.244 62.244 62.244 0.0091865271 0.0080981174 0.0052488891 + 5000 1.4279632 5.9111567 7.0327453 -0.0014189553 6.9716408 62.244 62.244 62.244 -0.0046013754 0.0019937576 -0.001649248 +Loop time of 6.84203 on 1 procs for 5000 steps with 5600 atoms + +Performance: 315695.745 tau/day, 730.777 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.53182 | 0.53182 | 0.53182 | 0.0 | 7.77 +Bond | 0.18231 | 0.18231 | 0.18231 | 0.0 | 2.66 +Neigh | 1.8709 | 1.8709 | 1.8709 | 0.0 | 27.34 +Comm | 0.18452 | 0.18452 | 0.18452 | 0.0 | 2.70 +Output | 0.0043087 | 0.0043087 | 0.0043087 | 0.0 | 0.06 +Modify | 3.8809 | 3.8809 | 3.8809 | 0.0 | 56.72 +Other | | 0.1873 | | | 2.74 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1351 ave 1351 max 1351 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5254 ave 5254 max 5254 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5254 +Ave neighs/atom = 0.938214 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 766 +Dangerous builds = 0 + +# Replace fix rigid and fix langevin with new ones + +unfix 1 +unfix 3 + +fix 3 tethers langevin 1.4 1.4 1.0 198450 + +# Test different integrators for rods + +fix 1 rods rigid/nve molecule +800 rigid bodies with 4000 atoms +print "rigid/nve" +rigid/nve +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 5000 1.4279632 5.9111567 7.0327453 0.027874409 8.2331015 62.244 62.244 62.244 0.018992956 0.039655696 0.024974575 + 5100 1.439608 5.9052128 7.0359478 0.0060989863 7.2985885 62.244 62.244 62.244 0.0087364157 0.004022839 0.0055377041 + 5200 1.4120672 5.9102569 7.01936 0.0064301432 7.2962614 62.244 62.244 62.244 0.0082738077 0.0038925667 0.0071240551 + 5300 1.4452434 5.8842166 7.0193778 0.008172419 7.3713068 62.244 62.244 62.244 0.0077715647 0.0068924406 0.0098532518 + 5400 1.4170243 5.887522 7.0005186 0.0008656658 7.0377968 62.244 62.244 62.244 -9.1800583e-05 -0.0020237513 0.0047125493 + 5500 1.4209082 5.8758921 6.9919394 0.0093634084 7.395156 62.244 62.244 62.244 0.0088769348 0.0087092521 0.010504038 + 5600 1.4132978 5.8798939 6.9899636 0.0014877766 7.0540317 62.244 62.244 62.244 -0.0023427923 0.004559371 0.002246751 + 5700 1.4065053 5.887541 6.9922756 0.0028083452 7.1132114 62.244 62.244 62.244 0.0025188632 0.000510969 0.0053952035 + 5800 1.4079051 5.8940739 6.999908 0.0015946158 7.0685769 62.244 62.244 62.244 0.0037830287 0.00021751956 0.00078329927 + 5900 1.4076047 5.8941577 6.9997558 0.005189853 7.2232465 62.244 62.244 62.244 -0.00093244616 0.0096403542 0.0068616509 + 6000 1.4322772 5.8903539 7.0153309 0.00029752476 7.0281432 62.244 62.244 62.244 0.001913333 -0.00073790796 -0.00028285075 +Loop time of 1.40593 on 1 procs for 1000 steps with 5600 atoms + +Performance: 307270.224 tau/day, 711.274 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14844 | 0.14844 | 0.14844 | 0.0 | 10.56 +Bond | 0.036852 | 0.036852 | 0.036852 | 0.0 | 2.62 +Neigh | 0.40537 | 0.40537 | 0.40537 | 0.0 | 28.83 +Comm | 0.036592 | 0.036592 | 0.036592 | 0.0 | 2.60 +Output | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 +Modify | 0.74053 | 0.74053 | 0.74053 | 0.0 | 52.67 +Other | | 0.03729 | | | 2.65 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1347 ave 1347 max 1347 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5399 ave 5399 max 5399 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5399 +Ave neighs/atom = 0.964107 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 153 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 +800 rigid bodies with 4000 atoms +print "rigid/nvt" +rigid/nvt +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 6000 1.4322772 5.8903539 7.0153309 0.012980585 7.574314 62.244 62.244 62.244 0.058317363 0.0073619377 -0.026737547 + 6100 1.4199699 5.8764035 6.9917138 0.0054065561 7.2245364 62.244 62.244 62.244 0.009227645 0.0019623802 0.0050296432 + 6200 1.3976825 5.8924426 6.9902474 0.00043900876 7.0091524 62.244 62.244 62.244 -0.0023073124 -0.00049925318 0.0041235918 + 6300 1.4077283 5.8847362 6.9904313 0.0066398301 7.2763625 62.244 62.244 62.244 0.0058018934 0.0091933877 0.0049242093 + 6400 1.3749203 5.8817073 6.9616336 0.0074967162 7.2844648 62.244 62.244 62.244 0.012281887 0.0039781589 0.0062301027 + 6500 1.3467096 5.8881264 6.9458946 -0.00011926349 6.9407588 62.244 62.244 62.244 0.0030721967 -0.0013265863 -0.0021034009 + 6600 1.3646558 5.8739857 6.9458497 0.0056064043 7.1872784 62.244 62.244 62.244 0.0059660337 0.0057680048 0.0050851745 + 6700 1.3927251 5.883612 6.9775229 0.0025583824 7.0876946 62.244 62.244 62.244 0.0030974706 0.0018499606 0.002727716 + 6800 1.4016999 5.9015886 7.0025488 0.0039070678 7.1707989 62.244 62.244 62.244 0.0068320586 0.0020056859 0.002883459 + 6900 1.4136745 5.8914714 7.001837 0.0051755091 7.22471 62.244 62.244 62.244 0.0028467792 0.0094052519 0.0032744962 + 7000 1.4286639 5.893567 7.0157059 0.0062957476 7.2868198 62.244 62.244 62.244 0.0047242086 0.0093408867 0.0048221474 +Loop time of 1.41045 on 1 procs for 1000 steps with 5600 atoms + +Performance: 306284.404 tau/day, 708.992 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.1497 | 0.1497 | 0.1497 | 0.0 | 10.61 +Bond | 0.036719 | 0.036719 | 0.036719 | 0.0 | 2.60 +Neigh | 0.40272 | 0.40272 | 0.40272 | 0.0 | 28.55 +Comm | 0.036315 | 0.036315 | 0.036315 | 0.0 | 2.57 +Output | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.06 +Modify | 0.747 | 0.747 | 0.747 | 0.0 | 52.96 +Other | | 0.03715 | | | 2.63 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1284 ave 1284 max 1284 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 5677 ave 5677 max 5677 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 5677 +Ave neighs/atom = 1.01375 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 151 +Dangerous builds = 0 +unfix 1 + +compute myTemp all temp + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt iso" +rigid/npt iso +fix_modify 1 temp myTemp + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.77 | 7.77 | 7.77 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 7000 1.4286639 5.893567 7.0157059 0.032101512 8.3980939 62.244 62.244 62.244 0.0040045405 0.040447803 0.051852194 + 7100 1.4709161 5.8870949 7.0424207 0.019697134 7.6953761 57.045689 57.045689 57.045689 0.012929484 0.020492532 0.025669387 + 7200 1.5163078 5.8421187 7.0330973 0.018916867 7.46241 50.277171 50.277171 50.277171 0.017823354 0.026688031 0.012239218 + 7300 1.5675309 5.7752739 7.0064855 0.022899743 7.3829781 45.154874 45.154874 45.154874 0.019324617 0.024318577 0.025056034 + 7400 1.5432228 5.7513096 6.9634284 0.024381819 7.272744 41.416613 41.416613 41.416613 0.032026791 0.022254425 0.018864241 + 7500 1.5511419 5.7072564 6.9255953 0.030632381 7.2405167 38.613262 38.613262 38.613262 0.041572196 0.012539031 0.037785916 + 7600 1.5437461 5.6656571 6.8781869 0.031293788 7.1486082 36.440994 36.440994 36.440994 0.036220762 0.02125772 0.036402883 + 7700 1.5873874 5.6134986 6.8603063 0.04807003 7.221002 34.765744 34.765744 34.765744 0.031608235 0.053442472 0.059159381 + 7800 1.5079648 5.601961 6.7863866 0.031128515 6.9971673 33.59594 33.59594 33.59594 0.032932226 0.015950578 0.044502741 + 7900 1.4737447 5.5644198 6.7219673 0.099246661 7.3415696 32.698542 32.698542 32.698542 0.071386679 0.10758014 0.11877317 + 8000 1.4727947 5.5161158 6.6729171 0.072190554 7.0973199 32.050043 32.050043 32.050043 0.072806068 0.06277287 0.080992723 +Loop time of 3.15299 on 1 procs for 1000 steps with 5600 atoms + +Performance: 137012.841 tau/day, 317.159 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.37069 | 0.37069 | 0.37069 | 0.0 | 11.76 +Bond | 0.05046 | 0.05046 | 0.05046 | 0.0 | 1.60 +Neigh | 1.4844 | 1.4844 | 1.4844 | 0.0 | 47.08 +Comm | 0.081178 | 0.081178 | 0.081178 | 0.0 | 2.57 +Output | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.03 +Modify | 1.1163 | 1.1163 | 1.1163 | 0.0 | 35.41 +Other | | 0.0491 | | | 1.56 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2954 ave 2954 max 2954 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 25585 ave 25585 max 25585 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 25585 +Ave neighs/atom = 4.56875 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 334 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt x" +rigid/npt x +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 8000 1.4727947 5.5161158 6.6729171 0.13628586 7.4741313 32.050043 32.050043 32.050043 -0.030897367 0.27196335 0.1677916 + 8100 1.4522497 5.5136331 6.6542974 0.057107124 6.9895036 32.000184 32.050043 32.050043 0.049932793 0.056130194 0.065258384 + 8200 1.4407937 5.5014539 6.6331202 0.024119241 6.7733276 31.691157 32.050043 32.050043 0.041526366 0.022503949 0.0083274089 + 8300 1.4542258 5.496977 6.6391934 0.043395674 6.887667 31.215092 32.050043 32.050043 0.025407647 0.075227689 0.029551686 + 8400 1.4375595 5.4901345 6.6192605 0.013578023 6.6952098 30.494249 32.050043 32.050043 -0.0045150608 0.033500673 0.011748456 + 8500 1.4410736 5.4540565 6.5859426 0.017121222 6.679397 29.757445 32.050043 32.050043 0.035675932 -0.032105 0.047792733 + 8600 1.4372413 5.4150437 6.5439197 0.084045699 6.9949237 29.254706 32.050043 32.050043 0.10347392 0.073148157 0.075515024 + 8700 1.4299119 5.3982284 6.5213476 0.00045273296 6.5237411 28.822481 32.050043 32.050043 0.0093093459 0.0081538479 -0.016104995 + 8800 1.4677947 5.3637715 6.5166456 0.028621833 6.6651924 28.294159 32.050043 32.050043 0.033527613 0.036046563 0.016291323 + 8900 1.4625499 5.3483914 6.4971459 0.032843022 6.6649394 27.852402 32.050043 32.050043 0.040751528 0.055865445 0.0019120942 + 9000 1.4488382 5.3486741 6.4866589 0.087522574 6.9279711 27.488856 32.050043 32.050043 0.059432129 0.10936517 0.093770421 +Loop time of 3.09429 on 1 procs for 1000 steps with 5600 atoms + +Performance: 139611.779 tau/day, 323.175 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57714 | 0.57714 | 0.57714 | 0.0 | 18.65 +Bond | 0.051715 | 0.051715 | 0.051715 | 0.0 | 1.67 +Neigh | 1.223 | 1.223 | 1.223 | 0.0 | 39.52 +Comm | 0.066183 | 0.066183 | 0.066183 | 0.0 | 2.14 +Output | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.03 +Modify | 1.1355 | 1.1355 | 1.1355 | 0.0 | 36.70 +Other | | 0.03994 | | | 1.29 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3381 ave 3381 max 3381 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 31737 ave 31737 max 31737 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 31737 +Ave neighs/atom = 5.66732 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 169 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph iso" +rigid/nph iso +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.788 | 7.788 | 7.788 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 9000 1.4488382 5.3486741 6.4866589 0.20124138 7.5013717 27.488856 32.050043 32.050043 0.22160189 0.42145658 -0.039334342 + 9100 1.4408457 5.3612674 6.4929746 0.076331412 6.8758499 27.440968 31.994208 31.994208 0.083838068 0.041724506 0.10343166 + 9200 1.4870445 5.3340546 6.5020483 0.01010773 6.5521592 27.334266 31.869802 31.869802 0.024563803 -0.0068003493 0.012559737 + 9300 1.4376808 5.3295183 6.4587396 0.10720051 6.9752889 27.076116 31.568817 31.568817 0.11844426 0.10444301 0.09871425 + 9400 1.4621325 5.3011274 6.4495541 0.071127232 6.7846388 26.873295 31.332342 31.332342 0.091608834 0.02680694 0.094965923 + 9500 1.4463444 5.3005044 6.4365304 0.0011545049 6.4418432 26.664 31.088319 31.088319 -0.030551889 0.036011952 -0.0019965484 + 9600 1.4473406 5.2912939 6.4281024 0.066132857 6.7281169 26.537276 30.940568 30.940568 0.12276096 0.013455525 0.06218208 + 9700 1.4520445 5.2707214 6.4112246 0.077219765 6.757956 26.446587 30.834832 30.834832 0.073829267 0.11047347 0.047356559 + 9800 1.4825713 5.246644 6.4111243 0.061402527 6.6831281 26.327581 30.696078 30.696078 0.091860222 0.022619578 0.06972778 + 9900 1.4795219 5.2344495 6.3965347 0.086345107 6.7729623 26.187615 30.532888 30.532888 0.077396265 0.11142542 0.07021363 + 10000 1.4527053 5.2126819 6.3537041 0.045117764 6.5474705 26.057038 30.380645 30.380645 0.011087188 0.058029185 0.066236921 +Loop time of 3.25046 on 1 procs for 1000 steps with 5600 atoms + +Performance: 132904.162 tau/day, 307.649 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.68223 | 0.68223 | 0.68223 | 0.0 | 20.99 +Bond | 0.05211 | 0.05211 | 0.05211 | 0.0 | 1.60 +Neigh | 1.2617 | 1.2617 | 1.2617 | 0.0 | 38.82 +Comm | 0.069407 | 0.069407 | 0.069407 | 0.0 | 2.14 +Output | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.03 +Modify | 1.1438 | 1.1438 | 1.1438 | 0.0 | 35.19 +Other | | 0.04037 | | | 1.24 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3756 ave 3756 max 3756 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37360 ave 37360 max 37360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37360 +Ave neighs/atom = 6.67143 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 158 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph xy couple" +rigid/nph xy couple +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.795 | 7.795 | 7.795 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 10000 1.4527053 5.2126819 6.3537041 0.056937886 6.5982342 26.057038 30.380645 30.380645 -0.37001102 0.18554825 0.35527643 + 10100 1.4606958 5.2220088 6.3693071 0.10308269 6.8132489 26.093341 30.422971 30.380645 0.12567436 0.057087258 0.12648646 + 10200 1.4429187 5.2134399 6.3467753 0.022637194 6.4450326 26.195743 30.542365 30.380645 0.010739012 0.071921542 -0.014748971 + 10300 1.4559104 5.2293511 6.3728908 0.0079467818 6.4073504 26.182966 30.527467 30.380645 -0.014274944 0.032205181 0.0059101087 + 10400 1.4741126 5.2072221 6.3650586 0.095611559 6.7814715 26.240156 30.594148 30.380645 0.073579289 0.092441893 0.12081349 + 10500 1.4411698 5.2173262 6.3492878 0.010458046 6.3947259 26.208633 30.557393 30.380645 0.036794882 -0.0051462954 -0.00027444949 + 10600 1.4492728 5.1940541 6.3323802 0.042602534 6.5163992 26.132032 30.468083 30.380645 0.090116773 0.0022769844 0.035413845 + 10700 1.4599974 5.1895935 6.3363432 0.05533717 6.573197 26.013045 30.329352 30.380645 0.070180878 0.08084881 0.014981824 + 10800 1.4781084 5.1724704 6.3334454 0.031843587 6.4690539 25.947295 30.252692 30.380645 0.0041524129 0.077618702 0.013759645 + 10900 1.4410507 5.1708846 6.3027527 0.020221033 6.3881531 25.839719 30.127267 30.380645 -0.0014092876 0.014833141 0.047239245 + 11000 1.4150286 5.1756927 6.2871219 0.039768792 6.45242 25.63435 29.887821 30.380645 0.034930907 0.032278926 0.052096542 +Loop time of 3.43774 on 1 procs for 1000 steps with 5600 atoms + +Performance: 125663.855 tau/day, 290.889 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.75066 | 0.75066 | 0.75066 | 0.0 | 21.84 +Bond | 0.053177 | 0.053177 | 0.053177 | 0.0 | 1.55 +Neigh | 1.3577 | 1.3577 | 1.3577 | 0.0 | 39.49 +Comm | 0.07294 | 0.07294 | 0.07294 | 0.0 | 2.12 +Output | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.03 +Modify | 1.1612 | 1.1612 | 1.1612 | 0.0 | 33.78 +Other | | 0.0412 | | | 1.20 + +Nlocal: 5600 ave 5600 max 5600 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3904 ave 3904 max 3904 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 39666 ave 39666 max 39666 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39666 +Ave neighs/atom = 7.08321 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 159 +Dangerous builds = 0 + +Total wall time: 0:00:22 diff --git a/examples/rigid/log.27Nov18.rigid.tnr.g++.4 b/examples/rigid/log.27Nov18.rigid.tnr.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..1fa53eb8d3429b0e51facb1e21b27e66f839cb39 --- /dev/null +++ b/examples/rigid/log.27Nov18.rigid.tnr.g++.4 @@ -0,0 +1,458 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Tethered nanorods + +atom_style molecular + +read_data data.rigid.tnr + orthogonal box = (-31.122 -31.122 -31.122) to (31.122 31.122 31.122) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 5600 atoms + scanning bonds ... + 1 = max bonds/atom + reading bonds ... + 1600 bonds + 2 = max # of 1-2 neighbors + 1 = max # of 1-3 neighbors + 1 = max # of 1-4 neighbors + 2 = max # of special neighbors + +# Specify bond parameters + +bond_style fene +bond_coeff 1 30.0 1.5 1.0 1.0 + +special_bonds fene + 2 = max # of 1-2 neighbors + 2 = max # of special neighbors + +# Specify initial velocities + +velocity all create 1.4 109345 + +# Specify rigid components + +group rods type 2 +4000 atoms in group rods +group tethers subtract all rods +1600 atoms in group tethers + +neigh_modify exclude molecule/intra rods delay 0 every 1 + +# Specify the pair potentials + +pair_style lj/cut 2.5 +pair_modify shift yes +pair_coeff * * 1.0 1.0 1.122 +pair_coeff 2 2 1.0 1.0 2.5 + +# Specify output + +thermo 100 +thermo_style custom step temp pe etotal press enthalpy lx ly lz pxx pyy pzz +thermo_modify flush yes lost warn + +timestep 0.005 + +fix 1 rods rigid molecule +800 rigid bodies with 4000 atoms +fix 2 tethers nve +fix 3 all langevin 1.4 1.4 1.0 437624 + +run 5000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 45 45 45 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.216 | 7.384 | 7.552 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 0 1.3963219 5.9478449 7.0445809 0.048565317 9.13595 62.244 62.244 62.244 0.0091983659 0.11850113 0.017996458 + 100 1.3999025 5.9707695 7.0703179 0.027293074 8.24564 62.244 62.244 62.244 0.017246307 0.04732529 0.017307624 + 200 1.4245544 5.9878446 7.1067558 0.0072016369 7.41688 62.244 62.244 62.244 0.0071370801 0.0084066589 0.0060611719 + 300 1.4212057 5.9942604 7.1105414 0.0023296933 7.210865 62.244 62.244 62.244 -0.0059197015 0.0040269953 0.008881786 + 400 1.4030116 5.9953214 7.0973119 0.0055751834 7.3373961 62.244 62.244 62.244 -0.0026920847 0.013323321 0.0060943141 + 500 1.4201338 5.9984777 7.1139168 -0.0018229523 7.035415 62.244 62.244 62.244 -0.0082217102 -0.00047319975 0.0032260529 + 600 1.425173 5.9902537 7.1096508 0.013367744 7.6853062 62.244 62.244 62.244 0.012971415 0.016298595 0.010833222 + 700 1.4181225 5.9840752 7.0979345 0.0014999758 7.1625279 62.244 62.244 62.244 -0.0015835387 0.0045967753 0.0014866907 + 800 1.4084205 5.9778462 7.084085 0.0063728488 7.3585191 62.244 62.244 62.244 0.0036202744 0.005593586 0.0099046859 + 900 1.3958301 5.9891019 7.0854517 0.0028974454 7.2102244 62.244 62.244 62.244 0.0087724642 0.0014508428 -0.001530971 + 1000 1.3937374 5.9794855 7.0741916 0.0087158481 7.4495223 62.244 62.244 62.244 0.014424783 0.0034958881 0.0082268735 + 1100 1.3729162 5.9916252 7.0699773 0.0030451966 7.2011127 62.244 62.244 62.244 0.00084635444 -0.00064448421 0.0089337195 + 1200 1.4427374 5.9713589 7.1045519 0.0042680608 7.2883474 62.244 62.244 62.244 0.0030884628 0.0031576538 0.0065580658 + 1300 1.3971469 5.9728674 7.0702514 0.0022809251 7.168475 62.244 62.244 62.244 0.00060902513 -0.00020572386 0.006439474 + 1400 1.4194118 5.9672631 7.082135 0.012945844 7.6396221 62.244 62.244 62.244 0.0082418827 0.016256336 0.014339314 + 1500 1.3866472 5.9728382 7.0619753 0.0010642438 7.1078049 62.244 62.244 62.244 0.0020316123 0.0020439035 -0.00088278432 + 1600 1.4184955 5.9539591 7.0681113 0.0077605409 7.4023036 62.244 62.244 62.244 0.0033721722 0.0057827512 0.014126699 + 1700 1.3612202 5.9676733 7.0368389 0.00016862131 7.0441002 62.244 62.244 62.244 0.0052525345 0.0007705269 -0.0055171975 + 1800 1.3641041 5.9521837 7.0236144 0.0057884587 7.2728829 62.244 62.244 62.244 0.0038061044 0.0044032908 0.009155981 + 1900 1.3594477 5.9646024 7.0323757 0.0044261926 7.2229809 62.244 62.244 62.244 0.0019417448 0.006871542 0.004465291 + 2000 1.3776971 5.9431816 7.0252888 -0.0012460593 6.9716298 62.244 62.244 62.244 -0.0010913822 0.00098119436 -0.0036279901 + 2100 1.3986245 5.9509735 7.0495181 0.007520633 7.3733792 62.244 62.244 62.244 0.008359824 0.0075919773 0.0066100978 + 2200 1.4033594 5.9548158 7.0570794 0.0016804284 7.1294438 62.244 62.244 62.244 -0.001842641 0.0032876741 0.0035962521 + 2300 1.4048926 5.9444129 7.0478808 0.0062444034 7.3167836 62.244 62.244 62.244 0.004383569 0.0065720464 0.007777595 + 2400 1.4044043 5.9370822 7.0401666 0.0034562836 7.1890046 62.244 62.244 62.244 0.0068959298 0.0041111713 -0.00063825026 + 2500 1.4200762 5.9359254 7.0513193 0.0028319649 7.1732722 62.244 62.244 62.244 -0.00030414203 0.0039571831 0.0048428538 + 2600 1.3876469 5.9249124 7.0148347 -0.0017777224 6.9382806 62.244 62.244 62.244 -0.00047616392 -0.0025484917 -0.0023085116 + 2700 1.4099941 5.916763 7.0242378 0.0070716263 7.3287634 62.244 62.244 62.244 0.012628756 0.0053812867 0.0032048359 + 2800 1.4444643 5.9283432 7.0628925 0.0019400024 7.1464349 62.244 62.244 62.244 0.0014895079 0.0046367397 -0.00030624055 + 2900 1.3902832 5.9152516 7.0072446 -0.002166221 6.9139606 62.244 62.244 62.244 -0.0012374412 -0.00056403267 -0.004697189 + 3000 1.3711706 5.922146 6.9991271 0.011101505 7.4771914 62.244 62.244 62.244 0.011063833 0.012093026 0.010147657 + 3100 1.3569137 5.9171753 6.9829583 -0.002826677 6.8612331 62.244 62.244 62.244 -0.0069507252 0.0010084399 -0.0025377458 + 3200 1.4004275 5.905939 7.0058998 0.005439467 7.2401397 62.244 62.244 62.244 0.010352184 0.0057594148 0.00020680265 + 3300 1.3641217 5.9145275 6.985972 -0.0027212811 6.8687855 62.244 62.244 62.244 -0.00065933677 -0.0057713008 -0.0017332057 + 3400 1.3868722 5.9059546 6.9952684 0.0092591256 7.3939943 62.244 62.244 62.244 0.010690877 0.010752519 0.006333981 + 3500 1.3939169 5.8992292 6.9940762 0.0074340028 7.3142068 62.244 62.244 62.244 0.010137307 0.0044252569 0.0077394447 + 3600 1.3982507 5.9219461 7.0201971 0.005679459 7.2647718 62.244 62.244 62.244 0.0023367243 0.008059221 0.0066424317 + 3700 1.4019908 5.9059957 7.0071843 0.0065915477 7.2910363 62.244 62.244 62.244 0.0049554109 0.010827005 0.0039922268 + 3800 1.3960736 5.902079 6.99862 0.0027763588 7.1181784 62.244 62.244 62.244 -0.0015907217 0.0025862003 0.0073335977 + 3900 1.4352825 5.8986215 7.025959 0.003498268 7.176605 62.244 62.244 62.244 0.0030416681 0.0027739509 0.0046791851 + 4000 1.4121845 5.907903 7.0170983 0.005046232 7.2344043 62.244 62.244 62.244 0.0045542682 0.0064113499 0.0041730779 + 4100 1.3989578 5.9082397 7.0070461 0.00042880001 7.0255115 62.244 62.244 62.244 0.0025735184 0.0025181486 -0.003805267 + 4200 1.3998829 5.8998147 6.9993477 0.0042777376 7.18356 62.244 62.244 62.244 0.0013744091 0.00646996 0.0049888436 + 4300 1.4076022 5.9044509 7.010047 0.0066789366 7.2976622 62.244 62.244 62.244 0.0073610616 0.0048139129 0.0078618353 + 4400 1.4161075 5.9064331 7.0187096 -0.0011844267 6.9677046 62.244 62.244 62.244 -0.0019088313 -0.0037556503 0.0021112015 + 4500 1.4292243 5.8980093 7.0205884 0.0018500416 7.1002567 62.244 62.244 62.244 0.0041144085 0.0010160497 0.00041966655 + 4600 1.3958775 5.8943133 6.9907003 0.0041485723 7.1693504 62.244 62.244 62.244 0.0033999287 0.0041620406 0.0048837475 + 4700 1.3856614 5.8886847 6.9770475 0.0013150314 7.0336767 62.244 62.244 62.244 -0.00051753674 0.0030875481 0.0013750828 + 4800 1.401683 5.9023505 7.0032974 0.002504877 7.1111649 62.244 62.244 62.244 0.0016543718 -0.0001813413 0.0060416007 + 4900 1.446628 5.9050553 7.0413042 -0.0026645902 6.9265589 62.244 62.244 62.244 -0.00069368076 -0.0073984763 9.8386402e-05 + 5000 1.4387091 5.9077604 7.0377893 0.0049468048 7.2508137 62.244 62.244 62.244 0.0042902506 0.0046715523 0.0058786114 +Loop time of 3.70354 on 4 procs for 5000 steps with 5600 atoms + +Performance: 583225.455 tau/day, 1350.059 timesteps/s +92.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.081073 | 0.13498 | 0.20108 | 14.4 | 3.64 +Bond | 0.032352 | 0.048566 | 0.066671 | 7.0 | 1.31 +Neigh | 0.71345 | 0.72477 | 0.73658 | 1.3 | 19.57 +Comm | 0.29998 | 0.37027 | 0.42722 | 8.9 | 10.00 +Output | 0.0026417 | 0.0048325 | 0.0085185 | 3.2 | 0.13 +Modify | 1.9807 | 2.1035 | 2.263 | 8.1 | 56.80 +Other | | 0.3166 | | | 8.55 + +Nlocal: 1400 ave 1868 max 905 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 648.25 ave 688 max 598 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Neighs: 1202.5 ave 1821 max 698 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 4810 +Ave neighs/atom = 0.858929 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 759 +Dangerous builds = 0 + +# Replace fix rigid and fix langevin with new ones + +unfix 1 +unfix 3 + +fix 3 tethers langevin 1.4 1.4 1.0 198450 + +# Test different integrators for rods + +fix 1 rods rigid/nve molecule +800 rigid bodies with 4000 atoms +print "rigid/nve" +rigid/nve +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 5000 1.4387091 5.9077604 7.0377893 0.0035977871 7.1927209 62.244 62.244 62.244 0.025518192 -0.016769871 0.0020450407 + 5100 1.4449405 5.8876257 7.022549 0.0023104502 7.122044 62.244 62.244 62.244 0.0045960664 0.0036845954 -0.0013493113 + 5200 1.4271652 5.9160022 7.036964 0.0020238904 7.1241189 62.244 62.244 62.244 -0.0022546188 0.00392213 0.0044041599 + 5300 1.4143299 5.9052666 7.016147 0.0064054214 7.2919838 62.244 62.244 62.244 0.0090997079 0.0026363579 0.0074801984 + 5400 1.4426441 5.9087558 7.0418754 0.0020465683 7.1300068 62.244 62.244 62.244 0.0043188307 3.0314417e-06 0.0018178427 + 5500 1.4281065 5.9038871 7.0255883 0.00058665945 7.0508516 62.244 62.244 62.244 0.005898925 0.00066013177 -0.0047990784 + 5600 1.4315628 5.902373 7.0267888 0.0096475978 7.4422435 62.244 62.244 62.244 0.0054175405 0.011780025 0.011745228 + 5700 1.4075482 5.9075587 7.0131124 0.0052150708 7.2376891 62.244 62.244 62.244 0.0030069124 0.0036690785 0.0089692215 + 5800 1.4215681 5.9048555 7.0214211 0.0015070444 7.086319 62.244 62.244 62.244 -5.6858344e-05 0.0023644208 0.0022135708 + 5900 1.3992461 5.8949367 6.9939696 0.0062425817 7.262794 62.244 62.244 62.244 0.0056972212 0.0095293238 0.0035012003 + 6000 1.385289 5.8972105 6.9852808 0.0043255163 7.1715506 62.244 62.244 62.244 0.0040215567 0.0026330714 0.0063219208 +Loop time of 0.84847 on 4 procs for 1000 steps with 5600 atoms + +Performance: 509151.820 tau/day, 1178.592 timesteps/s +94.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.020741 | 0.03547 | 0.053064 | 7.5 | 4.18 +Bond | 0.0064373 | 0.0096895 | 0.013065 | 3.0 | 1.14 +Neigh | 0.14992 | 0.15174 | 0.15392 | 0.4 | 17.88 +Comm | 0.068751 | 0.081259 | 0.10084 | 4.2 | 9.58 +Output | 0.00054288 | 0.00096381 | 0.0017593 | 0.0 | 0.11 +Modify | 0.45914 | 0.48587 | 0.51316 | 2.8 | 57.26 +Other | | 0.08348 | | | 9.84 + +Nlocal: 1400 ave 1868 max 935 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 633.75 ave 695 max 541 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 1263 ave 1799 max 710 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 5052 +Ave neighs/atom = 0.902143 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 153 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nvt molecule temp 1.4 1.4 1.0 +800 rigid bodies with 4000 atoms +print "rigid/nvt" +rigid/nvt +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 6000 1.385289 5.8972105 6.9852808 0.0029190017 7.1109818 62.244 62.244 62.244 0.026575922 -0.075631452 0.057812535 + 6100 1.3829575 5.9055308 6.9917699 0.0022904842 7.090405 62.244 62.244 62.244 -0.00045870123 0.0040556461 0.0032745076 + 6200 1.3942692 5.90506 7.0001838 0.0046406766 7.2000253 62.244 62.244 62.244 0.0042263485 0.0051632793 0.0045324021 + 6300 1.4009885 5.902399 7.0028005 0.0077682466 7.3373246 62.244 62.244 62.244 0.0071636876 0.0098268446 0.0063142075 + 6400 1.3627532 5.9075588 6.9779284 0.0093180831 7.3791932 62.244 62.244 62.244 0.0062401458 0.01302262 0.0086914833 + 6500 1.3341203 5.9012967 6.9491767 0.01010805 7.3844599 62.244 62.244 62.244 0.0031876185 0.011099561 0.01603697 + 6600 1.3572847 5.8915298 6.9576042 -0.00034416901 6.9427833 62.244 62.244 62.244 0.0025579012 -0.0011308802 -0.0024595281 + 6700 1.366374 5.8985277 6.9717413 0.0029472772 7.0986599 62.244 62.244 62.244 0.0022469424 -0.00042869772 0.0070235868 + 6800 1.381673 5.8909304 6.9761606 -9.1063397e-05 6.9722391 62.244 62.244 62.244 -0.0048194377 -0.00080972169 0.0053559692 + 6900 1.4011472 5.8881927 6.9887188 0.0010086058 7.0321524 62.244 62.244 62.244 0.0012132619 -0.0025916747 0.0044042301 + 7000 1.3973658 5.8867938 6.9843498 0.0070015187 7.2858563 62.244 62.244 62.244 0.0058913402 0.0076802028 0.0074330131 +Loop time of 0.902266 on 4 procs for 1000 steps with 5600 atoms + +Performance: 478794.425 tau/day, 1108.320 timesteps/s +92.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.022644 | 0.037091 | 0.054025 | 7.4 | 4.11 +Bond | 0.0066526 | 0.0098482 | 0.012934 | 2.8 | 1.09 +Neigh | 0.15815 | 0.16028 | 0.16242 | 0.5 | 17.76 +Comm | 0.086046 | 0.10069 | 0.11568 | 3.7 | 11.16 +Output | 0.00047731 | 0.00090772 | 0.0016732 | 0.0 | 0.10 +Modify | 0.46692 | 0.49338 | 0.52973 | 3.5 | 54.68 +Other | | 0.1001 | | | 11.09 + +Nlocal: 1400 ave 1832 max 970 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 652.5 ave 749 max 561 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Neighs: 1407.5 ave 2071 max 748 min +Histogram: 1 1 0 0 0 0 0 0 1 1 + +Total # of neighbors = 5630 +Ave neighs/atom = 1.00536 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 149 +Dangerous builds = 0 +unfix 1 + +compute myTemp all temp + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt iso" +rigid/npt iso +fix_modify 1 temp myTemp + +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.217 | 7.395 | 7.573 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 7000 1.3973658 5.8867938 6.9843498 0.0026564535 7.0987447 62.244 62.244 62.244 0.033711862 -0.0068580786 -0.018884423 + 7100 1.463906 5.861189 7.0110088 0.011521299 7.3924648 57.022165 57.022165 57.022165 0.010788399 0.0093706759 0.014404821 + 7200 1.4950346 5.817724 6.9919936 0.023104537 7.516484 50.28164 50.28164 50.28164 0.023252537 0.018108267 0.027952807 + 7300 1.5103539 5.7757334 6.9620355 0.02265972 7.3367664 45.242961 45.242961 45.242961 0.023588139 0.022279352 0.022111669 + 7400 1.5583184 5.7576833 6.9816589 0.028383162 7.3460731 41.582206 41.582206 41.582206 0.027312172 0.029876235 0.027961079 + 7500 1.5988886 5.6930714 6.9489127 0.046500933 7.4415595 39.00204 39.00204 39.00204 0.057497139 0.031007247 0.050998413 + 7600 1.5458926 5.6844397 6.8986555 0.034168406 7.2068206 36.96428 36.96428 36.96428 0.037874991 0.027247969 0.037382258 + 7700 1.5179913 5.6416448 6.8339457 0.070322183 7.3856048 35.284894 35.284894 35.284894 0.054248771 0.10402305 0.052694729 + 7800 1.4797888 5.6045532 6.7668481 0.07801402 7.3126319 33.963465 33.963465 33.963465 0.096058241 0.061172194 0.076811627 + 7900 1.4846305 5.54982 6.7159177 0.065303374 7.1325712 32.936376 32.936376 32.936376 0.089117046 0.06069295 0.046100127 + 8000 1.4352665 5.5157472 6.6430722 0.065962965 7.0326574 32.099391 32.099391 32.099391 0.032126133 0.070109418 0.095653344 +Loop time of 1.72334 on 4 procs for 1000 steps with 5600 atoms + +Performance: 250675.661 tau/day, 580.268 timesteps/s +92.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.060282 | 0.099801 | 0.13824 | 10.8 | 5.79 +Bond | 0.0095227 | 0.013491 | 0.017217 | 3.2 | 0.78 +Neigh | 0.58793 | 0.59546 | 0.60654 | 1.0 | 34.55 +Comm | 0.17903 | 0.21403 | 0.24615 | 6.5 | 12.42 +Output | 0.00045562 | 0.00076783 | 0.0017018 | 0.0 | 0.04 +Modify | 0.64959 | 0.68513 | 0.70671 | 2.8 | 39.76 +Other | | 0.1147 | | | 6.65 + +Nlocal: 1400 ave 1768 max 981 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 1574 ave 1663 max 1447 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 6338 ave 9521 max 3068 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 25352 +Ave neighs/atom = 4.52714 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 337 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/npt molecule temp 1.4 1.4 1.0 x 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/npt x" +rigid/npt x +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.226 | 7.412 | 7.597 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 8000 1.4352665 5.5157472 6.6430722 0.073641793 7.0780095 32.099391 32.099391 32.099391 0.13359913 0.13991003 -0.052583787 + 8100 1.4385682 5.5149882 6.6449064 0.092621097 7.1894426 31.952972 32.099391 32.099391 0.10729401 0.11619987 0.054369411 + 8200 1.42735 5.5149024 6.6360094 0.023903894 6.7756304 31.745099 32.099391 32.099391 0.051524189 0.013370811 0.006816681 + 8300 1.4335369 5.5031396 6.629106 0.024536474 6.7705237 31.324638 32.099391 32.099391 0.042356568 -0.0039258365 0.035178692 + 8400 1.4502714 5.4659017 6.6050122 0.06575457 6.9774701 30.785462 32.099391 32.099391 0.056998298 0.084852971 0.055412441 + 8500 1.4432366 5.4541505 6.5877355 0.03322226 6.7725932 30.241461 32.099391 32.099391 0.045871758 0.024443739 0.029351281 + 8600 1.436491 5.4272043 6.5554911 0.039811655 6.7732608 29.729098 32.099391 32.099391 0.037709456 0.060942551 0.020782958 + 8700 1.4099251 5.4106713 6.5180919 0.013490442 6.590596 29.209958 32.099391 32.099391 0.025833003 -0.0021161354 0.016754458 + 8800 1.3801478 5.3926425 6.4766747 0.028808964 6.6280205 28.552039 32.099391 32.099391 0.012603549 0.018713073 0.055110271 + 8900 1.4411695 5.3583474 6.4903088 0.053464468 6.7655624 27.980937 32.099391 32.099391 0.055084927 0.073292013 0.032016464 + 9000 1.4264395 5.3680298 6.4884216 0.066557314 6.8276318 27.69922 32.099391 32.099391 0.05380086 0.069450871 0.076420212 +Loop time of 1.45936 on 4 procs for 1000 steps with 5600 atoms + +Performance: 296020.704 tau/day, 685.233 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.097855 | 0.1563 | 0.20542 | 12.5 | 10.71 +Bond | 0.010222 | 0.01371 | 0.016844 | 2.6 | 0.94 +Neigh | 0.43646 | 0.44419 | 0.4668 | 2.0 | 30.44 +Comm | 0.10136 | 0.14589 | 0.19563 | 11.6 | 10.00 +Output | 0.00046229 | 0.00076181 | 0.0016556 | 0.0 | 0.05 +Modify | 0.59971 | 0.62524 | 0.65776 | 2.9 | 42.84 +Other | | 0.07327 | | | 5.02 + +Nlocal: 1400 ave 1680 max 1049 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 1627.25 ave 1775 max 1488 min +Histogram: 1 1 0 0 0 0 0 1 0 1 +Neighs: 7842 ave 10600 max 4326 min +Histogram: 1 0 1 0 0 0 0 0 0 2 + +Total # of neighbors = 31368 +Ave neighs/atom = 5.60143 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 166 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule iso 0.05 0.05 1.0 dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph iso" +rigid/nph iso +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.227 | 7.412 | 7.597 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 9000 1.4264395 5.3680298 6.4884216 0.0098629166 6.5386881 27.69922 32.099391 32.099391 -0.32352455 -0.020288613 0.37340191 + 9100 1.4501008 5.3468478 6.4858243 0.059250929 6.7846766 27.60347 31.988431 31.988431 0.076039445 0.051409059 0.050304282 + 9200 1.4635102 5.3406895 6.4901983 0.035210102 6.6656151 27.490192 31.857158 31.857158 0.0079484246 0.066653954 0.031027926 + 9300 1.4503713 5.3595734 6.4987624 0.020794 6.6013231 27.398334 31.750708 31.750708 0.053098983 0.0019379163 0.0073450997 + 9400 1.4701421 5.3186993 6.4734172 0.039118143 6.6618027 27.181055 31.498913 31.498913 0.076457868 -0.0028405762 0.043737137 + 9500 1.4495442 5.323167 6.4617063 0.073591495 6.8091096 27.000921 31.290164 31.290164 0.037777789 0.097624306 0.085372389 + 9600 1.4668438 5.3002222 6.4523494 0.06758294 6.7648428 26.814997 31.074705 31.074705 0.057941415 0.09775976 0.047047645 + 9700 1.4926839 5.2883964 6.4608196 0.059125916 6.7288224 26.637713 30.869258 30.869258 0.049817515 0.032285203 0.095275031 + 9800 1.4644558 5.2702597 6.4205112 0.0076221617 6.4543756 26.460515 30.663911 30.663911 -0.0060723629 0.010616271 0.018322577 + 9900 1.4669549 5.2511861 6.4034006 0.044167302 6.5961243 26.30195 30.480157 30.480157 0.026274163 0.013826125 0.092401618 + 10000 1.460983 5.2470476 6.3945715 0.10536479 6.8483021 26.186495 30.346361 30.346361 0.088951294 0.11273872 0.11440435 +Loop time of 1.61361 on 4 procs for 1000 steps with 5600 atoms + +Performance: 267722.758 tau/day, 619.729 timesteps/s +93.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13322 | 0.18643 | 0.259 | 12.5 | 11.55 +Bond | 0.012367 | 0.014462 | 0.016771 | 1.6 | 0.90 +Neigh | 0.46284 | 0.46471 | 0.46675 | 0.3 | 28.80 +Comm | 0.10183 | 0.17241 | 0.22246 | 12.4 | 10.68 +Output | 0.00044584 | 0.00074542 | 0.0016396 | 0.0 | 0.05 +Modify | 0.691 | 0.7057 | 0.72761 | 1.8 | 43.73 +Other | | 0.06915 | | | 4.29 + +Nlocal: 1400 ave 1633 max 1183 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1747.75 ave 1847 max 1624 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Neighs: 9290.75 ave 12454 max 6621 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 37163 +Ave neighs/atom = 6.63625 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 162 +Dangerous builds = 0 +unfix 1 + +fix 1 rods rigid/nph molecule x 0.05 0.05 1.0 y 0.05 0.05 1.0 couple xy dilate all +800 rigid bodies with 4000 atoms +print "rigid/nph xy couple" +rigid/nph xy couple +run 1000 +Per MPI rank memory allocation (min/avg/max) = 7.229 | 7.413 | 7.597 Mbytes +Step Temp PotEng TotEng Press Enthalpy Lx Ly Lz Pxx Pyy Pzz + 10000 1.460983 5.2470476 6.3945715 0.18376191 7.1859023 26.186495 30.346361 30.346361 0.015959435 0.68341409 -0.14808778 + 10100 1.4487259 5.2485513 6.3864479 0.060157728 6.6465409 26.238844 30.407026 30.346361 0.10289596 0.022823411 0.05475381 + 10200 1.4335646 5.2420513 6.3680395 0.013676852 6.4271554 26.235255 30.402867 30.346361 -0.017328522 0.040786509 0.017572569 + 10300 1.4334952 5.2377534 6.3636871 0.030978458 6.4967192 26.150168 30.304264 30.346361 0.044154015 0.036133394 0.012647966 + 10400 1.4209473 5.2242736 6.3403516 -0.00094467594 6.3363148 26.085773 30.22964 30.346361 0.030664991 0.018005544 -0.051504563 + 10500 1.4262805 5.2044624 6.3247294 0.045042501 6.5149748 25.934148 30.053928 30.346361 0.031103656 0.045410964 0.058612885 + 10600 1.4516048 5.2017459 6.3419036 0.069565209 6.6313867 25.741959 29.831208 30.346361 0.021768778 0.11302833 0.073898515 + 10700 1.4841074 5.1911212 6.356808 0.046866825 6.5493087 25.574636 29.637306 30.346361 0.073969059 0.064901506 0.0017299084 + 10800 1.4646257 5.1958815 6.3462665 0.050747116 6.5534926 25.500146 29.550982 30.346361 0.076646556 0.070734108 0.004860682 + 10900 1.461356 5.1821605 6.3299773 0.069060447 6.610166 25.417723 29.455466 30.346361 0.051399011 0.065631311 0.090151019 + 11000 1.4395386 5.1786243 6.3093047 -0.0087983274 6.2737059 25.383039 29.415273 30.346361 -0.060891892 0.037235898 -0.0027389884 +Loop time of 1.56065 on 4 procs for 1000 steps with 5600 atoms + +Performance: 276807.605 tau/day, 640.758 timesteps/s +94.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.15892 | 0.20364 | 0.2564 | 9.2 | 13.05 +Bond | 0.011486 | 0.014652 | 0.01918 | 2.6 | 0.94 +Neigh | 0.43915 | 0.43981 | 0.44125 | 0.1 | 28.18 +Comm | 0.093711 | 0.14431 | 0.18183 | 9.9 | 9.25 +Output | 0.00044441 | 0.00073904 | 0.0016198 | 0.0 | 0.05 +Modify | 0.66889 | 0.68497 | 0.70418 | 1.5 | 43.89 +Other | | 0.07254 | | | 4.65 + +Nlocal: 1400 ave 1610 max 1237 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Nghost: 1832 ave 1919 max 1765 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Neighs: 10008.2 ave 12428 max 7982 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 40033 +Ave neighs/atom = 7.14875 +Ave special neighs/atom = 0.571429 +Neighbor list builds = 157 +Dangerous builds = 0 + +Total wall time: 0:00:11 diff --git a/examples/shear/log.5Oct16.shear.g++.1 b/examples/shear/log.27Nov18.shear.g++.1 similarity index 78% rename from examples/shear/log.5Oct16.shear.g++.1 rename to examples/shear/log.27Nov18.shear.g++.1 index 2a9d4e4b93c9b13f93c715629261124d3e4fd1db..37731131c11715a94ce886add09c29ae5b65809c 100644 --- a/examples/shear/log.5Oct16.shear.g++.1 +++ b/examples/shear/log.27Nov18.shear.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal @@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.001899 secs pair_style eam pair_coeff * * Ni_u3.eam @@ -61,38 +63,43 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 - binsize = 2.55 -> bins = 23 14 4 -Memory usage per processor = 2.88718 Mbytes + binsize = 2.55, bins = 23 14 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.49 | 3.49 | 3.49 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02 25 220.34459 -8272.5701 0 -8233.1798 5168.6655 19547.02 50 300 -8237.7876 0 -8184.1576 13741.264 19686.493 75 292.67269 -8229.8093 0 -8177.4891 14319.387 19744.946 100 300 -8245.8191 0 -8192.189 9034.8776 19778.592 -Loop time of 0.259133 on 1 procs for 100 steps with 1912 atoms +Loop time of 0.284035 on 1 procs for 100 steps with 1912 atoms -Performance: 33.342 ns/day, 0.720 hours/ns, 385.902 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 30.419 ns/day, 0.789 hours/ns, 352.069 timesteps/s +99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.2446 | 0.2446 | 0.2446 | 0.0 | 94.39 -Neigh | 0.0086329 | 0.0086329 | 0.0086329 | 0.0 | 3.33 -Comm | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.55 -Output | 5.8413e-05 | 5.8413e-05 | 5.8413e-05 | 0.0 | 0.02 -Modify | 0.0033374 | 0.0033374 | 0.0033374 | 0.0 | 1.29 -Other | | 0.001081 | | | 0.42 +Pair | 0.26775 | 0.26775 | 0.26775 | 0.0 | 94.27 +Neigh | 0.0096006 | 0.0096006 | 0.0096006 | 0.0 | 3.38 +Comm | 0.0018885 | 0.0018885 | 0.0018885 | 0.0 | 0.66 +Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.03 +Modify | 0.0035083 | 0.0035083 | 0.0035083 | 0.0 | 1.24 +Other | | 0.001191 | | | 0.42 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -125,11 +132,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 -Memory usage per processor = 2.88909 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.492 | 3.492 | 3.492 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.42546 -8245.8191 0 -8210.2533 8056.2702 19786.12 100 300 -8260.779 0 -8225.0257 3180.8817 19817.51 @@ -162,20 +169,20 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 306.61457 -8165.9986 0 -8129.457 -2360.5296 22954.851 2900 305.42952 -8161.9351 0 -8125.5347 -6928.3135 23081.881 3000 292.3109 -8156.8668 0 -8122.0298 -9481.3532 23197.918 -Loop time of 7.96699 on 1 procs for 3000 steps with 1912 atoms +Loop time of 8.5487 on 1 procs for 3000 steps with 1912 atoms -Performance: 32.534 ns/day, 0.738 hours/ns, 376.554 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 30.320 ns/day, 0.792 hours/ns, 350.931 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 7.3036 | 7.3036 | 7.3036 | 0.0 | 91.67 -Neigh | 0.48164 | 0.48164 | 0.48164 | 0.0 | 6.05 -Comm | 0.045735 | 0.045735 | 0.045735 | 0.0 | 0.57 -Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.01 -Modify | 0.10228 | 0.10228 | 0.10228 | 0.0 | 1.28 -Other | | 0.03312 | | | 0.42 +Pair | 7.7964 | 7.7964 | 7.7964 | 0.0 | 91.20 +Neigh | 0.54999 | 0.54999 | 0.54999 | 0.0 | 6.43 +Comm | 0.061907 | 0.061907 | 0.061907 | 0.0 | 0.72 +Output | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.01 +Modify | 0.10321 | 0.10321 | 0.10321 | 0.0 | 1.21 +Other | | 0.03637 | | | 0.43 Nlocal: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.5Oct16.shear.g++.4 b/examples/shear/log.27Nov18.shear.g++.4 similarity index 78% rename from examples/shear/log.5Oct16.shear.g++.4 rename to examples/shear/log.27Nov18.shear.g++.4 index ac94b389188d03b90b85f376abbe0ae1df5c72f6..f06a26ece5487494b7e714e770426834cfaa50b4 100644 --- a/examples/shear/log.5Oct16.shear.g++.4 +++ b/examples/shear/log.27Nov18.shear.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal @@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.000388622 secs pair_style eam pair_coeff * * Ni_u3.eam @@ -61,38 +63,43 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 - binsize = 2.55 -> bins = 23 14 4 -Memory usage per processor = 2.78742 Mbytes + binsize = 2.55, bins = 23 14 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.371 | 3.371 | 3.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -8317.4367 0 -8263.8067 -7100.7667 19547.02 25 219.81848 -8272.1577 0 -8232.8615 5206.8057 19547.02 50 300 -8238.3413 0 -8184.7112 13308.809 19688.933 75 294.78636 -8232.2217 0 -8179.5237 13192.782 19748.176 100 300 -8248.1223 0 -8194.4923 7352.0246 19816.321 -Loop time of 0.0729427 on 4 procs for 100 steps with 1912 atoms +Loop time of 0.0884107 on 4 procs for 100 steps with 1912 atoms -Performance: 118.449 ns/day, 0.203 hours/ns, 1370.938 timesteps/s -100.4% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 97.726 ns/day, 0.246 hours/ns, 1131.084 timesteps/s +94.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.063756 | 0.065014 | 0.06712 | 0.5 | 89.13 -Neigh | 0.0021732 | 0.0022199 | 0.0022831 | 0.1 | 3.04 -Comm | 0.0017257 | 0.0039253 | 0.0052609 | 2.1 | 5.38 -Output | 8.7023e-05 | 9.3579e-05 | 0.00010633 | 0.1 | 0.13 -Modify | 0.00090957 | 0.00092477 | 0.00093555 | 0.0 | 1.27 -Other | | 0.0007653 | | | 1.05 +Pair | 0.072181 | 0.073453 | 0.074266 | 0.3 | 83.08 +Neigh | 0.0026526 | 0.0028275 | 0.0029895 | 0.2 | 3.20 +Comm | 0.0081384 | 0.0091963 | 0.0099204 | 0.7 | 10.40 +Output | 9.8705e-05 | 0.00012231 | 0.00018597 | 0.0 | 0.14 +Modify | 0.00092363 | 0.00094259 | 0.00096059 | 0.0 | 1.07 +Other | | 0.001869 | | | 2.11 Nlocal: 478 ave 490 max 466 min Histogram: 1 0 1 0 0 0 0 1 0 1 @@ -125,11 +132,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 -Memory usage per processor = 2.78742 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.371 | 3.371 | 3.371 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 302.29407 -8248.1223 0 -8212.0956 6393.6774 19845.81 100 291.61298 -8259.5472 0 -8224.7933 -1300.9229 19874.36 @@ -162,20 +169,20 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 306.09492 -8173.4147 0 -8136.935 -10981.226 22960.958 2900 303.27397 -8168.2141 0 -8132.0706 -8905.5017 23078.216 3000 301.48023 -8165.8151 0 -8129.8854 -10668.385 23201.582 -Loop time of 2.25377 on 4 procs for 3000 steps with 1912 atoms +Loop time of 2.66845 on 4 procs for 3000 steps with 1912 atoms -Performance: 115.007 ns/day, 0.209 hours/ns, 1331.105 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 97.135 ns/day, 0.247 hours/ns, 1124.248 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.8854 | 1.9462 | 2.0017 | 3.0 | 86.35 -Neigh | 0.11869 | 0.12531 | 0.13086 | 1.2 | 5.56 -Comm | 0.0676 | 0.13095 | 0.19879 | 13.0 | 5.81 -Output | 0.0006516 | 0.00068212 | 0.00076056 | 0.2 | 0.03 -Modify | 0.028034 | 0.028804 | 0.029825 | 0.5 | 1.28 -Other | | 0.02182 | | | 0.97 +Pair | 2.1584 | 2.2278 | 2.3244 | 4.0 | 83.49 +Neigh | 0.14134 | 0.15172 | 0.1614 | 2.0 | 5.69 +Comm | 0.11957 | 0.22852 | 0.30416 | 14.2 | 8.56 +Output | 0.00077462 | 0.0013641 | 0.0031083 | 2.7 | 0.05 +Modify | 0.028383 | 0.029401 | 0.030651 | 0.5 | 1.10 +Other | | 0.02965 | | | 1.11 Nlocal: 478 ave 509 max 446 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/shear/log.5Oct16.shear.void.g++.1 b/examples/shear/log.27Nov18.shear.void.g++.1 similarity index 78% rename from examples/shear/log.5Oct16.shear.void.g++.1 rename to examples/shear/log.27Nov18.shear.void.g++.1 index 2eb48c76d8da2312149bf6761d1967521c9f10fa..ea97045168c751d73ac6755102369642f980b30e 100644 --- a/examples/shear/log.5Oct16.shear.void.g++.1 +++ b/examples/shear/log.27Nov18.shear.void.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal @@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.000714779 secs pair_style eam pair_coeff * * Ni_u3.eam @@ -62,38 +64,43 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 - binsize = 2.55 -> bins = 23 14 4 -Memory usage per processor = 2.86988 Mbytes + binsize = 2.55, bins = 23 14 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02 25 222.66197 -7321.4403 0 -7287.5071 562.28854 19547.02 50 300 -7292.2273 0 -7246.508 7555.5059 19688.542 75 292.67603 -7286.2016 0 -7241.5984 6825.409 19746.217 100 300 -7297.4174 0 -7251.698 1627.2455 19775.648 -Loop time of 0.228115 on 1 procs for 100 steps with 1708 atoms +Loop time of 0.248797 on 1 procs for 100 steps with 1708 atoms -Performance: 37.876 ns/day, 0.634 hours/ns, 438.375 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 34.727 ns/day, 0.691 hours/ns, 401.933 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.21523 | 0.21523 | 0.21523 | 0.0 | 94.35 -Neigh | 0.0075827 | 0.0075827 | 0.0075827 | 0.0 | 3.32 -Comm | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.55 -Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 -Modify | 0.0030229 | 0.0030229 | 0.0030229 | 0.0 | 1.33 -Other | | 0.0009584 | | | 0.42 +Pair | 0.2343 | 0.2343 | 0.2343 | 0.0 | 94.17 +Neigh | 0.0084395 | 0.0084395 | 0.0084395 | 0.0 | 3.39 +Comm | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.67 +Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.04 +Modify | 0.0030863 | 0.0030863 | 0.0030863 | 0.0 | 1.24 +Other | | 0.001193 | | | 0.48 Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -126,11 +133,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 -Memory usage per processor = 2.86988 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.469 | 3.469 | 3.469 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 296.68961 -7297.4174 0 -7267.2741 785.80272 19779.424 100 290.29095 -7309.7136 0 -7280.2205 -5956.8739 19838.833 @@ -163,20 +170,20 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 293.40764 -7248.9658 0 -7219.156 -17298.989 22959.736 2900 306.87934 -7249.3942 0 -7218.2158 -17152.689 23078.216 3000 308.14535 -7244.6151 0 -7213.308 -15383.029 23210.132 -Loop time of 6.91463 on 1 procs for 3000 steps with 1708 atoms +Loop time of 7.37965 on 1 procs for 3000 steps with 1708 atoms -Performance: 37.486 ns/day, 0.640 hours/ns, 433.863 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 35.124 ns/day, 0.683 hours/ns, 406.523 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 6.3607 | 6.3607 | 6.3607 | 0.0 | 91.99 -Neigh | 0.39249 | 0.39249 | 0.39249 | 0.0 | 5.68 -Comm | 0.040066 | 0.040066 | 0.040066 | 0.0 | 0.58 -Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.01 -Modify | 0.092056 | 0.092056 | 0.092056 | 0.0 | 1.33 -Other | | 0.02877 | | | 0.42 +Pair | 6.7514 | 6.7514 | 6.7514 | 0.0 | 91.49 +Neigh | 0.45084 | 0.45084 | 0.45084 | 0.0 | 6.11 +Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 0.73 +Output | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 +Modify | 0.090654 | 0.090654 | 0.090654 | 0.0 | 1.23 +Other | | 0.032 | | | 0.43 Nlocal: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/shear/log.5Oct16.shear.void.g++.4 b/examples/shear/log.27Nov18.shear.void.g++.4 similarity index 78% rename from examples/shear/log.5Oct16.shear.void.g++.4 rename to examples/shear/log.27Nov18.shear.void.g++.4 index 89c88d2ecf2bae491d56ec0a19368bc9382ebf96..cea6f6fc65d1f5ee2245636b2022a47b2569cfcb 100644 --- a/examples/shear/log.5Oct16.shear.void.g++.4 +++ b/examples/shear/log.27Nov18.shear.void.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 3d metal shear simulation units metal @@ -16,6 +17,7 @@ lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.5 0 0 Lattice spacing in x,y,z = 3.52 4.97803 4.97803 create_atoms 1 box Created 1912 atoms + Time spent = 0.000400543 secs pair_style eam pair_coeff * * Ni_u3.eam @@ -62,38 +64,43 @@ fix_modify 3 temp new3d thermo 25 thermo_modify temp new3d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 5 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 - binsize = 2.55 -> bins = 23 14 4 -Memory usage per processor = 2.7752 Mbytes + binsize = 2.55, bins = 23 14 4 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.356 | 3.356 | 3.356 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 -7358.6159 0 -7312.8966 -9600.8353 19547.02 25 220.57465 -7320.4003 0 -7286.7852 832.69858 19547.02 50 300 -7292.1121 0 -7246.3928 7101.9213 19686.075 75 295.2793 -7286.9013 0 -7241.9014 5282.1114 19746.39 100 300 -7301.0026 0 -7255.2833 -1939.7714 19790.975 -Loop time of 0.0665765 on 4 procs for 100 steps with 1708 atoms +Loop time of 0.0688287 on 4 procs for 100 steps with 1708 atoms -Performance: 129.776 ns/day, 0.185 hours/ns, 1502.032 timesteps/s -98.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 125.529 ns/day, 0.191 hours/ns, 1452.882 timesteps/s +96.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.056678 | 0.05843 | 0.061234 | 0.7 | 87.76 -Neigh | 0.001873 | 0.0019386 | 0.0019932 | 0.1 | 2.91 -Comm | 0.0016048 | 0.0044546 | 0.0062997 | 2.6 | 6.69 -Output | 8.2016e-05 | 8.6188e-05 | 9.6321e-05 | 0.1 | 0.13 -Modify | 0.0008502 | 0.00086212 | 0.00087571 | 0.0 | 1.29 -Other | | 0.0008054 | | | 1.21 +Pair | 0.059247 | 0.060771 | 0.062449 | 0.5 | 88.29 +Neigh | 0.0022693 | 0.0023552 | 0.0024772 | 0.2 | 3.42 +Comm | 0.0018966 | 0.0037905 | 0.005276 | 2.1 | 5.51 +Output | 8.297e-05 | 0.00011259 | 0.00019741 | 0.0 | 0.16 +Modify | 0.00082994 | 0.00084907 | 0.00086927 | 0.0 | 1.23 +Other | | 0.0009506 | | | 1.38 Nlocal: 427 ave 437 max 419 min Histogram: 1 1 0 0 0 0 1 0 0 1 @@ -126,11 +133,11 @@ fix_modify 3 temp new2d thermo 100 thermo_modify temp new2d -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) reset_timestep 0 run 3000 -Memory usage per processor = 2.7752 Mbytes +Per MPI rank memory allocation (min/avg/max) = 3.356 | 3.356 | 3.356 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 298.93143 -7301.0026 0 -7270.6316 -2766.8643 19799.958 100 301.13545 -7308.1131 0 -7277.5182 -8902.3332 19851.054 @@ -163,20 +170,20 @@ Step Temp E_pair E_mol TotEng Press Volume 2800 298.94765 -7255.6331 0 -7225.2605 -20555.015 22959.736 2900 294.98551 -7249.0201 0 -7219.05 -23986.374 23079.438 3000 291.21483 -7244.1837 0 -7214.5967 -25356.925 23197.918 -Loop time of 1.88696 on 4 procs for 3000 steps with 1708 atoms +Loop time of 2.21357 on 4 procs for 3000 steps with 1708 atoms -Performance: 137.364 ns/day, 0.175 hours/ns, 1589.856 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 117.096 ns/day, 0.205 hours/ns, 1355.278 timesteps/s +96.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.608 | 1.6534 | 1.6897 | 2.3 | 87.62 -Neigh | 0.099209 | 0.10261 | 0.10744 | 0.9 | 5.44 -Comm | 0.044314 | 0.086752 | 0.13601 | 11.1 | 4.60 -Output | 0.00059652 | 0.00062531 | 0.00070548 | 0.2 | 0.03 -Modify | 0.024703 | 0.025439 | 0.026699 | 0.5 | 1.35 -Other | | 0.01814 | | | 0.96 +Pair | 1.8072 | 1.86 | 1.9192 | 3.7 | 84.03 +Neigh | 0.11667 | 0.12264 | 0.13213 | 1.7 | 5.54 +Comm | 0.10804 | 0.17878 | 0.23557 | 13.3 | 8.08 +Output | 0.00073075 | 0.0012527 | 0.002811 | 2.5 | 0.06 +Modify | 0.024781 | 0.025831 | 0.02754 | 0.7 | 1.17 +Other | | 0.02508 | | | 1.13 Nlocal: 427 ave 450 max 403 min Histogram: 1 1 0 0 0 0 0 0 1 1 @@ -189,4 +196,4 @@ Total # of neighbors = 38325 Ave neighs/atom = 22.4385 Neighbor list builds = 215 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 b/examples/snap/log.27Nov18.snap.Mo_Chen.g++.1 similarity index 86% rename from examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 rename to examples/snap/log.27Nov18.snap.Mo_Chen.g++.1 index c5e0f6abab7b7eb657e529096265fa9d3a9bfcff..0ca8406d1094fe10d0efe226be76c24cf1c7a460 100644 --- a/examples/snap/log.20Apr18.snap.Mo_Chen.g++.1 +++ b/examples/snap/log.27Nov18.snap.Mo_Chen.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.64 12.64 12.64) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000223637 secs + Time spent = 0.00029707 secs mass 1 183.84 @@ -95,20 +94,20 @@ Step Temp E_pair E_mol TotEng Press 80 87.224916 -22.378685 0 -22.367499 10247.68 90 62.623892 -22.37553 0 -22.367498 11250.067 100 45.9103 -22.373386 0 -22.367498 12011.726 -Loop time of 3.3917 on 1 procs for 100 steps with 128 atoms +Loop time of 7.00873 on 1 procs for 100 steps with 128 atoms -Performance: 1.274 ns/day, 18.843 hours/ns, 29.484 timesteps/s +Performance: 0.616 ns/day, 38.937 hours/ns, 14.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 3.3906 | 3.3906 | 3.3906 | 0.0 | 99.97 +Pair | 7.0068 | 7.0068 | 7.0068 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 -Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 -Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 -Other | | 0.0002868 | | | 0.01 +Comm | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.01 +Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 +Modify | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 +Other | | 0.0005035 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -124,4 +123,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:03 +Total wall time: 0:00:07 diff --git a/examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 b/examples/snap/log.27Nov18.snap.Mo_Chen.g++.4 similarity index 85% rename from examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 rename to examples/snap/log.27Nov18.snap.Mo_Chen.g++.4 index c25f1f5530856ab7dc5492526aa168c9dafd6fad..a8c3d6858c7d7fc56860fa6073dbcbf3a188fda3 100644 --- a/examples/snap/log.20Apr18.snap.Mo_Chen.g++.4 +++ b/examples/snap/log.27Nov18.snap.Mo_Chen.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.64 12.64 12.64) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000277281 secs + Time spent = 0.000289917 secs mass 1 183.84 @@ -95,20 +94,20 @@ Step Temp E_pair E_mol TotEng Press 80 83.449257 -22.378201 0 -22.367499 10047.619 90 58.862643 -22.375048 0 -22.367498 11012.233 100 42.41931 -22.372939 0 -22.367498 11740.641 -Loop time of 1.91636 on 4 procs for 100 steps with 128 atoms +Loop time of 2.15419 on 4 procs for 100 steps with 128 atoms -Performance: 2.254 ns/day, 10.646 hours/ns, 52.182 timesteps/s -97.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 2.005 ns/day, 11.968 hours/ns, 46.421 timesteps/s +92.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.8147 | 1.8411 | 1.8875 | 2.1 | 96.07 +Pair | 1.7677 | 1.9028 | 1.9897 | 6.2 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.022276 | 0.069629 | 0.095057 | 10.7 | 3.63 -Output | 0.00032496 | 0.00065821 | 0.0016179 | 0.0 | 0.03 -Modify | 0.00019503 | 0.00020915 | 0.00023341 | 0.0 | 0.01 -Other | | 0.00481 | | | 0.25 +Comm | 0.15367 | 0.24295 | 0.38029 | 17.6 | 11.28 +Output | 0.00034404 | 0.0012512 | 0.0017219 | 1.6 | 0.06 +Modify | 0.00018859 | 0.00021273 | 0.00023699 | 0.0 | 0.01 +Other | | 0.007011 | | | 0.33 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -124,4 +123,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:01 +Total wall time: 0:00:02 diff --git a/examples/snap/log.20Apr18.snap.Ta06A.g++.1 b/examples/snap/log.27Nov18.snap.Ta06A.g++.1 similarity index 86% rename from examples/snap/log.20Apr18.snap.Ta06A.g++.1 rename to examples/snap/log.27Nov18.snap.Ta06A.g++.1 index d2296852a051bc6d12c58924a802357574a47d6e..76cdc8641a08f77edb25a5f5b4cd25e89f04d572 100644 --- a/examples/snap/log.20Apr18.snap.Ta06A.g++.1 +++ b/examples/snap/log.27Nov18.snap.Ta06A.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000328064 secs + Time spent = 0.000350714 secs mass 1 180.88 @@ -117,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press 80 124.04276 -11.829003 0 -11.813094 1537.703 90 97.37622 -11.825582 0 -11.813094 1734.9662 100 75.007873 -11.822714 0 -11.813094 1930.8005 -Loop time of 2.53266 on 1 procs for 100 steps with 128 atoms +Loop time of 5.03244 on 1 procs for 100 steps with 128 atoms -Performance: 1.706 ns/day, 14.070 hours/ns, 39.484 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.858 ns/day, 27.958 hours/ns, 19.871 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.5313 | 2.5313 | 2.5313 | 0.0 | 99.95 +Pair | 5.0308 | 5.0308 | 5.0308 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.02 -Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 -Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 -Other | | 0.0003583 | | | 0.01 +Comm | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.01 +Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 +Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 +Other | | 0.0004299 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -146,4 +145,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:05 diff --git a/examples/snap/log.20Apr18.snap.Ta06A.g++.4 b/examples/snap/log.27Nov18.snap.Ta06A.g++.4 similarity index 87% rename from examples/snap/log.20Apr18.snap.Ta06A.g++.4 rename to examples/snap/log.27Nov18.snap.Ta06A.g++.4 index 4d26481d5de2ccb00bbc364d70af786f458ec2e2..4cc5b82c9ba4f20da88a3980675b51a6b63bc47f 100644 --- a/examples/snap/log.20Apr18.snap.Ta06A.g++.4 +++ b/examples/snap/log.27Nov18.snap.Ta06A.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (13.264 13.264 13.264) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000288486 secs + Time spent = 0.000299692 secs mass 1 180.88 @@ -117,20 +116,20 @@ Step Temp E_pair E_mol TotEng Press 80 121.80051 -11.828715 0 -11.813094 1627.6911 90 95.262635 -11.825311 0 -11.813094 1812.9327 100 73.194645 -11.822481 0 -11.813094 1995.2199 -Loop time of 1.3621 on 4 procs for 100 steps with 128 atoms +Loop time of 1.4959 on 4 procs for 100 steps with 128 atoms -Performance: 3.172 ns/day, 7.567 hours/ns, 73.416 timesteps/s -98.7% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 2.888 ns/day, 8.311 hours/ns, 66.850 timesteps/s +94.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 1.2867 | 1.309 | 1.35 | 2.1 | 96.10 +Pair | 1.2973 | 1.3263 | 1.3444 | 1.6 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0096083 | 0.050652 | 0.072999 | 10.9 | 3.72 -Output | 0.00031447 | 0.00060236 | 0.0014303 | 0.0 | 0.04 -Modify | 0.00014234 | 0.00016212 | 0.00018811 | 0.0 | 0.01 -Other | | 0.001728 | | | 0.13 +Comm | 0.14155 | 0.16475 | 0.19518 | 5.0 | 11.01 +Output | 0.00055361 | 0.0006234 | 0.00078511 | 0.0 | 0.04 +Modify | 0.00016427 | 0.00020635 | 0.00032949 | 0.0 | 0.01 +Other | | 0.004009 | | | 0.27 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/snap/log.20Apr18.snap.W.2940.g++.1 b/examples/snap/log.27Nov18.snap.W.2940.g++.1 similarity index 87% rename from examples/snap/log.20Apr18.snap.W.2940.g++.1 rename to examples/snap/log.27Nov18.snap.W.2940.g++.1 index 19b2bfb40d88b1fd6dd62ab892dba1f463a48b03..d2c540c70995a33bb665a79bd57baba30274d522 100644 --- a/examples/snap/log.20Apr18.snap.W.2940.g++.1 +++ b/examples/snap/log.27Nov18.snap.W.2940.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000190258 secs + Time spent = 0.000316143 secs mass 1 183.84 @@ -116,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press 80 58.605244 -10.997364 0 -10.989848 11289.914 90 39.754503 -10.994946 0 -10.989848 11824.945 100 32.524085 -10.994019 0 -10.989848 11932.118 -Loop time of 9.69738 on 1 procs for 100 steps with 128 atoms +Loop time of 18.7678 on 1 procs for 100 steps with 128 atoms -Performance: 0.445 ns/day, 53.874 hours/ns, 10.312 timesteps/s +Performance: 0.230 ns/day, 104.265 hours/ns, 5.328 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 9.6961 | 9.6961 | 9.6961 | 0.0 | 99.99 +Pair | 18.766 | 18.766 | 18.766 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 -Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 -Modify | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 -Other | | 0.0003347 | | | 0.00 +Comm | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.00 +Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 +Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 +Other | | 0.0005233 | | | 0.00 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -145,4 +144,4 @@ Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:18 diff --git a/examples/snap/log.20Apr18.snap.W.2940.g++.4 b/examples/snap/log.27Nov18.snap.W.2940.g++.4 similarity index 87% rename from examples/snap/log.20Apr18.snap.W.2940.g++.4 rename to examples/snap/log.27Nov18.snap.W.2940.g++.4 index dfa63fc6ea208d4552b8533a1a32fd73bc88d4fe..cdd063de2802205102d174f102e804beb3b8a190 100644 --- a/examples/snap/log.20Apr18.snap.W.2940.g++.4 +++ b/examples/snap/log.27Nov18.snap.W.2940.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000309944 secs + Time spent = 0.000297546 secs mass 1 183.84 @@ -116,20 +115,20 @@ Step Temp E_pair E_mol TotEng Press 80 56.127265 -10.997046 0 -10.989848 11551.687 90 38.025013 -10.994724 0 -10.989847 12069.936 100 31.768127 -10.993922 0 -10.989847 12145.648 -Loop time of 5.15615 on 4 procs for 100 steps with 128 atoms +Loop time of 5.38055 on 4 procs for 100 steps with 128 atoms -Performance: 0.838 ns/day, 28.645 hours/ns, 19.394 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.803 ns/day, 29.892 hours/ns, 18.585 timesteps/s +96.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 5.0497 | 5.0762 | 5.092 | 0.8 | 98.45 +Pair | 4.8254 | 5.0245 | 5.2817 | 7.7 | 93.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.060802 | 0.07661 | 0.10305 | 6.1 | 1.49 -Output | 0.00040722 | 0.00078458 | 0.0018959 | 0.0 | 0.02 -Modify | 0.0002389 | 0.00024962 | 0.00027442 | 0.0 | 0.00 -Other | | 0.002315 | | | 0.04 +Comm | 0.093845 | 0.34915 | 0.5466 | 29.1 | 6.49 +Output | 0.00032616 | 0.0011846 | 0.0037167 | 4.2 | 0.02 +Modify | 0.00022507 | 0.00025326 | 0.0002687 | 0.0 | 0.00 +Other | | 0.005432 | | | 0.10 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 b/examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.1 similarity index 87% rename from examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 rename to examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.1 index 3f40936308b21d4e3d0ed1e8e83145c5cfd9d0f7..7d49043aa0e2366a758feb8ae52d0fe269f25ae3 100644 --- a/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.1 +++ b/examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000431538 secs + Time spent = 0.000426054 secs mass 1 183.84 mass 2 4.0026 @@ -75,11 +74,11 @@ SNAP keyword quadraticflag 0 pair_coeff 2 2 table 1 He_He_JW2013.table HeHe Reading potential file He_He_JW2013.table with DATE: 2017-02-20 WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:481) + Should only be flagged at inflection points (src/pair_table.cpp:481) pair_coeff 1 2 table 2 W_He_JW2013.table WHe Reading potential file W_He_JW2013.table with DATE: 2017-02-20 WARNING: 3 of 325 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:481) + Should only be flagged at inflection points (src/pair_table.cpp:481) #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here #This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here. @@ -151,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press 80 85.903126 -10.410645 0 -10.399628 857.74986 90 65.223651 -10.407993 0 -10.399628 1494.2746 100 59.833542 -10.407302 0 -10.399628 1938.9164 -Loop time of 8.902 on 1 procs for 100 steps with 128 atoms +Loop time of 17.6435 on 1 procs for 100 steps with 128 atoms -Performance: 0.485 ns/day, 49.456 hours/ns, 11.233 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.245 ns/day, 98.019 hours/ns, 5.668 timesteps/s +98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 8.9002 | 8.9002 | 8.9002 | 0.0 | 99.98 -Neigh | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 -Comm | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.01 -Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 -Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 -Other | | 0.0003953 | | | 0.00 +Pair | 17.641 | 17.641 | 17.641 | 0.0 | 99.99 +Neigh | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.00 +Comm | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.00 +Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 +Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 +Other | | 0.0005448 | | | 0.00 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -180,4 +179,4 @@ Ave neighs/atom = 53.5156 Neighbor list builds = 1 Dangerous builds = 0 -Total wall time: 0:00:09 +Total wall time: 0:00:17 diff --git a/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 b/examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.4 similarity index 88% rename from examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 rename to examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.4 index 4ec85a63d014085449367848dbfd2c6f787a41e4..05db7102666edcc76b461e240ed1fa4206c20857 100644 --- a/examples/snap/log.20Apr18.snap.hybrid.WSNAP.HePair.g++.4 +++ b/examples/snap/log.27Nov18.snap.hybrid.WSNAP.HePair.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) +LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # Demonstrate SNAP Ta potential @@ -33,7 +32,7 @@ Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 128 atoms - Time spent = 0.000274658 secs + Time spent = 0.000303984 secs mass 1 183.84 mass 2 4.0026 @@ -75,11 +74,11 @@ SNAP keyword quadraticflag 0 pair_coeff 2 2 table 1 He_He_JW2013.table HeHe Reading potential file He_He_JW2013.table with DATE: 2017-02-20 WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:481) + Should only be flagged at inflection points (src/pair_table.cpp:481) pair_coeff 1 2 table 2 W_He_JW2013.table WHe Reading potential file W_He_JW2013.table with DATE: 2017-02-20 WARNING: 3 of 325 force values in table are inconsistent with -dE/dr. - Should only be flagged at inflection points (../pair_table.cpp:481) + Should only be flagged at inflection points (src/pair_table.cpp:481) #Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here #This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here. @@ -151,20 +150,20 @@ Step Temp E_pair E_mol TotEng Press 80 79.985938 -10.409886 0 -10.399628 2392.1106 90 62.568933 -10.407652 0 -10.399628 3141.7027 100 56.697933 -10.406899 0 -10.399628 3583.9538 -Loop time of 4.82103 on 4 procs for 100 steps with 128 atoms +Loop time of 4.7853 on 4 procs for 100 steps with 128 atoms -Performance: 0.896 ns/day, 26.783 hours/ns, 20.742 timesteps/s -99.0% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 0.903 ns/day, 26.585 hours/ns, 20.897 timesteps/s +97.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 4.4837 | 4.6734 | 4.7605 | 5.2 | 96.94 +Pair | 4.394 | 4.5813 | 4.7463 | 5.9 | 95.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.057389 | 0.14453 | 0.33421 | 29.4 | 3.00 -Output | 0.00038719 | 0.00073916 | 0.0017841 | 0.0 | 0.02 -Modify | 0.00018716 | 0.00022203 | 0.00026417 | 0.0 | 0.00 -Other | | 0.002119 | | | 0.04 +Comm | 0.035261 | 0.19515 | 0.38629 | 28.5 | 4.08 +Output | 0.00031662 | 0.00060844 | 0.0014563 | 0.0 | 0.01 +Modify | 0.00018692 | 0.0001924 | 0.00020123 | 0.0 | 0.00 +Other | | 0.008012 | | | 0.17 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/srd/log.5Oct16.srd.mixture.g++.1 b/examples/srd/log.27Nov18.srd.mixture.g++.1 similarity index 85% rename from examples/srd/log.5Oct16.srd.mixture.g++.1 rename to examples/srd/log.27Nov18.srd.mixture.g++.1 index d7c9fe5bab549771b2ca826aa184f6ad2f30049f..6207a7948e3f064725af55751b1024ea3d0b4b74 100644 --- a/examples/srd/log.5Oct16.srd.mixture.g++.1 +++ b/examples/srd/log.27Nov18.srd.mixture.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d SRD test: big + small particles units lj @@ -16,6 +17,7 @@ Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) 1 by 1 by 1 MPI processor grid create_atoms 1 region box Created 100 atoms + Time spent = 0.000496387 secs set type 1 mass 1.0 100 settings made for mass set type 1 diameter 1.0 @@ -40,30 +42,35 @@ fix 2 all enforce2d run 1000 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 2 -Memory usage per processor = 3.60175 Mbytes + binsize = 1.4, bins = 12 12 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.173 | 4.173 | 4.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -0.54272 0 0.88288 -0.041088 1000 1.8791467 -0.97185784 0 0.8884974 0.61487656 -Loop time of 0.0151019 on 1 procs for 1000 steps with 100 atoms +Loop time of 0.0159547 on 1 procs for 1000 steps with 100 atoms -Performance: 28605653.879 tau/day, 66216.791 timesteps/s -105.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 27076604.970 tau/day, 62677.326 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0079689 | 0.0079689 | 0.0079689 | 0.0 | 52.77 -Neigh | 0.0030537 | 0.0030537 | 0.0030537 | 0.0 | 20.22 -Comm | 0.001416 | 0.001416 | 0.001416 | 0.0 | 9.38 -Output | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04 -Modify | 0.001749 | 0.001749 | 0.001749 | 0.0 | 11.58 -Other | | 0.0009084 | | | 6.01 +Pair | 0.0072021 | 0.0072021 | 0.0072021 | 0.0 | 45.14 +Neigh | 0.0030136 | 0.0030136 | 0.0030136 | 0.0 | 18.89 +Comm | 0.0022571 | 0.0022571 | 0.0022571 | 0.0 | 14.15 +Output | 9.5367e-06 | 9.5367e-06 | 9.5367e-06 | 0.0 | 0.06 +Modify | 0.0021653 | 0.0021653 | 0.0021653 | 0.0 | 13.57 +Other | | 0.001307 | | | 8.19 Nlocal: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -89,6 +96,7 @@ lattice sq 85.0 Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 create_atoms 2 region plane Created 21316 atoms + Time spent = 0.0168567 secs set type 2 mass 0.01 21316 settings made for mass set type 2 diameter 0.0 @@ -109,13 +117,23 @@ pair_coeff 1 2 0.0 1.0 0.5 delete_atoms overlap 0.5 small big Neighbor list info ... - 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 2 -WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278) + binsize = 1.4, bins = 12 12 2 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:305) Deleted 6700 atoms, new total = 14716 # SRD run @@ -151,7 +169,7 @@ variable ebig equal etotal*atoms/count(big) thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] thermo_modify temp tbig -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) thermo 100 #dump 1 all atom 250 dump.srd.mixture @@ -173,18 +191,23 @@ SRD info: SRD per actual grid cell = 4.86648 SRD viscosity = 0.463448 big/SRD mass density ratio = 2.12808 -WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2884) +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2888) # of rescaled SRD velocities = 0 ave/max small velocity = 13.2944 24.262 ave/max big velocity = 1.69284 5.10989 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 2 -Memory usage per processor = 14.7783 Mbytes + binsize = 1.4, bins = 12 12 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.84 | 15.84 | 15.84 Mbytes Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487656 0 0 0 0 0 0 0 0 0 100 1.1596877 3969 0.00179671 -0.88368701 0.26440385 0.85824547 7578 83 83 0 14 12996 3000 1.0041859 0 @@ -237,20 +260,20 @@ Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] 4800 1.2169028 3969 0.0010831546 -1.0453368 0.15939704 0.42728069 7444 80 80 0 1560 12996 2997 1.0300677 0 4900 0.90968786 3969 -0.0010022199 -1.0480777 -0.14748667 0.37681568 7563 88 88 0 1592 12996 2997 1.0257714 0 5000 1.0856525 3969 0.0001301746 -1.0556395 0.019156494 0.55496941 7439 78 78 0 1633 12996 3008 1.0343075 0 -Loop time of 2.9124 on 1 procs for 5000 steps with 14716 atoms +Loop time of 3.59613 on 1 procs for 5000 steps with 14716 atoms -Performance: 148331.176 tau/day, 1716.796 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 120129.150 tau/day, 1390.384 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.041905 | 0.041905 | 0.041905 | 0.0 | 1.44 -Neigh | 0.0063758 | 0.0063758 | 0.0063758 | 0.0 | 0.22 -Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 0.94 -Output | 0.0026662 | 0.0026662 | 0.0026662 | 0.0 | 0.09 -Modify | 2.7808 | 2.7808 | 2.7808 | 0.0 | 95.48 -Other | | 0.0532 | | | 1.83 +Pair | 0.043031 | 0.043031 | 0.043031 | 0.0 | 1.20 +Neigh | 0.0068874 | 0.0068874 | 0.0068874 | 0.0 | 0.19 +Comm | 0.035111 | 0.035111 | 0.035111 | 0.0 | 0.98 +Output | 0.0043986 | 0.0043986 | 0.0043986 | 0.0 | 0.12 +Modify | 3.46 | 3.46 | 3.46 | 0.0 | 96.22 +Other | | 0.04668 | | | 1.30 Nlocal: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -266,4 +289,4 @@ Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:03 +Total wall time: 0:00:04 diff --git a/examples/srd/log.27Nov18.srd.mixture.g++.4 b/examples/srd/log.27Nov18.srd.mixture.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..835de98274fdcc2680f74a229987771c16f2b9af --- /dev/null +++ b/examples/srd/log.27Nov18.srd.mixture.g++.4 @@ -0,0 +1,292 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 2d SRD test: big + small particles + +units lj +atom_style sphere +atom_modify first big +dimension 2 + +# create big particles with sigma 1.0 + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region box block 0 10 0 10 -0.5 0.5 +create_box 2 box +Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) + 2 by 2 by 1 MPI processor grid +create_atoms 1 region box +Created 100 atoms + Time spent = 0.000455379 secs +set type 1 mass 1.0 + 100 settings made for mass +set type 1 diameter 1.0 + 100 settings made for diameter + +group big type 1 +100 atoms in group big +velocity big create 1.44 87287 loop geom + +# equilibrate big particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 big nve +fix 2 all enforce2d + +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.171 | 4.171 | 4.171 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1.44 -0.54272 0 0.88288 -0.041088 + 1000 1.8791467 -0.97185784 0 0.8884974 0.61487657 +Loop time of 0.0164104 on 4 procs for 1000 steps with 100 atoms + +Performance: 26324848.583 tau/day, 60937.149 timesteps/s +94.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0017555 | 0.0019422 | 0.0022526 | 0.4 | 11.84 +Neigh | 0.00085735 | 0.00090593 | 0.00096583 | 0.0 | 5.52 +Comm | 0.0088477 | 0.0094896 | 0.0098495 | 0.4 | 57.83 +Output | 2.1935e-05 | 2.3127e-05 | 2.6226e-05 | 0.0 | 0.14 +Modify | 0.00074744 | 0.00088817 | 0.0012014 | 0.0 | 5.41 +Other | | 0.003161 | | | 19.26 + +Nlocal: 25 ave 26 max 23 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 47 ave 48 max 46 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 114.75 ave 124 max 100 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 459 +Ave neighs/atom = 4.59 +Neighbor list builds = 129 +Dangerous builds = 0 + +unfix 1 +unfix 2 + +# add small particles as hi density lattice + +lattice sq 0.4 +Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 +region plane block 0 10 0 10 -0.001 0.001 +lattice sq 85.0 +Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 +create_atoms 2 region plane +Created 21316 atoms + Time spent = 0.00417233 secs +set type 2 mass 0.01 + 21316 settings made for mass +set type 2 diameter 0.0 + 21316 settings made for diameter + +group small type 2 +21316 atoms in group small + +velocity small create 1.0 593849 loop geom + +# delete overlaps +# must set 1-2 cutoff to non-zero value + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.5 + +delete_atoms overlap 0.5 small big +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 2 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) command delete_atoms, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/2d + bin: standard + (2) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +WARNING: Delete_atoms cutoff > minimum neighbor cutoff (src/delete_atoms.cpp:305) +Deleted 6700 atoms, new total = 14716 + +# SRD run + +reset_timestep 0 + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +comm_modify mode multi group big vel yes +neigh_modify include big + +# no pairwise interactions with small particles + +pair_style lj/cut 2.5 +pair_coeff 1 1 1.0 1.0 +pair_coeff 2 2 0.0 1.0 0.0 +pair_coeff 1 2 0.0 1.0 0.0 + +# use fix SRD to push small particles out from inside big ones + +timestep 0.001 + +fix 1 big nve +fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip +fix 3 all enforce2d + +# diagnostics + +compute tbig big temp +variable pebig equal pe*atoms/count(big) +variable ebig equal etotal*atoms/count(big) +thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] + +thermo_modify temp tbig +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) +thermo 100 + +#dump 1 all atom 250 dump.srd.mixture + +#dump 2 all image 250 image.*.jpg type type zoom 1.6 +#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2 + +#dump 3 all movie 250 movie.mpg type type zoom 1.6 +#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2 + +run 5000 +SRD info: + SRD/big particles = 14616 100 + big particle diameter max/min = 0.88 0.88 + SRD temperature & lamda = 1 0.2 + SRD max distance & max velocity = 0.8 40 + SRD grid counts: 63 63 1 + SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 + SRD per actual grid cell = 4.86648 + SRD viscosity = 0.463448 + big/SRD mass density ratio = 2.12808 +WARNING: Fix srd grid size > 1/4 of big particle diameter (src/SRD/fix_srd.cpp:2888) + # of rescaled SRD velocities = 0 + ave/max small velocity = 13.2944 24.262 + ave/max big velocity = 1.69284 5.10989 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 12 12 2 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/2d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.921 | 5.925 | 5.93 Mbytes +Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] + 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0 + 100 1.4044369 3969 0.0030633093 -0.93959598 0.4507966 0.78900119 7464 99 99 0 17 22500 3005 1.028131 0 + 200 1.1569383 3969 0.0010543995 -0.99020352 0.15516543 0.50132981 7393 82 82 0 43 22500 2996 1.014347 0 + 300 0.97802835 3969 -0.00019991154 -0.99766705 -0.029418982 0.35789515 7411 90 90 0 84 22500 3001 1.0213725 0 + 400 1.0992982 3969 0.00055034756 -1.007316 0.080989146 0.35177983 7443 78 78 0 107 22500 2993 1.0451641 0 + 500 1.0436705 3969 -7.4779704e-05 -1.0442384 -0.011004581 0.15132448 7504 94 94 0 141 22500 3007 1.0236992 0 + 600 1.0216461 3969 -0.00032426678 -1.0591487 -0.047719099 0.2200765 7508 111 111 0 179 22500 3007 1.0304838 0 + 700 1.1491339 3969 0.0012328743 -0.95621278 0.18142978 0.80670059 7448 95 95 0 201 22500 2978 1.0099113 0 + 800 1.0332166 3969 -0.00040684239 -1.0827554 -0.059870926 0.35939225 7453 113 113 0 235 22500 3024 1.0141565 0 + 900 1.0652211 3969 -6.1337025e-06 -1.0554715 -0.00090263566 0.51460169 7447 97 97 0 259 22500 2982 1.0192735 0 + 1000 0.92834993 3969 -0.00067681883 -1.0186671 -0.09960066 0.738738 7328 78 78 0 286 22500 2999 1.023841 0 + 1100 1.0386338 3969 -0.00018904027 -1.0560666 -0.027819166 0.57129719 7449 96 96 0 325 22500 3012 1.0373885 0 + 1200 0.92218024 3969 -0.00077989365 -1.0277276 -0.11476915 0.48613467 7507 100 100 0 355 22500 3003 1.0254889 0 + 1300 1.1835318 3969 0.00096836748 -1.0291915 0.14250496 0.62935386 7439 92 92 0 384 22500 2993 1.0289037 0 + 1400 1.0895805 3969 0.00022072203 -1.0462033 0.032481455 0.49130771 7492 80 80 0 426 22500 3005 1.0083895 0 + 1500 1.0713283 3969 0.00042008247 -0.99879571 0.061819337 0.63979877 7498 87 87 0 457 22500 3000 1.0009934 0 + 1600 0.97815063 3969 -0.0005425653 -1.048213 -0.079843909 0.3604669 7533 105 105 0 492 22500 3004 1.0375508 0 + 1700 1.1626991 3969 0.00048969595 -1.0790084 0.072063656 0.36261544 7493 87 87 0 519 22500 3014 1.0151507 0 + 1800 0.91077627 3969 -0.0012059339 -1.0791337 -0.17746523 0.14204134 7553 77 77 0 554 22500 3001 1.0393648 0 + 1900 1.0736324 3969 0.00048053532 -0.99218049 0.070715578 0.56468307 7660 96 96 0 579 22500 2990 1.0071005 0 + 2000 1.0529119 3969 -0.00019827686 -1.0715612 -0.029178422 0.28111275 7561 93 93 0 630 22500 3020 1.0201426 0 + 2100 0.9995282 3969 -0.00066769217 -1.0877905 -0.09825758 0.22578496 7488 83 83 0 671 22500 2993 1.0246877 0 + 2200 1.1492521 3969 0.00093648659 -0.99994625 0.13781337 0.66214341 7481 97 97 0 699 22500 2999 1.0420787 0 + 2300 1.174939 3969 0.00098605988 -1.0180811 0.14510857 0.57783443 7414 83 83 0 723 22500 2989 1.004816 0 + 2400 1.1382223 3969 0.00050867975 -1.0519828 0.074857312 0.41119597 7601 77 77 0 754 22500 2996 1.007891 0 + 2500 0.96793374 3969 -0.00075093709 -1.0687623 -0.1105079 0.12887172 7444 88 88 0 789 22500 2984 1.0268818 0 + 2600 1.0064799 3969 -0.00023588466 -1.0311279 -0.034712786 0.38564304 7483 83 83 0 831 22500 3047 1.0199727 0 + 2700 1.1198694 3969 0.00019125912 -1.080525 0.028145692 0.35649192 7372 72 72 0 863 22500 2991 0.99989809 0 + 2800 1.130996 3969 0.00083301498 -0.99709952 0.12258648 0.76321666 7293 95 95 0 895 22500 2997 1.0077098 0 + 2900 1.069281 3969 0.00033771134 -1.0088906 0.049697601 0.60669604 7485 86 86 0 929 22500 3004 1.0105564 0 + 3000 1.0864905 3969 5.9065123e-05 -1.0669336 0.0086920235 0.2448914 7367 88 88 0 965 22500 3018 1.0256143 0 + 3100 1.2930036 3969 0.0016599457 -1.035796 0.24427761 0.4417485 7502 103 103 0 1002 22500 2996 1.0207648 0 + 3200 0.99779215 3969 0.00017970488 -0.96136886 0.02644537 0.48688189 7463 89 89 0 1040 22500 2975 1.0226074 0 + 3300 1.1649719 3969 0.00083129956 -1.0309882 0.12233404 0.32895722 7504 92 92 0 1072 22500 2984 1.016696 0 + 3400 1.1428122 3969 0.00094373594 -0.99250387 0.13888018 0.62272115 7519 103 103 0 1092 22500 3005 1.0177259 0 + 3500 1.1207278 3969 0.00052216214 -1.0326791 0.076841381 0.51325294 7456 71 71 0 1127 22500 2986 1.0290334 0 + 3600 0.97869243 3969 -0.00058219044 -1.0545807 -0.085675146 0.44258567 7321 72 72 0 1164 22500 2976 1.031506 0 + 3700 1.0853936 3969 -4.3134698e-06 -1.0751745 -0.00063477022 0.37380213 7444 80 80 0 1194 22500 2985 1.0445746 0 + 3800 1.0351364 3969 -0.00012682002 -1.0434479 -0.018662834 0.42474168 7503 76 76 0 1226 22500 2986 1.0260769 0 + 3900 0.96833719 3969 -0.00039514299 -1.0168031 -0.058149242 0.42237112 7423 79 79 0 1276 22500 3014 1.0160914 0 + 4000 1.0465724 3969 0.00016394266 -1.0119808 0.024125802 0.46524856 7502 97 97 0 1299 22500 2984 1.0159361 0 + 4100 1.2417361 3969 0.0011421943 -1.0612334 0.16808531 0.39684717 7633 83 83 0 1328 22500 3015 1.0264492 0 + 4200 1.0974708 3969 0.00053755453 -1.0073895 0.079106524 0.52996179 7347 86 86 0 1363 22500 3020 1.0215105 0 + 4300 1.1082592 3969 0.00034118461 -1.0469679 0.050208728 0.40630088 7470 94 94 0 1400 22500 3012 1.0278618 0 + 4400 1.0021274 3969 -0.00027032597 -1.0318873 -0.039781169 0.50493986 7643 77 77 0 1434 22500 3006 1.0236688 0 + 4500 0.97643527 3969 -0.00024256014 -1.0023661 -0.03569515 0.55193268 7488 75 75 0 1476 22500 2998 1.0281645 0 + 4600 1.0333058 3969 -9.5227766e-05 -1.0369865 -0.014013718 0.37752045 7455 86 86 0 1507 22500 3003 1.0419695 0 + 4700 1.1320717 3969 0.00069912511 -1.0178677 0.10288325 0.42203645 7594 80 80 0 1531 22500 2989 1.0343185 0 + 4800 1.1326193 3969 0.0010771417 -0.96278098 0.15851217 0.59591984 7504 101 101 0 1560 22500 2998 1.0182951 0 + 4900 1.1174294 3969 0.00044360443 -1.0409743 0.065280828 0.30043772 7611 96 96 0 1590 22500 2996 1.0255445 0 + 5000 0.93845577 3969 -0.00055722 -1.0110717 -0.082000495 0.41966034 7582 83 83 0 1632 22500 2990 1.0290121 0 +Loop time of 1.15581 on 4 procs for 5000 steps with 14716 atoms + +Performance: 373763.989 tau/day, 4325.972 timesteps/s +95.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.0088997 | 0.011787 | 0.01474 | 1.9 | 1.02 +Neigh | 0.00226 | 0.0025237 | 0.002775 | 0.4 | 0.22 +Comm | 0.077973 | 0.084049 | 0.088172 | 1.3 | 7.27 +Output | 0.0065994 | 0.007837 | 0.011406 | 2.3 | 0.68 +Modify | 0.99157 | 0.99959 | 1.0146 | 0.9 | 86.48 +Other | | 0.05002 | | | 4.33 + +Nlocal: 3679 ave 3871 max 3455 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 46.5 ave 49 max 43 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 118.25 ave 151 max 84 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 473 +Ave neighs/atom = 0.0321419 +Neighbor list builds = 250 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/srd/log.5Oct16.srd.pure.g++.1 b/examples/srd/log.27Nov18.srd.pure.g++.1 similarity index 90% rename from examples/srd/log.5Oct16.srd.pure.g++.1 rename to examples/srd/log.27Nov18.srd.pure.g++.1 index f840d923c854b9e027528d74aa9cde462015aee5..d0f53429e5650398d1685a8e4f9b7200216cb7ad 100644 --- a/examples/srd/log.5Oct16.srd.pure.g++.1 +++ b/examples/srd/log.27Nov18.srd.pure.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d SRD only test units lj @@ -24,6 +25,7 @@ lattice sq 85.0 Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 create_atoms 1 region plane Created 21316 atoms + Time spent = 0.0160828 secs group empty type 2 0 atoms in group empty @@ -71,14 +73,7 @@ SRD info: big/SRD mass density ratio = 0 # of rescaled SRD velocities = 0 ave/max all velocity = 13.2735 24.2873 -Neighbor list info ... - 0 neighbor list requests - update every 1 steps, delay 1 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 15.8114 -> bins = 1 1 1 -Memory usage per processor = 5.16355 Mbytes +Per MPI rank memory allocation (min/avg/max) = 5.038 | 5.038 | 5.038 Mbytes Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6] 0 1 0 0.99995309 85.26 0 0 0 100 0.97820615 3969 0.97816026 83.401857 0 0 0 @@ -131,20 +126,20 @@ Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6] 4800 0.75446697 3969 0.75443157 64.325854 0 0 0 4900 0.75276753 3969 0.75273221 64.180959 0 0 0 5000 0.75113693 3969 0.75110169 64.041935 0 0 0 -Loop time of 8.07858 on 1 procs for 5000 steps with 21316 atoms +Loop time of 7.57583 on 1 procs for 5000 steps with 21316 atoms -Performance: 1069494.899 tau/day, 618.921 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 1140469.459 tau/day, 659.994 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.01 -Comm | 0.38133 | 0.38133 | 0.38133 | 0.0 | 4.72 -Output | 0.0034697 | 0.0034697 | 0.0034697 | 0.0 | 0.04 -Modify | 6.265 | 6.265 | 6.265 | 0.0 | 77.55 -Other | | 1.428 | | | 17.68 +Neigh | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.01 +Comm | 0.49229 | 0.49229 | 0.49229 | 0.0 | 6.50 +Output | 0.004915 | 0.004915 | 0.004915 | 0.0 | 0.06 +Modify | 5.9494 | 5.9494 | 5.9494 | 0.0 | 78.53 +Other | | 1.128 | | | 14.89 Nlocal: 21316 ave 21316 max 21316 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -160,4 +155,4 @@ Dangerous builds not checked Please see the log.cite file for references relevant to this simulation -Total wall time: 0:00:08 +Total wall time: 0:00:07 diff --git a/examples/srd/log.5Oct16.srd.pure.g++.4 b/examples/srd/log.27Nov18.srd.pure.g++.4 similarity index 90% rename from examples/srd/log.5Oct16.srd.pure.g++.4 rename to examples/srd/log.27Nov18.srd.pure.g++.4 index 3cce60cb2553f6eb257fd5083b1a1ec2d5aef5ef..82aea9a2f264b7a6ef5a454c907075c09e5e98a5 100644 --- a/examples/srd/log.5Oct16.srd.pure.g++.4 +++ b/examples/srd/log.27Nov18.srd.pure.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # 2d SRD only test units lj @@ -24,6 +25,7 @@ lattice sq 85.0 Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 create_atoms 1 region plane Created 21316 atoms + Time spent = 0.00763822 secs group empty type 2 0 atoms in group empty @@ -71,14 +73,7 @@ SRD info: big/SRD mass density ratio = 0 # of rescaled SRD velocities = 0 ave/max all velocity = 13.2735 24.2873 -Neighbor list info ... - 0 neighbor list requests - update every 1 steps, delay 1 steps, check no - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 0 - ghost atom cutoff = 0 - binsize = 15.8114 -> bins = 1 1 1 -Memory usage per processor = 2.29814 Mbytes +Per MPI rank memory allocation (min/avg/max) = 2.236 | 2.241 | 2.246 Mbytes Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6] 0 1 0 0.99995309 85.26 0 0 0 100 0.97718565 3969 0.97713981 83.314849 0 0 0 @@ -131,20 +126,20 @@ Step Temp f_1[7] TotEng Press f_1[3] f_1[4] f_1[6] 4800 0.75699084 3969 0.75695533 64.541039 0 0 0 4900 0.75590428 3969 0.75586882 64.448399 0 0 0 5000 0.75435525 3969 0.75431986 64.316328 0 0 0 -Loop time of 2.01342 on 4 procs for 5000 steps with 21316 atoms +Loop time of 2.63242 on 4 procs for 5000 steps with 21316 atoms -Performance: 4291197.146 tau/day, 2483.332 timesteps/s -99.2% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 3282146.784 tau/day, 1899.391 timesteps/s +90.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0.0011518 | 0.001229 | 0.0013053 | 0.2 | 0.06 -Comm | 0.2563 | 0.27904 | 0.2912 | 2.6 | 13.86 -Output | 0.0022588 | 0.0023048 | 0.0024054 | 0.1 | 0.11 -Modify | 1.3545 | 1.3589 | 1.3629 | 0.3 | 67.49 -Other | | 0.372 | | | 18.48 +Neigh | 0.0010204 | 0.001139 | 0.001276 | 0.3 | 0.04 +Comm | 0.48325 | 0.51859 | 0.56231 | 4.0 | 19.70 +Output | 0.0025201 | 0.0089323 | 0.028138 | 11.7 | 0.34 +Modify | 1.7822 | 1.8025 | 1.8257 | 1.5 | 68.47 +Other | | 0.3013 | | | 11.45 Nlocal: 5329 ave 5410 max 5266 min Histogram: 1 0 0 2 0 0 0 0 0 1 diff --git a/examples/srd/log.5Oct16.srd.mixture.g++.4 b/examples/srd/log.5Oct16.srd.mixture.g++.4 deleted file mode 100644 index 6962f331d5cfc8072e9c8a12482e50ba79e613a3..0000000000000000000000000000000000000000 --- a/examples/srd/log.5Oct16.srd.mixture.g++.4 +++ /dev/null @@ -1,269 +0,0 @@ -LAMMPS (5 Oct 2016) -# 2d SRD test: big + small particles - -units lj -atom_style sphere -atom_modify first big -dimension 2 - -# create big particles with sigma 1.0 - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region box block 0 10 0 10 -0.5 0.5 -create_box 2 box -Created orthogonal box = (0 0 -0.790569) to (15.8114 15.8114 0.790569) - 2 by 2 by 1 MPI processor grid -create_atoms 1 region box -Created 100 atoms -set type 1 mass 1.0 - 100 settings made for mass -set type 1 diameter 1.0 - 100 settings made for diameter - -group big type 1 -100 atoms in group big -velocity big create 1.44 87287 loop geom - -# equilibrate big particles - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 big nve -fix 2 all enforce2d - -run 1000 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 2 -Memory usage per processor = 3.60121 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 1.44 -0.54272 0 0.88288 -0.041088 - 1000 1.8791467 -0.97185784 0 0.8884974 0.61487657 -Loop time of 0.0114341 on 4 procs for 1000 steps with 100 atoms - -Performance: 37781795.071 tau/day, 87457.859 timesteps/s -94.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.001864 | 0.0021054 | 0.0024471 | 0.5 | 18.41 -Neigh | 0.00081182 | 0.00085837 | 0.00093675 | 0.2 | 7.51 -Comm | 0.005461 | 0.0057024 | 0.0059059 | 0.2 | 49.87 -Output | 1.3113e-05 | 1.3828e-05 | 1.5974e-05 | 0.0 | 0.12 -Modify | 0.00065017 | 0.00068271 | 0.00069666 | 0.1 | 5.97 -Other | | 0.002071 | | | 18.12 - -Nlocal: 25 ave 26 max 23 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 47 ave 48 max 46 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 114.75 ave 124 max 100 min -Histogram: 1 0 0 0 0 1 0 0 0 2 - -Total # of neighbors = 459 -Ave neighs/atom = 4.59 -Neighbor list builds = 129 -Dangerous builds = 0 - -unfix 1 -unfix 2 - -# add small particles as hi density lattice - -lattice sq 0.4 -Lattice spacing in x,y,z = 1.58114 1.58114 1.58114 -region plane block 0 10 0 10 -0.001 0.001 -lattice sq 85.0 -Lattice spacing in x,y,z = 0.108465 0.108465 0.108465 -create_atoms 2 region plane -Created 21316 atoms -set type 2 mass 0.01 - 21316 settings made for mass -set type 2 diameter 0.0 - 21316 settings made for diameter - -group small type 2 -21316 atoms in group small - -velocity small create 1.0 593849 loop geom - -# delete overlaps -# must set 1-2 cutoff to non-zero value - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.5 - -delete_atoms overlap 0.5 small big -Neighbor list info ... - 2 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 2 -WARNING: Delete_atoms cutoff > minimum neighbor cutoff (../delete_atoms.cpp:278) -Deleted 6700 atoms, new total = 14716 - -# SRD run - -reset_timestep 0 - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -comm_modify mode multi group big vel yes -neigh_modify include big - -# no pairwise interactions with small particles - -pair_style lj/cut 2.5 -pair_coeff 1 1 1.0 1.0 -pair_coeff 2 2 0.0 1.0 0.0 -pair_coeff 1 2 0.0 1.0 0.0 - -# use fix SRD to push small particles out from inside big ones - -timestep 0.001 - -fix 1 big nve -fix 2 small srd 20 big 1.0 0.25 49894 radius 0.88 search 0.2 collision slip -fix 3 all enforce2d - -# diagnostics - -compute tbig big temp -variable pebig equal pe*atoms/count(big) -variable ebig equal etotal*atoms/count(big) -thermo_style custom step temp f_2[7] etotal v_pebig v_ebig press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] - -thermo_modify temp tbig -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:474) -thermo 100 - -#dump 1 all atom 250 dump.srd.mixture - -#dump 2 all image 250 image.*.jpg type type zoom 1.6 -#dump_modify 2 pad 4 adiam 1 1 adiam 2 0.2 - -#dump 3 all movie 250 movie.mpg type type zoom 1.6 -#dump_modify 3 pad 4 adiam 1 1 adiam 2 0.2 - -run 5000 -SRD info: - SRD/big particles = 14616 100 - big particle diameter max/min = 0.88 0.88 - SRD temperature & lamda = 1 0.2 - SRD max distance & max velocity = 0.8 40 - SRD grid counts: 63 63 1 - SRD grid size: request, actual (xyz) = 0.25, 0.250974 0.250974 1.58114 - SRD per actual grid cell = 4.86648 - SRD viscosity = 0.463448 - big/SRD mass density ratio = 2.12808 -WARNING: Fix srd grid size > 1/4 of big particle diameter (../fix_srd.cpp:2884) - # of rescaled SRD velocities = 0 - ave/max small velocity = 13.2944 24.262 - ave/max big velocity = 1.69284 5.10989 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.8 - ghost atom cutoff = 2.8 - binsize = 1.4 -> bins = 12 12 2 -Memory usage per processor = 5.3246 Mbytes -Step Temp f_2[7] TotEng v_pebig v_ebig Press f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] f_2[6] f_2[8] f_2[9] f_2[10] - 0 1.8791467 0 0.0060376284 -0.97185784 0.8884974 0.61487657 0 0 0 0 0 0 0 0 0 - 100 1.4044369 3969 0.0030633093 -0.93959598 0.4507966 0.78900119 7464 99 99 0 17 22500 3005 1.028131 0 - 200 1.1569383 3969 0.0010543995 -0.99020352 0.15516543 0.50132981 7393 82 82 0 43 22500 2996 1.014347 0 - 300 0.97802835 3969 -0.00019991154 -0.99766705 -0.029418982 0.35789515 7411 90 90 0 84 22500 3001 1.0213725 0 - 400 1.0992982 3969 0.00055034756 -1.007316 0.080989146 0.35177983 7443 78 78 0 107 22500 2993 1.0451641 0 - 500 1.0436705 3969 -7.4779704e-05 -1.0442384 -0.011004581 0.15132448 7504 94 94 0 141 22500 3007 1.0236992 0 - 600 1.0216461 3969 -0.00032426678 -1.0591487 -0.047719099 0.2200765 7508 111 111 0 179 22500 3007 1.0304838 0 - 700 1.1491339 3969 0.0012328743 -0.95621278 0.18142978 0.80670059 7448 95 95 0 201 22500 2978 1.0099113 0 - 800 1.0332166 3969 -0.00040684239 -1.0827554 -0.059870926 0.35939225 7453 113 113 0 235 22500 3024 1.0141565 0 - 900 1.0652211 3969 -6.1337025e-06 -1.0554715 -0.00090263566 0.51460169 7447 97 97 0 259 22500 2982 1.0192735 0 - 1000 0.92834993 3969 -0.00067681883 -1.0186671 -0.09960066 0.738738 7328 78 78 0 286 22500 2999 1.023841 0 - 1100 1.0386338 3969 -0.00018904027 -1.0560666 -0.027819166 0.57129719 7449 96 96 0 325 22500 3012 1.0373885 0 - 1200 0.92218024 3969 -0.00077989365 -1.0277276 -0.11476915 0.48613467 7507 100 100 0 355 22500 3003 1.0254889 0 - 1300 1.1835318 3969 0.00096836748 -1.0291915 0.14250496 0.62935386 7439 92 92 0 384 22500 2993 1.0289037 0 - 1400 1.0895805 3969 0.00022072203 -1.0462033 0.032481455 0.49130771 7492 80 80 0 426 22500 3005 1.0083895 0 - 1500 1.0713283 3969 0.00042008247 -0.99879571 0.061819337 0.63979877 7498 87 87 0 457 22500 3000 1.0009934 0 - 1600 0.97815063 3969 -0.0005425653 -1.048213 -0.079843909 0.3604669 7533 105 105 0 492 22500 3004 1.0375508 0 - 1700 1.1626991 3969 0.00048969594 -1.0790084 0.072063654 0.36261544 7493 87 87 0 519 22500 3014 1.0151507 0 - 1800 0.91077626 3969 -0.001205934 -1.0791337 -0.17746525 0.14204132 7553 77 77 0 554 22500 3001 1.0393648 0 - 1900 1.073632 3969 0.00048053229 -0.99218055 0.070715131 0.56468311 7660 96 96 0 579 22500 2990 1.0071005 0 - 2000 1.0516743 3969 -0.00020689596 -1.0716044 -0.03044681 0.28030578 7561 96 96 0 631 22500 3020 1.0222307 0 - 2100 1.141885 3969 0.00040167415 -1.0713558 0.059110368 0.32604475 7569 69 69 0 662 22500 2968 1.0125404 0 - 2200 1.2228391 3969 0.0010327668 -1.0586288 0.15198196 0.36038619 7572 86 86 0 691 22500 2979 1.0235277 0 - 2300 1.1087892 3969 0.00043721167 -1.0333612 0.06434007 0.39699935 7512 68 68 0 716 22500 3022 1.0515275 0 - 2400 1.0637949 3969 0.00033715078 -1.0035418 0.049615108 0.47092535 7508 82 82 0 742 22500 2997 1.0295291 0 - 2500 1.0345185 3969 0.00023374535 -0.98977538 0.034397966 0.57463578 7514 89 89 0 778 22500 2986 1.0252443 0 - 2600 1.1040438 3969 0.00024293233 -1.0572534 0.035749922 0.38043986 7543 82 82 0 811 22500 2995 1.0181075 0 - 2700 0.96252159 3969 -0.00081483156 -1.072807 -0.11991061 0.2771083 7555 97 97 0 842 22500 2990 1.0125575 0 - 2800 0.98730039 3969 -0.00037330307 -1.0323627 -0.05493528 0.57796755 7359 88 88 0 866 22500 2981 1.0187945 0 - 2900 1.056508 3969 0.0003868833 -0.98900914 0.056933747 0.63280739 7485 84 84 0 906 22500 3009 1.0260952 0 - 3000 0.97367876 3969 -0.0002599408 -1.0021949 -0.038252888 0.66404419 7424 99 99 0 951 22500 2998 1.0143644 0 - 3100 0.97186052 3969 -0.00084858744 -1.08702 -0.12487813 0.33835871 7502 88 88 0 983 22500 3016 1.0292976 0 - 3200 0.97992936 3969 -0.0006672966 -1.0683294 -0.098199368 0.45138198 7326 72 72 0 1026 22500 3005 1.023367 0 - 3300 0.96722828 3969 -0.00034604616 -1.0084802 -0.050924152 0.58525322 7383 70 70 0 1053 22500 2986 1.034213 0 - 3400 1.1202892 3969 0.00043227098 -1.0454733 0.063612998 0.43718189 7364 85 85 0 1087 22500 2995 1.0158362 0 - 3500 0.79750662 3969 -0.0014948003 -1.0095064 -0.21997481 0.41132937 7511 90 90 0 1116 22500 2993 1.0182386 0 - 3600 1.0491778 3969 -0.00010433247 -1.0540396 -0.015353567 0.42315074 7489 95 95 0 1144 22500 2999 1.020922 0 - 3700 0.9610381 3969 -0.00021690291 -0.98334715 -0.031919432 0.55752687 7496 80 80 0 1172 22500 3019 1.0303605 0 - 3800 0.76471906 3969 -0.0017426239 -1.0135164 -0.25644453 0.32180761 7518 89 89 0 1213 22500 3008 1.0419804 0 - 3900 1.086591 3969 0.00018698809 -1.0482079 0.027517167 0.26073092 7462 98 98 0 1246 22500 3005 1.0261112 0 - 4000 0.82619819 3969 -0.0014452395 -1.0306176 -0.21268144 0.14915039 7545 98 98 0 1287 22500 3008 1.0352711 0 - 4100 0.95064219 3969 -0.00053545528 -1.0199334 -0.0787976 0.39089361 7572 85 85 0 1318 22500 3001 1.0372179 0 - 4200 0.90370321 3969 -0.0007185822 -1.0004127 -0.10574656 0.47384816 7460 61 61 0 1355 22500 2998 1.012362 0 - 4300 0.97729216 3969 -0.00029144098 -1.0104077 -0.042888455 0.46030155 7533 70 70 0 1388 22500 3007 1.0223284 0 - 4400 1.0140429 3969 4.720814e-06 -1.0032078 0.00069471498 0.55984871 7501 88 88 0 1412 22500 2995 1.0285533 0 - 4500 1.0498677 3969 0.00022703142 -1.0059591 0.033409944 0.61932234 7461 82 82 0 1442 22500 2994 1.0292131 0 - 4600 0.90182406 3969 -0.00092157839 -1.0284253 -0.13561948 0.59198635 7499 73 73 0 1483 22500 3020 1.0159894 0 - 4700 1.0138009 3969 -0.00028404538 -1.045463 -0.041800118 0.53428422 7407 78 78 0 1507 22500 3011 1.0058816 0 - 4800 1.0506575 3969 -0.00043345499 -1.1039381 -0.063787236 0.30643257 7543 87 87 0 1524 22500 2995 1.0210242 0 - 4900 1.1479137 3969 -0.00019383126 -1.1649587 -0.028524208 0.28842185 7416 91 91 0 1557 22500 2988 1.0063463 0 - 5000 0.9092746 3969 -0.00087214131 -1.0285262 -0.12834432 0.76635862 7389 85 85 0 1589 22500 3000 1.0157079 0 -Loop time of 0.845193 on 4 procs for 5000 steps with 14716 atoms - -Performance: 511125.916 tau/day, 5915.809 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0080214 | 0.010886 | 0.013055 | 1.7 | 1.29 -Neigh | 0.0015197 | 0.0018466 | 0.002033 | 0.5 | 0.22 -Comm | 0.058729 | 0.061718 | 0.063298 | 0.7 | 7.30 -Output | 0.0025218 | 0.0027084 | 0.0029843 | 0.3 | 0.32 -Modify | 0.71322 | 0.72561 | 0.73841 | 1.1 | 85.85 -Other | | 0.04242 | | | 5.02 - -Nlocal: 3679 ave 4013 max 3459 min -Histogram: 1 0 1 1 0 0 0 0 0 1 -Nghost: 48.25 ave 54 max 44 min -Histogram: 1 0 1 0 0 1 0 0 0 1 -Neighs: 117 ave 136 max 87 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 468 -Ave neighs/atom = 0.0318021 -Neighbor list builds = 250 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/streitz/log.5Oct16.streitz.ewald.g++.1 b/examples/streitz/log.27Nov18.streitz.ewald.g++.1 similarity index 56% rename from examples/streitz/log.5Oct16.streitz.ewald.g++.1 rename to examples/streitz/log.27Nov18.streitz.ewald.g++.1 index 5cb643146ae7bb0df0905bd7ea842badf403f26c..2e5c9fb093fd1b022e96046a565b34ca1ddded3b 100644 --- a/examples/streitz/log.5Oct16.streitz.ewald.g++.1 +++ b/examples/streitz/log.27Nov18.streitz.ewald.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Streitz-Mintmire potential with alpha-alumina # option to use with Ewald or Wolf sum # EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions @@ -61,47 +62,62 @@ fix 2 all nve run 100 Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.310132 estimated absolute RMS force accuracy = 1.9688e-05 estimated relative force accuracy = 1.36725e-06 KSpace vectors: actual max1d max3d = 2541 11 6083 kxmax kymax kzmax = 10 11 10 Neighbor list info ... - 3 neighbor list requests update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 4 5 4 -Memory usage per processor = 79.7925 Mbytes + binsize = 6.5, bins = 4 5 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair coul/streitz, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair eam/alloy, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) fix qeq/slater, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 102.8 | 102.8 | 102.8 Mbytes Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU - 0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 2.7284841e-12 -26072.585 0 - 10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.211 1.0024289 - 20 219.94294 -6.3402438 -6.3686605 -2.7790335 10.192017 -13.781644 2.8638745 -1.9092497 1.3642421e-12 -16693.959 1.0737194 - 30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 1.0004442e-11 -12974.154 1.075669 - 40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -3.6379788e-12 -12735.477 1.0762629 - 50 152.76246 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724802 2.8575298 -1.9050198 6.3664629e-12 -14532.643 1.0803062 - 60 138.38061 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 3.1832315e-12 -15656.278 1.0800578 - 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063528 -13.647077 2.849277 -1.899518 -2.7284841e-12 -14160.692 1.0792572 - 80 161.55083 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520585 -1.9013723 1.8189894e-12 -9666.5838 1.0798168 - 90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 -3.1832315e-12 -2530.8605 1.0783069 - 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 9.094947e-13 6120.857 1.0726581 -Loop time of 93.5154 on 1 procs for 100 steps with 2160 atoms + 0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 -2.7284841e-12 -26072.585 0 + 10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 -3.6379788e-12 -21774.211 1.4901869 + 20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 -2.7284841e-12 -16693.959 1.6439654 + 30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.155 1.6560994 + 40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 3.1832315e-12 -12735.479 1.6506831 + 50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -3.6379788e-12 -14532.607 1.6531952 + 60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.851958 -1.9013053 1.3642421e-12 -15656.298 1.6555081 + 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -2.7284841e-12 -14160.663 1.6525548 + 80 161.55081 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 -4.5474735e-13 -9666.5594 1.6525076 + 90 207.33009 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 4.0927262e-12 -2530.8853 1.6448945 + 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 -4.0927262e-12 6120.8481 1.635231 +Loop time of 61.2766 on 1 procs for 100 steps with 2160 atoms -Performance: 0.037 ns/day, 649.413 hours/ns, 1.069 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.056 ns/day, 425.532 hours/ns, 1.632 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 40.681 | 40.681 | 40.681 | 0.0 | 43.50 -Kspace | 4.9722 | 4.9722 | 4.9722 | 0.0 | 5.32 +Pair | 22.617 | 22.617 | 22.617 | 0.0 | 36.91 +Kspace | 5.3519 | 5.3519 | 5.3519 | 0.0 | 8.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 0.01 -Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00 -Modify | 47.848 | 47.848 | 47.848 | 0.0 | 51.17 -Other | | 0.002154 | | | 0.00 +Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 0.02 +Output | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.00 +Modify | 33.292 | 33.292 | 33.292 | 0.0 | 54.33 +Other | | 0.001862 | | | 0.00 Nlocal: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -116,4 +132,4 @@ Total # of neighbors = 2357856 Ave neighs/atom = 1091.6 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:01:34 +Total wall time: 0:01:01 diff --git a/examples/streitz/log.5Oct16.streitz.ewald.g++.4 b/examples/streitz/log.27Nov18.streitz.ewald.g++.4 similarity index 53% rename from examples/streitz/log.5Oct16.streitz.ewald.g++.4 rename to examples/streitz/log.27Nov18.streitz.ewald.g++.4 index 01beb3d1ba94ec671f78c0a3f73e8d29b4411826..29b5133a19d009df3d2c8041bbf38b12b8758b81 100644 --- a/examples/streitz/log.5Oct16.streitz.ewald.g++.4 +++ b/examples/streitz/log.27Nov18.streitz.ewald.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Streitz-Mintmire potential with alpha-alumina # option to use with Ewald or Wolf sum # EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions @@ -61,47 +62,62 @@ fix 2 all nve run 100 Ewald initialization ... -WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) + using 12-bit tables for long-range coulomb (src/kspace.cpp:321) G vector (1/distance) = 0.310132 estimated absolute RMS force accuracy = 1.9688e-05 estimated relative force accuracy = 1.36725e-06 KSpace vectors: actual max1d max3d = 2541 11 6083 kxmax kymax kzmax = 10 11 10 Neighbor list info ... - 3 neighbor list requests update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 4 5 4 -Memory usage per processor = 32.3255 Mbytes + binsize = 6.5, bins = 4 5 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair coul/streitz, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair eam/alloy, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) fix qeq/slater, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 38.08 | 38.08 | 38.08 Mbytes Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU - 0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 4.5474735e-13 -26072.6 0 - 10 272.45429 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.214 3.7998441 - 20 219.94295 -6.3402438 -6.3686605 -2.7790335 10.192018 -13.781645 2.8638746 -1.9092497 -4.5474735e-13 -16694.015 4.0421334 - 30 179.36109 -6.3401905 -6.363364 -2.7689124 10.190566 -13.785018 2.8639192 -1.9092795 9.094947e-13 -12974.238 4.1358956 - 40 162.68485 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -4.5474735e-13 -12735.472 4.1616104 - 50 152.76249 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 4.5474735e-13 -14532.583 4.052378 - 60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671968 2.851958 -1.9013053 4.5474735e-13 -15656.298 4.1601628 - 70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063527 -13.647077 2.8492769 -1.8995179 -1.3642421e-12 -14160.655 4.1215986 - 80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086553 -13.673419 2.8520585 -1.9013723 0 -9666.5793 4.1226863 - 90 207.3301 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591985 -1.9061323 0 -2530.8682 4.1248222 - 100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668082 -1.9112055 -4.5474735e-13 6120.8881 4.1438288 -Loop time of 24.4873 on 4 procs for 100 steps with 2160 atoms + 0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801925 2.8665317 -1.9110211 9.094947e-13 -26072.6 0 + 10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 0 -21774.211 5.2839781 + 20 219.94294 -6.3402438 -6.3686605 -2.7790336 10.192017 -13.781644 2.8638745 -1.9092497 0 -16693.959 6.0398147 + 30 179.36107 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 -9.094947e-13 -12974.157 6.0771654 + 40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 1.3642421e-12 -12735.472 5.9101566 + 50 152.76247 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724801 2.8575297 -1.9050198 -9.094947e-13 -14532.603 6.1598264 + 60 138.38062 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 -9.094947e-13 -15656.287 6.0492678 + 70 134.95719 -6.3401907 -6.3576272 -2.7740777 10.063528 -13.647077 2.8492769 -1.899518 4.5474735e-13 -14160.677 5.8316321 + 80 161.55082 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520584 -1.9013723 4.5474735e-13 -9666.5672 6.0547326 + 90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 4.5474735e-13 -2530.8639 6.1225844 + 100 233.80623 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811338 2.8668082 -1.9112055 -4.5474735e-13 6120.8845 5.8372987 +Loop time of 16.8751 on 4 procs for 100 steps with 2160 atoms -Performance: 0.141 ns/day, 170.051 hours/ns, 4.084 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.205 ns/day, 117.188 hours/ns, 5.926 timesteps/s +98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 10.566 | 10.569 | 10.572 | 0.1 | 43.16 -Kspace | 1.2451 | 1.2531 | 1.2593 | 0.5 | 5.12 +Pair | 6.0459 | 6.0553 | 6.0662 | 0.3 | 35.88 +Kspace | 1.4116 | 1.4188 | 1.4243 | 0.4 | 8.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.032611 | 0.037556 | 0.042452 | 1.8 | 0.15 -Output | 0.00079513 | 0.00084209 | 0.00089383 | 0.1 | 0.00 -Modify | 12.626 | 12.626 | 12.626 | 0.0 | 51.56 -Other | | 0.001517 | | | 0.01 +Comm | 0.052984 | 0.057914 | 0.062647 | 1.8 | 0.34 +Output | 0.00076938 | 0.0010375 | 0.0018225 | 1.4 | 0.01 +Modify | 9.3406 | 9.3408 | 9.341 | 0.0 | 55.35 +Other | | 0.001289 | | | 0.01 Nlocal: 540 ave 540 max 540 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -116,4 +132,4 @@ Total # of neighbors = 2357856 Ave neighs/atom = 1091.6 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:24 +Total wall time: 0:00:17 diff --git a/examples/streitz/log.5Oct16.streitz.wolf.g++.1 b/examples/streitz/log.27Nov18.streitz.wolf.g++.1 similarity index 55% rename from examples/streitz/log.5Oct16.streitz.wolf.g++.1 rename to examples/streitz/log.27Nov18.streitz.wolf.g++.1 index b7f091e834e922ab5fa8f10a9d1b44907319734a..200113e6df034cfe460c7ba75c56c51d4ca99e73 100644 --- a/examples/streitz/log.5Oct16.streitz.wolf.g++.1 +++ b/examples/streitz/log.27Nov18.streitz.wolf.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Streitz-Mintmire potential with alpha-alumina # option to use with Ewald or Wolf sum # EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions @@ -61,39 +62,54 @@ fix 2 all nve run 100 Neighbor list info ... - 3 neighbor list requests update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 4 5 4 -Memory usage per processor = 43.8231 Mbytes + binsize = 6.5, bins = 4 5 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair coul/streitz, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair eam/alloy, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) fix qeq/slater, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 66.79 | 66.79 | 66.79 Mbytes Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU - 0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0 - 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.81612507 - 20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.86358366 - 30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.86365801 - 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.863544 - 50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.86145214 - 60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.86116198 - 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.86628367 - 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86398157 - 90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86058046 - 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.85974026 -Loop time of 116.581 on 1 procs for 100 steps with 2160 atoms + 0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 -2.7284841e-12 -25874.942 0 + 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 4.5474735e-12 -21564.553 1.428018 + 20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -6.8212103e-12 -16449.483 1.5873243 + 30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 9.094947e-13 -12688.517 1.5892821 + 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 2.2737368e-12 -12334.25 1.5885841 + 50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 1.3642421e-12 -13908.751 1.5780942 + 60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 1.3642421e-12 -14717.538 1.5868676 + 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.184 1.589379 + 80 160.34289 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -3.1832315e-12 -8388.9485 1.5812201 + 90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599386 -1.9066257 -4.0927262e-12 -1208.1523 1.580384 + 100 231.50846 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -3.6379788e-12 7331.391 1.5711353 +Loop time of 63.8366 on 1 procs for 100 steps with 2160 atoms -Performance: 0.030 ns/day, 809.593 hours/ns, 0.858 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.054 ns/day, 443.310 hours/ns, 1.567 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 68.334 | 68.334 | 68.334 | 0.0 | 58.61 +Pair | 30.658 | 30.658 | 30.658 | 0.0 | 48.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.01 -Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00 -Modify | 48.234 | 48.234 | 48.234 | 0.0 | 41.37 -Other | | 0.002206 | | | 0.00 +Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 0.02 +Output | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.00 +Modify | 33.164 | 33.164 | 33.164 | 0.0 | 51.95 +Other | | 0.001392 | | | 0.00 Nlocal: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -108,4 +124,4 @@ Total # of neighbors = 2357856 Ave neighs/atom = 1091.6 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:01:57 +Total wall time: 0:01:04 diff --git a/examples/streitz/log.5Oct16.streitz.wolf.g++.4 b/examples/streitz/log.27Nov18.streitz.wolf.g++.4 similarity index 57% rename from examples/streitz/log.5Oct16.streitz.wolf.g++.4 rename to examples/streitz/log.27Nov18.streitz.wolf.g++.4 index 0d44412e9b17528ea7064e0380b8c03fd344e4cd..2629e864dd1aff2ac889e27ba8c58752e20c853f 100644 --- a/examples/streitz/log.5Oct16.streitz.wolf.g++.4 +++ b/examples/streitz/log.27Nov18.streitz.wolf.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Streitz-Mintmire potential with alpha-alumina # option to use with Ewald or Wolf sum # EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions @@ -61,39 +62,54 @@ fix 2 all nve run 100 Neighbor list info ... - 3 neighbor list requests update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 - binsize = 6.5 -> bins = 4 5 4 -Memory usage per processor = 13.9811 Mbytes + binsize = 6.5, bins = 4 5 4 + 3 neighbor lists, perpetual/occasional/extra = 3 0 0 + (1) pair coul/streitz, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair eam/alloy, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (3) fix qeq/slater, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 19.73 | 19.73 | 19.73 Mbytes Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU - 0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0 - 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 3.1498495 - 20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.2884449 - 30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.3407498 - 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.2513632 - 50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.2545821 - 60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.3020584 - 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.3300311 - 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.3716067 - 90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.2650044 - 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.2807764 -Loop time of 30.4655 on 4 procs for 100 steps with 2160 atoms + 0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 9.094947e-13 -25874.957 0 + 10 272.66672 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -2.2737368e-12 -21564.553 5.2615137 + 20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 9.094947e-13 -16449.483 5.6907174 + 30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 4.5474735e-13 -12688.521 5.8240034 + 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 0 -12334.214 5.7924103 + 50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -2.7284841e-12 -13908.738 5.5609047 + 60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 9.094947e-13 -14717.539 5.8733718 + 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.8499241 -1.8999494 -4.5474735e-13 -12982.215 5.8723225 + 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528607 -1.9019071 0 -8388.8771 5.6759992 + 90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 0 -1208.0057 5.8210112 + 100 231.50845 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -4.5474735e-13 7331.3767 5.8173821 +Loop time of 17.5038 on 4 procs for 100 steps with 2160 atoms -Performance: 0.113 ns/day, 211.566 hours/ns, 3.282 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.197 ns/day, 121.554 hours/ns, 5.713 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 17.774 | 17.778 | 17.783 | 0.1 | 58.35 +Pair | 8.2231 | 8.2312 | 8.2384 | 0.2 | 47.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.033262 | 0.037797 | 0.041712 | 1.9 | 0.12 -Output | 0.0010474 | 0.0010778 | 0.0011182 | 0.1 | 0.00 -Modify | 12.647 | 12.647 | 12.647 | 0.0 | 41.51 -Other | | 0.001517 | | | 0.00 +Comm | 0.040039 | 0.046999 | 0.055306 | 2.5 | 0.27 +Output | 0.00074816 | 0.00099862 | 0.0017352 | 0.0 | 0.01 +Modify | 9.2234 | 9.2236 | 9.2237 | 0.0 | 52.69 +Other | | 0.001126 | | | 0.01 Nlocal: 540 ave 540 max 540 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -108,4 +124,4 @@ Total # of neighbors = 2357856 Ave neighs/atom = 1091.6 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:30 +Total wall time: 0:00:17 diff --git a/examples/threebody/BNC.tersoff b/examples/threebody/BNC.tersoff deleted file mode 100644 index 163006252427944c2a14b35bfcd2b1561910e33e..0000000000000000000000000000000000000000 --- a/examples/threebody/BNC.tersoff +++ /dev/null @@ -1,74 +0,0 @@ -# DATE: 2013-03-21 CONTRIBUTOR: Cem Sevik CITATION: Kinaci, Haskins, Sevik and Cagin, Phys Rev B, 86, 115410 (2012) -# Tersoff parameters for B, C, and BN-C hybrid based graphene like nano structures -# multiple entries can be added to this file, LAMMPS reads the ones it needs - -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# Cem Sevik (csevik at anadolu.edu.tr) takes full blame for this -# file. It specifies B-N, B-C, and N-C interaction parameters -# generated and published by the reseacrh group of Prof. Tahir Cagin. - -# 1. Physical Review B 84, 085409 2011 -# Characterization of thermal transport in low-dimensional boron nitride nanostructures, -# - -# 2. Physical Review B 86, 075403 2012 -# Influence of disorder on thermal transport properties of boron nitride nanostructures -# - -# 3. Physical Review B 86, 075403 2012, Please see for further information about B-C and N-C parameters -# Thermal conductivity of BN-C nanostructures -# - -# The file also specifies C-C, interaction parameters -# generated and published by the reseacrh group of Dr. D. A. Broido -# Physical Review B 81, 205441 2010 -# Optimized Tersoff and Brenner empirical potential parameters for -# lattice dynamics and phonon thermal transport in carbon nanotubes and graphene - -# Users in referring the full parameters can cite the full parameter paper (3) as: -# A. Kinaci, J. B. Haskins, C. Sevik, T. Cagin, Physical Review B 86, 115410 (2012) -# Thermal conductivity of BN-C nanostructures -# - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, beta, lambda2, B, R, D, lambda1, A - -N B B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -N B N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -N B C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 - -B N B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -B N N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 -B N C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.199 340.00 1.95 0.05 3.568 1380.0 - -N N B 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866 -N N N 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866 -N N C 3.0 1.0 0.0 17.7959 5.9484 0.00000 0.6184432 0.019251 2.6272721 138.77866 2.0 0.1 2.8293093 128.86866 - -B B B 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156 -B B N 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156 -B B C 3.0 1.0 0.0 0.52629 0.001587 0.5 3.9929061 1.6e-6 2.0774982 43.132016 2.0 0.1 2.2372578 40.0520156 - -C C C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6 -C C B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6 -C C N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2119 430.00 1.95 0.15 3.4879 1393.6 - -C B B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -C B N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -C B C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 - -C N B 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -C N N 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -C N C 3.0 1.0 0.0 3.8049e4 4.3484 -0.93000 0.72751 1.5724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 - -B C C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -B C B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 -B C N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 339.068910 1.95 0.10 3.5279 1386.78 - -N C C 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -N C B 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 -N C N 3.0 1.0 0.0 25000 4.3484 -0.89000 0.72751 1.25724e-7 2.2054 387.575152 1.95 0.10 3.5279 1386.78 diff --git a/examples/threebody/BNC.tersoff b/examples/threebody/BNC.tersoff new file mode 120000 index 0000000000000000000000000000000000000000..4b27d18160fd379d729a35870cc4f086fbe5435d --- /dev/null +++ b/examples/threebody/BNC.tersoff @@ -0,0 +1 @@ +../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/threebody/CdTeZnSeHgS0.sw b/examples/threebody/CdTeZnSeHgS0.sw deleted file mode 100644 index d6f05d41df7ce44e05b2ba0700f1fb35d6b0450e..0000000000000000000000000000000000000000 --- a/examples/threebody/CdTeZnSeHgS0.sw +++ /dev/null @@ -1,233 +0,0 @@ -### DATE: 2013-08-09 CONTRIBUTOR: X. W. Zhou, xzhou@sandia.gov, CITATION: Zhou, Ward, Martin, van Swol, Cruz-Campa, and D. Zubia, Phys. Rev. B, 88, 085309 (2013). -# -# Note that the way the parameters can be entered is not unique. -# As one way, we assume that eps_ijk is equal to eps_ik and -# lambda_ijk is equal to sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/eps_ik, -# and all other parameters in the ijk line are for ik. -# -# The twobody ik pair parameters are entered on the i*k lines, where * -# can be any species. This is consistent with the LAMMPS requirement -# that twobody ik parameters be defined on the ikk line. Entries on all -# the other i*k lines are ignored by LAMMPS -# -# These entries are in LAMMPS "metal" units: epsilon = eV; -# sigma = Angstroms; other quantities are unitless -# -# cutoff distance = 4.632 -# eps sigma a lambda gamma cos(theta) A B p q tol -Cd Cd Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Cd Te 1.385284e+00 2.352141e+00 1.810919e+00 3.002537e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Cd Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.251831e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Cd Se 1.352371e+00 2.045165e+00 1.953387e+00 3.038855e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Cd Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.058167e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Cd S 1.300376e+00 1.804151e+00 2.124568e+00 3.099013e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Te Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.517858e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Te Te 1.385284e+00 2.352141e+00 1.810919e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Te Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.602259e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Te Se 1.352371e+00 2.045165e+00 1.953387e+00 3.289311e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Te Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.475051e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Te S 1.300376e+00 1.804151e+00 2.124568e+00 3.354428e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Zn Cd 1.182358e+00 2.663951e+00 1.527956e+00 2.484224e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Zn Te 1.385284e+00 2.352141e+00 1.810919e+00 2.295069e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Zn Zn 6.908179e-01 2.238699e+00 1.812616e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Zn Se 1.352371e+00 2.045165e+00 1.953387e+00 2.322829e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Zn Hg 4.881231e-01 2.432694e+00 1.677987e+00 3.866344e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Zn S 1.300376e+00 1.804151e+00 2.124568e+00 2.368813e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Se Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.475816e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Se Te 1.385284e+00 2.352141e+00 1.810919e+00 3.211159e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Se Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.547256e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Se Se 1.352371e+00 2.045165e+00 1.953387e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Se Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.409618e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Se S 1.300376e+00 1.804151e+00 2.124568e+00 3.314338e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Hg Cd 1.182358e+00 2.663951e+00 1.527956e+00 2.088207e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Hg Te 1.385284e+00 2.352141e+00 1.810919e+00 1.929206e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Hg Zn 6.908179e-01 2.238699e+00 1.812616e+00 2.731909e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Hg Se 1.352371e+00 2.045165e+00 1.953387e+00 1.952541e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Hg Hg 4.881231e-01 2.432694e+00 1.677987e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd Hg S 1.300376e+00 1.804151e+00 2.124568e+00 1.991194e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd S Cd 1.182358e+00 2.663951e+00 1.527956e+00 3.408343e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.674460e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd S Te 1.385284e+00 2.352141e+00 1.810919e+00 3.148823e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd S Zn 6.908179e-01 2.238699e+00 1.812616e+00 4.458985e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd S Se 1.352371e+00 2.045165e+00 1.953387e+00 3.186911e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Cd S Hg 4.881231e-01 2.432694e+00 1.677987e+00 5.304605e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Cd S S 1.300376e+00 1.804151e+00 2.124568e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Cd Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Cd Te 1.849775e+00 2.905254e+00 1.594353e+00 2.812506e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Cd Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.076200e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Cd Se 1.295053e+00 2.231716e+00 1.809645e+00 3.361313e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Cd Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.485063e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Cd S 1.450015e+00 2.297301e+00 1.726905e+00 3.176630e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Te Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.755548e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Te Te 1.849775e+00 2.905254e+00 1.594353e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Te Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.554713e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Te Se 1.295053e+00 2.231716e+00 1.809645e+00 3.884177e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Te Hg 1.204715e+00 2.135591e+00 1.892491e+00 4.027176e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Te S 1.450015e+00 2.297301e+00 1.726905e+00 3.670765e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Zn Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.433620e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Zn Te 1.849775e+00 2.905254e+00 1.594353e+00 2.971408e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Zn Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Zn Se 1.295053e+00 2.231716e+00 1.809645e+00 3.551222e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Zn Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.681964e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Zn S 1.450015e+00 2.297301e+00 1.726905e+00 3.356105e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Se Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.142373e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Se Te 1.849775e+00 2.905254e+00 1.594353e+00 2.719366e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Se Zn 1.546239e+00 2.056363e+00 1.907922e+00 2.974328e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Se Se 1.295053e+00 2.231716e+00 1.809645e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Se Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.369652e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Se S 1.450015e+00 2.297301e+00 1.726905e+00 3.071433e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Hg Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.030791e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Hg Te 1.849775e+00 2.905254e+00 1.594353e+00 2.622805e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te Hg Zn 1.546239e+00 2.056363e+00 1.907922e+00 2.868714e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Hg Se 1.295053e+00 2.231716e+00 1.809645e+00 3.134597e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Hg Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te Hg S 1.450015e+00 2.297301e+00 1.726905e+00 2.962370e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te S Cd 1.385284e+00 2.352141e+00 1.810919e+00 3.325065e+01 1.200000e+00 -3.333333e-01 7.049600e+00 8.861252e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te S Te 1.849775e+00 2.905254e+00 1.594353e+00 2.877465e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.307283e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Te S Zn 1.546239e+00 2.056363e+00 1.907922e+00 3.147250e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te S Se 1.295053e+00 2.231716e+00 1.809645e+00 3.438949e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te S Hg 1.204715e+00 2.135591e+00 1.892491e+00 3.565557e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Te S S 1.450015e+00 2.297301e+00 1.726905e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Cd Cd 6.908179e-01 2.238699e+00 1.812616e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Cd Te 1.546239e+00 2.056363e+00 1.907922e+00 2.172335e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Cd Zn 1.392961e+00 2.367650e+00 1.525521e+00 2.288736e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Cd Se 1.691181e+00 2.028827e+00 1.836907e+00 2.077161e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Cd Hg 4.951616e-01 2.239186e+00 1.761363e+00 3.838766e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Cd S 2.208390e+00 2.323783e+00 1.589241e+00 1.817721e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Te Cd 6.908179e-01 2.238699e+00 1.812616e+00 4.862279e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Te Te 1.546239e+00 2.056363e+00 1.907922e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Te Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.424146e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Te Se 1.691181e+00 2.028827e+00 1.836907e+00 3.107611e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Te Hg 4.951616e-01 2.239186e+00 1.761363e+00 5.743124e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Te S 2.208390e+00 2.323783e+00 1.589241e+00 2.719467e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Zn Cd 6.908179e-01 2.238699e+00 1.812616e+00 4.614993e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Zn Te 1.546239e+00 2.056363e+00 1.907922e+00 3.084711e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Zn Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Zn Se 1.691181e+00 2.028827e+00 1.836907e+00 2.949563e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Zn Hg 4.951616e-01 2.239186e+00 1.761363e+00 5.451040e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Zn S 2.208390e+00 2.323783e+00 1.589241e+00 2.581160e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Se Cd 6.908179e-01 2.238699e+00 1.812616e+00 5.085067e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Se Te 1.546239e+00 2.056363e+00 1.907922e+00 3.398914e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Se Zn 1.392961e+00 2.367650e+00 1.525521e+00 3.581039e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Se Se 1.691181e+00 2.028827e+00 1.836907e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Se Hg 4.951616e-01 2.239186e+00 1.761363e+00 6.006272e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Se S 2.208390e+00 2.323783e+00 1.589241e+00 2.844072e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Hg Cd 6.908179e-01 2.238699e+00 1.812616e+00 2.751535e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Hg Te 1.546239e+00 2.056363e+00 1.907922e+00 1.839156e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Hg Zn 1.392961e+00 2.367650e+00 1.525521e+00 1.937704e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Hg Se 1.691181e+00 2.028827e+00 1.836907e+00 1.758578e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Hg Hg 4.951616e-01 2.239186e+00 1.761363e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn Hg S 2.208390e+00 2.323783e+00 1.589241e+00 1.538930e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn S Cd 6.908179e-01 2.238699e+00 1.812616e+00 5.810847e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.010632e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn S Te 1.546239e+00 2.056363e+00 1.907922e+00 3.884033e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.255846e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Zn S Zn 1.392961e+00 2.367650e+00 1.525521e+00 4.092153e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.676279e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn S Se 1.691181e+00 2.028827e+00 1.836907e+00 3.713865e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn S Hg 4.951616e-01 2.239186e+00 1.761363e+00 6.863534e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Zn S S 2.208390e+00 2.323783e+00 1.589241e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Cd Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Cd Te 1.295053e+00 2.231716e+00 1.809645e+00 3.321142e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Cd Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.906271e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Cd Se 2.400781e+00 2.789002e+00 1.544925e+00 2.439242e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Cd Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.315126e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Cd S 1.307592e+00 2.229392e+00 1.747782e+00 3.305180e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Te Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.180382e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Te Te 1.295053e+00 2.231716e+00 1.809645e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Te Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.844016e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Te Se 2.400781e+00 2.789002e+00 1.544925e+00 2.386992e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Te Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.244113e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Te S 1.307592e+00 2.229392e+00 1.747782e+00 3.234380e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Zn Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.634382e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Zn Te 1.295053e+00 2.231716e+00 1.809645e+00 3.713938e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Zn Zn 1.691181e+00 2.028827e+00 1.836907e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Zn Se 2.400781e+00 2.789002e+00 1.544925e+00 2.727735e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Zn Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.707211e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Zn S 1.307592e+00 2.229392e+00 1.747782e+00 3.696088e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Se Cd 1.352371e+00 2.045165e+00 1.953387e+00 4.330238e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Se Te 1.295053e+00 2.231716e+00 1.809645e+00 4.425026e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Se Zn 1.691181e+00 2.028827e+00 1.836907e+00 3.872260e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Se Se 2.400781e+00 2.789002e+00 1.544925e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Se Hg 1.299758e+00 2.113406e+00 1.831821e+00 4.417011e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Se S 1.307592e+00 2.229392e+00 1.747782e+00 4.403758e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Hg Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.186153e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Hg Te 1.295053e+00 2.231716e+00 1.809645e+00 3.255898e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Hg Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.849177e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Hg Se 2.400781e+00 2.789002e+00 1.544925e+00 2.391323e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se Hg Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se Hg S 1.307592e+00 2.229392e+00 1.747782e+00 3.240249e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se S Cd 1.352371e+00 2.045165e+00 1.953387e+00 3.195742e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.116149e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se S Te 1.295053e+00 2.231716e+00 1.809645e+00 3.265696e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.005396e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se S Zn 1.691181e+00 2.028827e+00 1.836907e+00 2.857751e+01 1.200000e+00 -3.333333e-01 7.049600e+00 9.510930e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se S Se 2.400781e+00 2.789002e+00 1.544925e+00 2.398520e+01 1.200000e+00 -3.333333e-01 7.917000e+00 7.672131e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Se S Hg 1.299758e+00 2.113406e+00 1.831821e+00 3.259780e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Se S S 1.307592e+00 2.229392e+00 1.747782e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Cd Cd 4.881231e-01 2.432694e+00 1.677987e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Cd Te 1.204715e+00 2.135591e+00 1.892491e+00 2.068740e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Cd Zn 4.951616e-01 2.239186e+00 1.761363e+00 3.226819e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Cd Se 1.299758e+00 2.113406e+00 1.831821e+00 1.991668e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Cd Hg 1.272807e+00 2.699097e+00 1.498503e+00 2.012643e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Cd S 1.531211e+00 2.025045e+00 1.833708e+00 1.834976e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Te Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.105765e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Te Te 1.204715e+00 2.135591e+00 1.892491e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Te Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.069347e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Te Se 1.299758e+00 2.113406e+00 1.831821e+00 3.128919e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Te Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.161872e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Te S 1.531211e+00 2.025045e+00 1.833708e+00 2.882756e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Zn Cd 4.881231e-01 2.432694e+00 1.677987e+00 3.273348e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Zn Te 1.204715e+00 2.135591e+00 1.892491e+00 2.083602e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Zn Zn 4.951616e-01 2.239186e+00 1.761363e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Zn Se 1.299758e+00 2.113406e+00 1.831821e+00 2.005976e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Zn Hg 1.272807e+00 2.699097e+00 1.498503e+00 2.027102e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Zn S 1.531211e+00 2.025045e+00 1.833708e+00 1.848159e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Se Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.303345e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Se Te 1.204715e+00 2.135591e+00 1.892491e+00 3.375766e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Se Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.265518e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Se Se 1.299758e+00 2.113406e+00 1.831821e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Se Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.284228e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Se S 1.531211e+00 2.025045e+00 1.833708e+00 2.994311e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Hg Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.248074e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Hg Te 1.204715e+00 2.135591e+00 1.892491e+00 3.340584e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Hg Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.210641e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Hg Se 1.299758e+00 2.113406e+00 1.831821e+00 3.216129e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Hg Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg Hg S 1.531211e+00 2.025045e+00 1.833708e+00 2.963105e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg S Cd 4.881231e-01 2.432694e+00 1.677987e+00 5.756205e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.250999e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg S Te 1.204715e+00 2.135591e+00 1.892491e+00 3.664028e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.445180e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg S Zn 4.951616e-01 2.239186e+00 1.761363e+00 5.715148e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.461167e-01 4.000000e+00 0.000000e+00 0.000000e+00 -Hg S Se 1.299758e+00 2.113406e+00 1.831821e+00 3.527522e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.150200e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg S Hg 1.272807e+00 2.699097e+00 1.498503e+00 3.564673e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.211532e+00 4.000000e+00 0.000000e+00 0.000000e+00 -Hg S S 1.531211e+00 2.025045e+00 1.833708e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Cd Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Cd Te 1.450015e+00 2.297301e+00 1.726905e+00 3.077737e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Cd Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.493905e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Cd Se 1.307592e+00 2.229392e+00 1.747782e+00 3.241019e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Cd Hg 1.531211e+00 2.025045e+00 1.833708e+00 2.995023e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Cd S 2.434871e+00 2.423171e+00 1.711097e+00 2.375088e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Te Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.431904e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Te Te 1.450015e+00 2.297301e+00 1.726905e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Te Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.633490e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Te Se 1.307592e+00 2.229392e+00 1.747782e+00 3.422421e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Te Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.162656e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Te S 2.434871e+00 2.423171e+00 1.711097e+00 2.508023e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Zn Cd 1.300376e+00 1.804151e+00 2.124568e+00 4.235326e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Zn Te 1.450015e+00 2.297301e+00 1.726905e+00 4.010837e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Zn Zn 2.208390e+00 2.323783e+00 1.589241e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Zn Se 1.307592e+00 2.229392e+00 1.747782e+00 4.223622e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Zn Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.903046e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Zn S 2.434871e+00 2.423171e+00 1.711097e+00 3.095161e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Se Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.259006e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Se Te 1.450015e+00 2.297301e+00 1.726905e+00 3.086266e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Se Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.500815e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Se Se 1.307592e+00 2.229392e+00 1.747782e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Se Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.003322e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Se S 2.434871e+00 2.423171e+00 1.711097e+00 2.381670e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Hg Cd 1.300376e+00 1.804151e+00 2.124568e+00 3.526684e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Hg Te 1.450015e+00 2.297301e+00 1.726905e+00 3.339756e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Hg Zn 2.208390e+00 2.323783e+00 1.589241e+00 2.706220e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Hg Se 1.307592e+00 2.229392e+00 1.747782e+00 3.516939e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S Hg Hg 1.531211e+00 2.025045e+00 1.833708e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S Hg S 2.434871e+00 2.423171e+00 1.711097e+00 2.577288e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S S Cd 1.300376e+00 1.804151e+00 2.124568e+00 4.447203e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.540087e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S S Te 1.450015e+00 2.297301e+00 1.726905e+00 4.211484e+01 1.200000e+00 -3.333333e-01 7.049600e+00 7.794685e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S S Zn 2.208390e+00 2.323783e+00 1.589241e+00 3.412585e+01 1.200000e+00 -3.333333e-01 7.049600e+00 4.643181e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S S Se 1.307592e+00 2.229392e+00 1.747782e+00 4.434914e+01 1.200000e+00 -3.333333e-01 7.049600e+00 6.932325e-01 4.000000e+00 0.000000e+00 0.000000e+00 -S S Hg 1.531211e+00 2.025045e+00 1.833708e+00 4.098300e+01 1.200000e+00 -3.333333e-01 7.049600e+00 1.184541e+00 4.000000e+00 0.000000e+00 0.000000e+00 -S S S 2.434871e+00 2.423171e+00 1.711097e+00 3.250000e+01 1.200000e+00 -3.333333e-01 7.917000e+00 1.049688e+00 4.000000e+00 0.000000e+00 0.000000e+00 diff --git a/examples/threebody/InP.vashishta b/examples/threebody/InP.vashishta deleted file mode 100644 index 9fefd4ef195d7c2c48e116cf10aa44b725715c8a..0000000000000000000000000000000000000000 --- a/examples/threebody/InP.vashishta +++ /dev/null @@ -1,38 +0,0 @@ -# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002 -# -# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki, -# J. Phys Condensed Matter 21 (2009) 095002 -# -# These entries are in LAMMPS "metal" units: -# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge); -# lambda1, lambda4, rc, r0, gamma = Angstroms; -# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV; -# other quantities are unitless - -# element1 element2 element3 -# H eta Zi Zj lambda1 D lambda4 -# W rc B gamma r0 C cos(theta) - -In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75 - 0.0 6.0 0.0 0.0 0.0 0.0 0.0 - -P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75 - 0.0 6.0 0.0 0.0 0.0 0.0 -0.333333333333 - -In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75 - 270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333 - -P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75 - 270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333 - -In In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -In P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -P In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -P P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 diff --git a/examples/threebody/InP.vashishta b/examples/threebody/InP.vashishta new file mode 120000 index 0000000000000000000000000000000000000000..61b3b883595ff0050955dd1d6827e4742ff3537a --- /dev/null +++ b/examples/threebody/InP.vashishta @@ -0,0 +1 @@ +../../potentials/InP.vashishta \ No newline at end of file diff --git a/examples/threebody/Si.tersoff.mod b/examples/threebody/Si.tersoff.mod new file mode 120000 index 0000000000000000000000000000000000000000..668f7c83f14d694a923d5867b1a6e71ea12f8d04 --- /dev/null +++ b/examples/threebody/Si.tersoff.mod @@ -0,0 +1 @@ +../../potentials/Si.tersoff.mod \ No newline at end of file diff --git a/examples/threebody/Si.tersoff.modc b/examples/threebody/Si.tersoff.modc new file mode 120000 index 0000000000000000000000000000000000000000..eaf8b6e3abb917473f21d4613bd64c01ec44be33 --- /dev/null +++ b/examples/threebody/Si.tersoff.modc @@ -0,0 +1 @@ +../../potentials/Si.tersoff.modc \ No newline at end of file diff --git a/examples/threebody/in.threebody b/examples/threebody/in.threebody index db11bfec4cfd2dbe03ee57138fda3d81c8b35624..a0305239017c66fc0d5f3b022b51c3ee10a9e352 100644 --- a/examples/threebody/in.threebody +++ b/examples/threebody/in.threebody @@ -134,7 +134,7 @@ run 100 clear read_restart restart.equil - +newton on on pair_style tersoff/mod/c pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si diff --git a/examples/threebody/log.27Nov18.threebody.g++.1 b/examples/threebody/log.27Nov18.threebody.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..71a0e2369c20338f9c1f98488935f81ba4557aae --- /dev/null +++ b/examples/threebody/log.27Nov18.threebody.g++.1 @@ -0,0 +1,524 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Simple regression tests for threebody potentials + +# NOTE: These are not intended to represent real materials + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# cubic diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 + +create_box 8 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid +create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8 +Created 512 atoms + Time spent = 0.000483751 secs + +mass * 28.06 + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# Equilibrate using Stillinger-Weber model for silicon + +pair_style sw +pair_coeff * * Si.sw Si Si Si Si Si Si Si Si +Reading potential file Si.sw with DATE: 2007-06-11 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + binsize = 2.38559, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.982 | 2.982 | 2.982 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1800 -2220.3392 0 -2101.4457 12358.626 + 10 993.48824 -2166.8749 0 -2101.3265 14121.853 + 20 587.90768 -2139.6876 0 -2101.3093 11864.886 + 30 1030.8616 -2167.8446 0 -2101.3947 6649.2566 + 40 724.62874 -2145.9637 0 -2101.3436 5859.6447 + 50 490.9053 -2129.5491 0 -2101.3077 6326.5434 + 60 960.24533 -2159.427 0 -2101.3794 5733.9889 + 70 906.76518 -2154.3675 0 -2101.3496 8380.4834 + 80 800.7253 -2146.0714 0 -2101.3113 11515.737 + 90 1249.2719 -2173.9445 0 -2101.3818 11593.728 + 100 1080.3797 -2160.6174 0 -2101.3445 12414.602 +Loop time of 0.129171 on 1 procs for 100 steps with 512 atoms + +Performance: 66.888 ns/day, 0.359 hours/ns, 774.165 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.12468 | 0.12468 | 0.12468 | 0.0 | 96.52 +Neigh | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 1.33 +Comm | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.69 +Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.09 +Modify | 0.0014365 | 0.0014365 | 0.0014365 | 0.0 | 1.11 +Other | | 0.0003417 | | | 0.26 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1017 ave 1017 max 1017 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14044 ave 14044 max 14044 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14044 +Ave neighs/atom = 27.4297 +Neighbor list builds = 2 +Dangerous builds = 0 + +write_restart restart.equil + +# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + +pair_style sw +pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te +Reading potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.632 + ghost atom cutoff = 5.632 + binsize = 2.816, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.758 | 2.758 | 2.758 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1080.3797 -621.93681 0 -562.66385 464005.01 + 110 1512.4547 -648.51133 0 -562.74194 463733.24 + 120 1959.7565 -675.18668 0 -562.8255 486580.33 + 130 1138.5498 -618.80419 0 -562.6427 515406.41 + 140 1827.3403 -662.43867 0 -562.78985 485719 + 150 1822.9803 -659.56725 0 -562.76627 465652.59 + 160 1128.3444 -611.92808 0 -562.65512 469836.33 + 170 1699.6402 -647.82381 0 -562.75353 467977.54 + 180 1840.047 -654.5552 0 -562.77005 488397.41 + 190 1312.0974 -617.70228 0 -562.6629 510856.48 + 200 1809.8409 -648.6173 0 -562.75377 490822.97 +Loop time of 0.399255 on 1 procs for 100 steps with 512 atoms + +Performance: 21.640 ns/day, 1.109 hours/ns, 250.467 timesteps/s +99.2% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.38979 | 0.38979 | 0.38979 | 0.0 | 97.63 +Neigh | 0.0061283 | 0.0061283 | 0.0061283 | 0.0 | 1.53 +Comm | 0.0013483 | 0.0013483 | 0.0013483 | 0.0 | 0.34 +Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.04 +Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.37 +Other | | 0.0003231 | | | 0.08 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1386 ave 1386 max 1386 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 17388 ave 17388 max 17388 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 17388 +Ave neighs/atom = 33.9609 +Neighbor list builds = 5 +Dangerous builds = 0 + +# Test Vashishta model for In/P + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + +pair_style vashishta +pair_coeff * * InP.vashishta In In In In P P P P +Reading potential file InP.vashishta with DATE: 2015-10-14 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.783 | 2.783 | 2.783 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1080.3797 -1491.8652 0 -1432.5922 358930.65 + 110 1299.3069 -1504.494 0 -1432.6803 347566.41 + 120 1396.3035 -1508.3817 0 -1432.672 336798.42 + 130 1055.9254 -1483.8342 0 -1432.5849 341035.18 + 140 1543.9033 -1513.8559 0 -1432.6931 314268.54 + 150 1242.5383 -1491.417 0 -1432.6036 311068.53 + 160 1240.1733 -1489.2495 0 -1432.6033 295776.98 + 170 1559.5037 -1507.824 0 -1432.6417 266170.25 + 180 1379.0358 -1493.4092 0 -1432.5869 251410.63 + 190 1465.8073 -1496.8564 0 -1432.6105 226461.31 + 200 1456.6383 -1493.8133 0 -1432.5852 208188.34 +Loop time of 0.198058 on 1 procs for 100 steps with 512 atoms + +Performance: 43.624 ns/day, 0.550 hours/ns, 504.903 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.18746 | 0.18746 | 0.18746 | 0.0 | 94.65 +Neigh | 0.00688 | 0.00688 | 0.00688 | 0.0 | 3.47 +Comm | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.87 +Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.07 +Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.76 +Other | | 0.0003531 | | | 0.18 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1810 ave 1810 max 1810 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 36480 ave 36480 max 36480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 36480 +Ave neighs/atom = 71.25 +Neighbor list builds = 4 +Dangerous builds = 0 + +# Test Tersoff model for B/N/C + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + +variable fac equal 0.6 +change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap + orthogonal box = (4.3448 0 0) to (17.3792 21.724 21.724) + orthogonal box = (4.3448 4.3448 0) to (17.3792 17.3792 21.724) + orthogonal box = (4.3448 4.3448 4.3448) to (17.3792 17.3792 17.3792) + +pair_style tersoff +pair_coeff * * BNC.tersoff N N N C B B C B +Reading potential file BNC.tersoff with DATE: 2013-03-21 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.74 | 2.74 | 2.74 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1080.3797 -3249.8451 0 -3190.5722 1925371.8 + 110 1878.2843 -3300.7205 0 -3191.0964 1893058.6 + 120 1153.8494 -3250.2114 0 -3190.5436 1932141.4 + 130 1363.8664 -3261.6889 0 -3190.6116 1902268.1 + 140 1565.5505 -3273.0405 0 -3190.6982 1878817 + 150 1416.9458 -3261.1805 0 -3190.865 1916554.4 + 160 1288.6997 -3249.8279 0 -3190.4141 1933227.4 + 170 1768.3043 -3279.2164 0 -3190.4535 1898123.4 + 180 1375.1942 -3251.0929 0 -3190.3781 1896205.1 + 190 1527.0671 -3258.7679 0 -3190.4344 1900673.6 + 200 1586.8691 -3260.4713 0 -3190.434 1912454.8 +Loop time of 0.210082 on 1 procs for 100 steps with 512 atoms + +Performance: 41.127 ns/day, 0.584 hours/ns, 476.006 timesteps/s +98.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.20628 | 0.20628 | 0.20628 | 0.0 | 98.19 +Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.47 +Comm | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.41 +Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.06 +Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.70 +Other | | 0.0003612 | | | 0.17 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1027 ave 1027 max 1027 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 14602 ave 14602 max 14602 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 14602 +Ave neighs/atom = 28.5195 +Neighbor list builds = 1 +Dangerous builds = 0 + +# Test Tersoff/Mod model for Si + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms + +pair_style tersoff/mod +pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si +Reading potential file Si.tersoff.mod with DATE: 2013-07-26 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3 + ghost atom cutoff = 4.3 + binsize = 2.15, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.744 | 2.744 | 2.744 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1080.3797 -2307.5808 0 -2248.3078 18624.75 + 110 851.21757 -2290.7529 0 -2248.2817 21041.97 + 120 1074.6349 -2303.6437 0 -2248.321 15244.809 + 130 1006.5662 -2296.9866 0 -2248.3057 15954.09 + 140 855.64354 -2285.1581 0 -2248.2781 19346.662 + 150 1111.1546 -2300.024 0 -2248.314 14698.998 + 160 1114.7933 -2297.8629 0 -2248.3098 14414.14 + 170 853.9568 -2278.6047 0 -2248.2716 20120.632 + 180 1031.0925 -2288.3481 0 -2248.2949 18332.008 + 190 1230.3458 -2298.9946 0 -2248.3111 15520.302 + 200 1053.8799 -2284.8931 0 -2248.2816 20033.536 +Loop time of 0.158428 on 1 procs for 100 steps with 512 atoms + +Performance: 54.536 ns/day, 0.440 hours/ns, 631.200 timesteps/s +99.3% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.15318 | 0.15318 | 0.15318 | 0.0 | 96.69 +Neigh | 0.0022631 | 0.0022631 | 0.0022631 | 0.0 | 1.43 +Comm | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.59 +Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.12 +Modify | 0.0015035 | 0.0015035 | 0.0015035 | 0.0 | 0.95 +Other | | 0.0003462 | | | 0.22 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1001 ave 1001 max 1001 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8872 ave 8872 max 8872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8872 +Ave neighs/atom = 17.3281 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Tersoff/Mod/C model for Si + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 1 by 1 MPI processor grid + pair style sw stores no restart info + 512 atoms +newton on on +pair_style tersoff/mod/c +pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si +Reading potential file Si.tersoff.modc with DATE: 2016-11-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.20569 + ghost atom cutoff = 4.20569 + binsize = 2.10285, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod/c, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.739 | 2.739 | 2.739 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1080.3797 -2307.5509 0 -2248.2779 21368.36 + 110 846.70637 -2290.4239 0 -2248.2488 22856.37 + 120 1083.0906 -2304.1686 0 -2248.2895 17530.457 + 130 1008.7015 -2297.0835 0 -2248.2781 17698.498 + 140 811.71413 -2282.2528 0 -2248.2417 19986.737 + 150 1094.4969 -2298.9718 0 -2248.2836 15822.967 + 160 1100.1109 -2296.9461 0 -2248.2804 15213.75 + 170 801.20165 -2275.2175 0 -2248.2372 20153.957 + 180 994.63485 -2286.1145 0 -2248.2621 19167.021 + 190 1215.6425 -2298.2082 0 -2248.284 15895.654 + 200 992.20385 -2281.0372 0 -2248.2425 19643.792 +Loop time of 0.282035 on 1 procs for 100 steps with 512 atoms + +Performance: 30.634 ns/day, 0.783 hours/ns, 354.565 timesteps/s +98.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.27701 | 0.27701 | 0.27701 | 0.0 | 98.22 +Neigh | 0.0021927 | 0.0021927 | 0.0021927 | 0.0 | 0.78 +Comm | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.32 +Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.05 +Modify | 0.0014682 | 0.0014682 | 0.0014682 | 0.0 | 0.52 +Other | | 0.0003295 | | | 0.12 + +Nlocal: 512 ave 512 max 512 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 972 ave 972 max 972 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 8390 ave 8390 max 8390 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 8390 +Ave neighs/atom = 16.3867 +Neighbor list builds = 3 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/threebody/log.27Nov18.threebody.g++.4 b/examples/threebody/log.27Nov18.threebody.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..429fc4fb9d00ec7b9f7b7da90e40b2e8b9fdde10 --- /dev/null +++ b/examples/threebody/log.27Nov18.threebody.g++.4 @@ -0,0 +1,524 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# Simple regression tests for threebody potentials + +# NOTE: These are not intended to represent real materials + +units metal + +atom_style atomic +atom_modify map array +boundary p p p +atom_modify sort 0 0.0 + +# temperature + +variable t equal 1800.0 + +# cubic diamond unit cell + +variable a equal 5.431 +lattice custom $a a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +lattice custom 5.431 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5 basis 0.5 0.0 0.5 basis 0.5 0.5 0.0 basis 0.25 0.25 0.25 basis 0.25 0.75 0.75 basis 0.75 0.25 0.75 basis 0.75 0.75 0.25 +Lattice spacing in x,y,z = 5.431 5.431 5.431 + +region myreg block 0 4 0 4 0 4 + +create_box 8 myreg +Created orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid +create_atoms 1 region myreg basis 1 1 basis 2 2 basis 3 3 basis 4 4 basis 5 5 basis 6 6 basis 7 7 basis 8 8 +Created 512 atoms + Time spent = 0.000348091 secs + +mass * 28.06 + +velocity all create $t 5287287 mom yes rot yes dist gaussian +velocity all create 1800 5287287 mom yes rot yes dist gaussian + +# Equilibrate using Stillinger-Weber model for silicon + +pair_style sw +pair_coeff * * Si.sw Si Si Si Si Si Si Si Si +Reading potential file Si.sw with DATE: 2007-06-11 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.77118 + ghost atom cutoff = 4.77118 + binsize = 2.38559, bins = 10 10 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.957 | 2.957 | 2.957 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 1800 -2220.3392 0 -2101.4457 12358.626 + 10 979.93888 -2165.9769 0 -2101.3242 14172.134 + 20 579.6159 -2139.1412 0 -2101.3085 11866.038 + 30 1027.5223 -2167.6187 0 -2101.3942 6885.6751 + 40 711.03138 -2145.0665 0 -2101.3405 6357.0866 + 50 497.18304 -2129.9748 0 -2101.3052 7137.6093 + 60 1008.411 -2162.5834 0 -2101.3804 6745.1775 + 70 947.58674 -2156.9872 0 -2101.3508 9678.1622 + 80 798.43683 -2145.8382 0 -2101.3074 12728.694 + 90 1259.2065 -2174.5324 0 -2101.3799 12033.395 + 100 1100.5203 -2161.8599 0 -2101.3468 12356.137 +Loop time of 0.0414283 on 4 procs for 100 steps with 512 atoms + +Performance: 208.553 ns/day, 0.115 hours/ns, 2413.811 timesteps/s +95.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.030011 | 0.032047 | 0.034036 | 0.8 | 77.36 +Neigh | 0.00043392 | 0.00045151 | 0.0004642 | 0.0 | 1.09 +Comm | 0.0050831 | 0.0067263 | 0.0091536 | 1.8 | 16.24 +Output | 0.00018191 | 0.00018775 | 0.00020432 | 0.0 | 0.45 +Modify | 0.00068116 | 0.0010136 | 0.001817 | 1.5 | 2.45 +Other | | 0.001002 | | | 2.42 + +Nlocal: 128 ave 132 max 126 min +Histogram: 1 2 0 0 0 0 0 0 0 1 +Nghost: 525 ave 527 max 521 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3507 ave 3596 max 3470 min +Histogram: 3 0 0 0 0 0 0 0 0 1 + +Total # of neighbors = 14028 +Ave neighs/atom = 27.3984 +Neighbor list builds = 2 +Dangerous builds = 0 + +write_restart restart.equil + +# Test Stillinger-Weber model for Cd/Te/Zn/Se/Hg/S + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + +pair_style sw +pair_coeff * * CdTeZnSeHgS0.sw Cd Zn Hg Cd Te S Se Te +Reading potential file CdTeZnSeHgS0.sw with DATE: 2013-08-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.632 + ghost atom cutoff = 5.632 + binsize = 2.816, bins = 8 8 8 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair sw, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.717 | 2.718 | 2.718 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1100.5203 -621.61663 0 -561.10352 462716.2 + 110 1478.2708 -644.61282 0 -561.16927 464567.29 + 120 1989.4577 -675.5312 0 -561.25985 486476.63 + 130 1185.4652 -620.23829 0 -561.09359 514103.86 + 140 1726.9774 -654.21952 0 -561.20676 488915.22 + 150 1863.2061 -660.66167 0 -561.21416 466985.15 + 160 1119.0313 -609.68409 0 -561.08624 471511.61 + 170 1708.2653 -646.79823 0 -561.18829 468697.42 + 180 1891.8451 -656.32585 0 -561.2042 489912.65 + 190 1345.7703 -618.29258 0 -561.09909 512364.68 + 200 1865.9507 -650.72167 0 -561.19281 491531.23 +Loop time of 0.117532 on 4 procs for 100 steps with 512 atoms + +Performance: 73.512 ns/day, 0.326 hours/ns, 850.834 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.096347 | 0.10005 | 0.10244 | 0.8 | 85.13 +Neigh | 0.000947 | 0.0010053 | 0.0011535 | 0.3 | 0.86 +Comm | 0.0098422 | 0.012949 | 0.016335 | 2.2 | 11.02 +Output | 0.00017452 | 0.00022596 | 0.00037885 | 0.0 | 0.19 +Modify | 0.00078702 | 0.0013881 | 0.0021975 | 1.6 | 1.18 +Other | | 0.001909 | | | 1.62 + +Nlocal: 128 ave 133 max 125 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 754.5 ave 759 max 748 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 4353 ave 4512 max 4252 min +Histogram: 1 0 2 0 0 0 0 0 0 1 + +Total # of neighbors = 17412 +Ave neighs/atom = 34.0078 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Vashishta model for In/P + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + +pair_style vashishta +pair_coeff * * InP.vashishta In In In In P P P P +Reading potential file InP.vashishta with DATE: 2015-10-14 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7 + ghost atom cutoff = 7 + binsize = 3.5, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.739 | 2.739 | 2.739 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1100.5203 -1495.2135 0 -1434.7004 357102.51 + 110 1238.7371 -1502.5372 0 -1434.7528 348870.19 + 120 1409.575 -1511.3137 0 -1434.7612 336831.6 + 130 1081.541 -1487.5554 0 -1434.6881 339244.71 + 140 1484.7455 -1512.0076 0 -1434.7646 313026.51 + 150 1263.0321 -1494.834 0 -1434.7018 306496.02 + 160 1253.4363 -1492.1804 0 -1434.7025 290683.01 + 170 1536.7348 -1508.3735 0 -1434.7312 261755.69 + 180 1342.0478 -1493.0615 0 -1434.6754 248519.54 + 190 1457.921 -1498.4355 0 -1434.6991 223607.39 + 200 1499.5384 -1498.7005 0 -1434.6898 204647.17 +Loop time of 0.060006 on 4 procs for 100 steps with 512 atoms + +Performance: 143.986 ns/day, 0.167 hours/ns, 1666.501 timesteps/s +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.043862 | 0.047754 | 0.04964 | 1.0 | 79.58 +Neigh | 0.0018079 | 0.0018883 | 0.0019724 | 0.1 | 3.15 +Comm | 0.0067413 | 0.0083464 | 0.011978 | 2.3 | 13.91 +Output | 0.00018859 | 0.00029892 | 0.00062919 | 0.0 | 0.50 +Modify | 0.00088429 | 0.0011829 | 0.0014911 | 0.8 | 1.97 +Other | | 0.0005357 | | | 0.89 + +Nlocal: 128 ave 129 max 127 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 992.75 ave 1001 max 987 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 9116 ave 9213 max 9051 min +Histogram: 1 0 1 1 0 0 0 0 0 1 + +Total # of neighbors = 36464 +Ave neighs/atom = 71.2188 +Neighbor list builds = 4 +Dangerous builds = 0 + +# Test Tersoff model for B/N/C + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + +variable fac equal 0.6 +change_box all x scale ${fac} y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale ${fac} z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale ${fac} remap +change_box all x scale 0.6 y scale 0.6 z scale 0.6 remap + orthogonal box = (4.3448 0 0) to (17.3792 21.724 21.724) + orthogonal box = (4.3448 4.3448 0) to (17.3792 17.3792 21.724) + orthogonal box = (4.3448 4.3448 4.3448) to (17.3792 17.3792 17.3792) + +pair_style tersoff +pair_coeff * * BNC.tersoff N N N C B B C B +Reading potential file BNC.tersoff with DATE: 2013-03-21 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.1 + ghost atom cutoff = 3.1 + binsize = 1.55, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.699 | 2.699 | 2.699 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1100.5203 -3252.8699 0 -3192.3567 1930742.5 + 110 1858.7735 -3301.1227 0 -3192.8403 1901753.1 + 120 1107.7693 -3248.8236 0 -3192.2522 1953649.4 + 130 1315.4397 -3260.1471 0 -3192.2616 1898713.9 + 140 1541.4371 -3273.1832 0 -3192.41 1887352.3 + 150 1424.7104 -3262.9648 0 -3192.216 1960688.1 + 160 1291.2932 -3251.5548 0 -3192.0201 1914541.2 + 170 1719.1133 -3277.7936 0 -3192.33 1893926 + 180 1312.8066 -3248.6914 0 -3192.1477 1921417.4 + 190 1481.3472 -3257.1585 0 -3191.8991 1927045.6 + 200 1615.282 -3263.8377 0 -3192.055 1920616.3 +Loop time of 0.0635643 on 4 procs for 100 steps with 512 atoms + +Performance: 135.925 ns/day, 0.177 hours/ns, 1573.210 timesteps/s +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.051391 | 0.053262 | 0.05459 | 0.6 | 83.79 +Neigh | 0.00052404 | 0.00052798 | 0.00053144 | 0.0 | 0.83 +Comm | 0.0063059 | 0.0079132 | 0.0095143 | 1.5 | 12.45 +Output | 0.00017905 | 0.00029147 | 0.00062609 | 0.0 | 0.46 +Modify | 0.00064421 | 0.00096625 | 0.0012674 | 0.0 | 1.52 +Other | | 0.0006039 | | | 0.95 + +Nlocal: 128 ave 131 max 125 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 526.75 ave 532 max 523 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3646.5 ave 3722 max 3567 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 14586 +Ave neighs/atom = 28.4883 +Neighbor list builds = 2 +Dangerous builds = 0 + +# Test Tersoff/Mod model for Si + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms + +pair_style tersoff/mod +pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si +Reading potential file Si.tersoff.mod with DATE: 2013-07-26 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.3 + ghost atom cutoff = 4.3 + binsize = 2.15, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.701 | 2.701 | 2.701 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1100.5203 -2308.936 0 -2248.4229 18087.231 + 110 821.82813 -2288.8477 0 -2248.3856 21245.995 + 120 1082.3774 -2304.2287 0 -2248.4366 15467.483 + 130 995.26561 -2296.2957 0 -2248.4145 16341.517 + 140 826.97009 -2283.3692 0 -2248.3897 19123.5 + 150 1048.4178 -2296.0496 0 -2248.4172 15060.312 + 160 1101.7884 -2297.2417 0 -2248.426 15070.879 + 170 859.48562 -2279.1747 0 -2248.383 21416.479 + 180 1041.679 -2289.2303 0 -2248.4038 19572.707 + 190 1278.0514 -2302.2822 0 -2248.4257 16006.173 + 200 1097.0682 -2287.8121 0 -2248.3929 20906.774 +Loop time of 0.046846 on 4 procs for 100 steps with 512 atoms + +Performance: 184.434 ns/day, 0.130 hours/ns, 2134.653 timesteps/s +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.037434 | 0.039142 | 0.041109 | 0.7 | 83.55 +Neigh | 0.0005877 | 0.00059921 | 0.00061464 | 0.0 | 1.28 +Comm | 0.0036416 | 0.0055436 | 0.0073476 | 1.8 | 11.83 +Output | 0.00016212 | 0.00027066 | 0.00059533 | 0.0 | 0.58 +Modify | 0.00063038 | 0.00065678 | 0.00067234 | 0.0 | 1.40 +Other | | 0.0006335 | | | 1.35 + +Nlocal: 128 ave 131 max 126 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 518 ave 525 max 513 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2202 ave 2257 max 2175 min +Histogram: 1 1 1 0 0 0 0 0 0 1 + +Total # of neighbors = 8808 +Ave neighs/atom = 17.2031 +Neighbor list builds = 3 +Dangerous builds = 0 + +# Test Tersoff/Mod/C model for Si + +clear + using 1 OpenMP thread(s) per MPI task +read_restart restart.equil + restoring atom style atomic from restart + orthogonal box = (0 0 0) to (21.724 21.724 21.724) + 1 by 2 by 2 MPI processor grid + pair style sw stores no restart info + 512 atoms +newton on on +pair_style tersoff/mod/c +pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si +Reading potential file Si.tersoff.modc with DATE: 2016-11-09 + +thermo 10 +fix 1 all nvt temp $t $t 0.1 +fix 1 all nvt temp 1800 $t 0.1 +fix 1 all nvt temp 1800 1800 0.1 +Resetting global fix info from restart file: + fix style: nvt, fix ID: 1 +fix_modify 1 energy yes +timestep 1.0e-3 +neighbor 1.0 bin +neigh_modify every 1 delay 10 check yes +run 100 +All restart file global fix info was re-assigned +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.20569 + ghost atom cutoff = 4.20569 + binsize = 2.10285, bins = 11 11 11 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/mod/c, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.701 | 2.701 | 2.701 Mbytes +Step Temp E_pair E_mol TotEng Press + 100 1100.5203 -2308.5955 0 -2248.0824 20775.991 + 110 813.33618 -2287.9469 0 -2248.04 22564.16 + 120 1100.0902 -2305.051 0 -2248.092 17540.971 + 130 1022.9471 -2297.7384 0 -2248.0801 17985.336 + 140 761.99242 -2278.7251 0 -2248.0345 20462.975 + 150 1053.3973 -2296.1039 0 -2248.081 16130.559 + 160 1089.2622 -2296.1059 0 -2248.0833 15434.234 + 170 776.25788 -2273.4496 0 -2248.0321 20642.702 + 180 1016.1885 -2287.4305 0 -2248.0641 19276.936 + 190 1266.3943 -2301.3675 0 -2248.0865 16199.281 + 200 1012.4185 -2282.134 0 -2248.0423 20795.113 +Loop time of 0.0840016 on 4 procs for 100 steps with 512 atoms + +Performance: 102.855 ns/day, 0.233 hours/ns, 1190.454 timesteps/s +97.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.068133 | 0.071658 | 0.075315 | 1.0 | 85.31 +Neigh | 0.00057864 | 0.00058872 | 0.00060058 | 0.0 | 0.70 +Comm | 0.0049844 | 0.008617 | 0.012086 | 2.8 | 10.26 +Output | 0.0001626 | 0.00027418 | 0.00060463 | 0.0 | 0.33 +Modify | 0.00070477 | 0.0011689 | 0.0022428 | 1.8 | 1.39 +Other | | 0.001694 | | | 2.02 + +Nlocal: 128 ave 129 max 127 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 489.75 ave 501 max 481 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2094.5 ave 2121 max 2060 min +Histogram: 1 0 0 1 0 0 0 0 0 2 + +Total # of neighbors = 8378 +Ave neighs/atom = 16.3633 +Neighbor list builds = 3 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/vashishta/InP.vashishta b/examples/vashishta/InP.vashishta deleted file mode 100644 index 9fefd4ef195d7c2c48e116cf10aa44b725715c8a..0000000000000000000000000000000000000000 --- a/examples/vashishta/InP.vashishta +++ /dev/null @@ -1,38 +0,0 @@ -# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Branicio, Rino, Gan and Tsuzuki, J. Phys Condensed Matter 21 (2009) 095002 -# -# Vashishta potential file for InP, Branicio, Rino, Gan and Tsuzuki, -# J. Phys Condensed Matter 21 (2009) 095002 -# -# These entries are in LAMMPS "metal" units: -# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge); -# lambda1, lambda4, rc, r0, gamma = Angstroms; -# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV; -# other quantities are unitless - -# element1 element2 element3 -# H eta Zi Zj lambda1 D lambda4 -# W rc B gamma r0 C cos(theta) - -In In In 273.584 7 -1.21 -1.21 4.5 0.0 2.75 - 0.0 6.0 0.0 0.0 0.0 0.0 0.0 - -P P P 1813.06 7 1.21 1.21 4.5 52.7067 2.75 - 0.0 6.0 0.0 0.0 0.0 0.0 -0.333333333333 - -In P P 4847.09 9 1.21 -1.21 4.5 26.3533 2.75 - 270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333 - -P In In 4847.09 9 1.21 -1.21 4.5 26.3533 2.75 - 270.105 6.0 4.34967 1.0 3.55 7.0 -0.333333333333 - -In In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -In P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -P In P 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -P P In 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 diff --git a/examples/vashishta/InP.vashishta b/examples/vashishta/InP.vashishta new file mode 120000 index 0000000000000000000000000000000000000000..61b3b883595ff0050955dd1d6827e4742ff3537a --- /dev/null +++ b/examples/vashishta/InP.vashishta @@ -0,0 +1 @@ +../../potentials/InP.vashishta \ No newline at end of file diff --git a/examples/vashishta/SiO.1990.vashishta b/examples/vashishta/SiO.1990.vashishta deleted file mode 100644 index f0f9ab354f3411c9907f4aaaaf9d1fd1e5fbbfa9..0000000000000000000000000000000000000000 --- a/examples/vashishta/SiO.1990.vashishta +++ /dev/null @@ -1,41 +0,0 @@ -# DATE: 2015-10-14 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, Phys. Rev. B 41, 12197 (1990). -# -# Vashishta potential file for SiO2, P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjo, -# Phys. Rev. B 41, 12197 (1990). -# -# These parameters, some inferred indirectly, give a good -# match to the energy-volume curve for alpha-quartz in Fig. 2 of the paper. -# -# These entries are in LAMMPS "metal" units: -# H = eV*Angstroms^eta; Zi, Zj = |e| (e = electronic charge); -# lambda1, lambda4, rc, r0, gamma = Angstroms; -# D = eV*Angstroms^4; W = eV*Angstroms^6; B = eV; -# other quantities are unitless -# -# element1 element2 element3 -# H eta Zi Zj lambda1 D lambda4 -# W rc B gamma r0 C cos(theta) - -Si Si Si 0.82023 11 1.6 1.6 999 0.0 4.43 - 0.0 10.0 0.0 0.0 0.0 0.0 0.0 - -O O O 743.848 7 -0.8 -0.8 999 22.1179 4.43 - 0.0 10.0 0.0 0.0 0.0 0.0 0.0 - -O Si Si 163.859 9 -0.8 1.6 999 44.2357 4.43 - 0.0 10.0 20.146 1.0 2.60 0.0 -0.77714596 - -Si O O 163.859 9 1.6 -0.8 999 44.2357 4.43 - 0.0 10.0 5.0365 1.0 2.60 0.0 -0.333333333333 - -Si O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -Si Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -O Si O 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - -O O Si 0.0 0.0 0.0 0.0 0.0 0.0 0.0 - 0.0 0.0 0.0 0.0 0.0 0.0 0.0 diff --git a/examples/vashishta/SiO.1990.vashishta b/examples/vashishta/SiO.1990.vashishta new file mode 120000 index 0000000000000000000000000000000000000000..ae56b2bf2663fc0c4c8e4772f888ef039d19aab4 --- /dev/null +++ b/examples/vashishta/SiO.1990.vashishta @@ -0,0 +1 @@ +../../potentials/SiO.1990.vashishta \ No newline at end of file diff --git a/examples/vashishta/log.5Oct16.indiumphosphide.g++.1 b/examples/vashishta/log.27Nov18.vashishta.inp.g++.1 similarity index 85% rename from examples/vashishta/log.5Oct16.indiumphosphide.g++.1 rename to examples/vashishta/log.27Nov18.vashishta.inp.g++.1 index 3887d186ffc8bb074dced68bf5e4653fe597f080..158cf0b832cd71f1c25ec88c384046e087f43eb7 100644 --- a/examples/vashishta/log.5Oct16.indiumphosphide.g++.1 +++ b/examples/vashishta/log.27Nov18.vashishta.inp.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # calculate the energy volume curve for InP zincblende # define volume range and filename @@ -39,6 +40,7 @@ Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 Created 8 atoms + Time spent = 0.000331879 secs mass 1 114.76 mass 2 30.98 @@ -82,19 +84,24 @@ change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 -Memory usage per processor = 2.31867 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/nsq + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -24.633958 315900.5 160.72 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +104.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -140,13 +147,13 @@ change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -24.773834 306658.04 161.44 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -156,7 +163,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -192,13 +199,13 @@ change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -24.909615 297676.86 162.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -208,7 +215,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -244,13 +251,13 @@ change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.041417 288949.17 162.88 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -260,7 +267,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -296,13 +303,13 @@ change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.169352 280467.46 163.6 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -312,7 +319,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -348,13 +355,13 @@ change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.29353 272224.44 164.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -364,7 +371,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -400,13 +407,13 @@ change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.001458 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.414056 264213.09 165.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -416,7 +423,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -452,13 +459,13 @@ change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.531033 256426.58 165.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -468,7 +475,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -504,13 +511,13 @@ change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.644559 248858.32 166.48 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -520,7 +527,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -556,13 +563,13 @@ change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.754685 240961.62 167.2 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -572,7 +579,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -608,13 +615,13 @@ change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.861049 232444.2 167.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -624,7 +631,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -660,13 +667,13 @@ change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -25.963633 224145.09 168.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -676,7 +683,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -712,13 +719,13 @@ change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.062537 216058.21 169.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -728,7 +735,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -764,13 +771,13 @@ change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.157853 208177.66 170.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -780,7 +787,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -816,13 +823,13 @@ change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.249672 200497.73 170.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -832,7 +839,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -868,13 +875,13 @@ change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.338085 193012.87 171.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -884,7 +891,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -920,13 +927,13 @@ change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.423176 185717.71 172.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -936,7 +943,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -972,13 +979,13 @@ change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.505031 178607.07 172.96 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -988,7 +995,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1024,13 +1031,13 @@ change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.583731 171675.89 173.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1040,7 +1047,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1076,13 +1083,13 @@ change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.659356 164919.29 174.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1092,7 +1099,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1128,13 +1135,13 @@ change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.731982 158332.52 175.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1144,7 +1151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1180,13 +1187,13 @@ change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.801686 151911 175.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1196,7 +1203,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1232,13 +1239,13 @@ change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.868541 145650.26 176.56 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1248,7 +1255,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1284,13 +1291,13 @@ change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.932617 139545.98 177.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1300,7 +1307,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1336,13 +1343,13 @@ change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -26.993984 133593.97 178 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1352,7 +1359,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1388,13 +1395,13 @@ change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.05271 127790.17 178.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1404,7 +1411,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1440,13 +1447,13 @@ change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.108861 122130.61 179.44 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1456,7 +1463,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1492,13 +1499,13 @@ change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.1625 116611.48 180.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1508,7 +1515,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1544,13 +1551,13 @@ change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.213689 111229.06 180.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1560,7 +1567,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1596,13 +1603,13 @@ change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.26249 105979.74 181.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1612,7 +1619,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1648,13 +1655,13 @@ change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.308961 100860.02 182.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1664,7 +1671,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1700,13 +1707,13 @@ change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.353159 95866.497 183.04 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1716,7 +1723,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1752,13 +1759,13 @@ change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.395142 90995.879 183.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1768,7 +1775,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1804,13 +1811,13 @@ change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.434962 86244.961 184.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1820,7 +1827,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1856,13 +1863,13 @@ change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.472674 81610.631 185.2 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1872,7 +1879,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1908,13 +1915,13 @@ change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.508329 77089.868 185.92 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1924,7 +1931,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1960,13 +1967,13 @@ change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.541977 72679.738 186.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1976,7 +1983,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2012,13 +2019,13 @@ change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.001284 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.573668 68377.392 187.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2028,7 +2035,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2064,13 +2071,13 @@ change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.603449 64180.061 188.08 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2080,7 +2087,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2116,13 +2123,13 @@ change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.631367 60085.056 188.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2132,7 +2139,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2168,13 +2175,13 @@ change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.657467 56089.763 189.52 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2184,7 +2191,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2220,13 +2227,13 @@ change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.001264 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.681794 52191.643 190.24 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2236,7 +2243,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2272,13 +2279,13 @@ change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.70439 48388.229 190.96 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2288,7 +2295,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2324,13 +2331,13 @@ change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.725298 44677.122 191.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2340,7 +2347,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2376,13 +2383,13 @@ change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.744558 41055.991 192.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2392,7 +2399,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2428,13 +2435,13 @@ change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.762211 37522.57 193.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2444,7 +2451,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2480,13 +2487,13 @@ change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.778295 34074.656 193.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2496,7 +2503,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2532,13 +2539,13 @@ change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.792849 30710.109 194.56 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2548,7 +2555,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2584,13 +2591,13 @@ change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.805909 27426.844 195.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2600,7 +2607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2636,13 +2643,13 @@ change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.817512 24222.838 196 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2652,7 +2659,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2688,13 +2695,13 @@ change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.827692 21096.12 196.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2704,7 +2711,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2740,13 +2747,13 @@ change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.836484 18044.775 197.44 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2756,7 +2763,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2792,13 +2799,13 @@ change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.843921 15066.941 198.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2808,7 +2815,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2844,13 +2851,13 @@ change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.850036 12160.805 198.88 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2860,7 +2867,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2896,13 +2903,13 @@ change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.854861 9324.604 199.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +279.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2912,7 +2919,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2948,13 +2955,13 @@ change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.858427 6556.6223 200.32 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2964,7 +2971,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3000,13 +3007,13 @@ change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.860764 3855.1909 201.04 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3016,7 +3023,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3052,13 +3059,13 @@ change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.861902 1218.6858 201.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3068,7 +3075,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3104,13 +3111,13 @@ change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.861869 -1354.4738 202.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3120,7 +3127,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3156,13 +3163,13 @@ change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.860694 -3865.8261 203.2 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3172,7 +3179,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3208,13 +3215,13 @@ change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.858404 -6316.8685 203.92 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3224,7 +3231,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3260,13 +3267,13 @@ change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.855025 -8709.0584 204.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3276,7 +3283,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3312,13 +3319,13 @@ change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.850585 -11043.815 205.36 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3328,7 +3335,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3364,13 +3371,13 @@ change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.845108 -13322.519 206.08 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3380,7 +3387,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3416,13 +3423,13 @@ change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.838619 -15546.516 206.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3432,7 +3439,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3468,13 +3475,13 @@ change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.831143 -17717.116 207.52 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3484,7 +3491,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3520,13 +3527,13 @@ change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.822703 -19835.593 208.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3536,7 +3543,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3572,13 +3579,13 @@ change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.813323 -21903.19 208.96 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3588,7 +3595,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3624,13 +3631,13 @@ change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.803024 -23921.116 209.68 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3640,7 +3647,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3676,13 +3683,13 @@ change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.79183 -25890.55 210.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3692,7 +3699,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3728,13 +3735,13 @@ change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.779761 -27812.639 211.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +279.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3744,7 +3751,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3780,13 +3787,13 @@ change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.76684 -29688.502 211.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3796,7 +3803,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3832,13 +3839,13 @@ change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.753085 -31519.227 212.56 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3848,7 +3855,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3884,13 +3891,13 @@ change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.738517 -33305.877 213.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3900,7 +3907,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3936,13 +3943,13 @@ change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.723157 -35049.484 214 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3952,7 +3959,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3988,13 +3995,13 @@ change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.707022 -36751.057 214.72 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4004,7 +4011,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4040,13 +4047,13 @@ change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.690132 -38411.578 215.44 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4056,7 +4063,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4092,13 +4099,13 @@ change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.672509 -39943.013 216.16 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4108,7 +4115,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4144,13 +4151,13 @@ change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.654292 -41126.388 216.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4160,7 +4167,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4196,13 +4203,13 @@ change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.635551 -42275.674 217.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4212,7 +4219,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4248,13 +4255,13 @@ change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.6163 -43391.705 218.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4264,7 +4271,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4300,13 +4307,13 @@ change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.596556 -44475.291 219.04 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4316,7 +4323,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4352,13 +4359,13 @@ change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.576332 -45527.226 219.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4368,7 +4375,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4404,13 +4411,13 @@ change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.555642 -46548.278 220.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4420,7 +4427,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4456,13 +4463,13 @@ change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.5345 -47539.201 221.2 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4472,7 +4479,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4508,13 +4515,13 @@ change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.512919 -48500.725 221.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4524,7 +4531,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4560,13 +4567,13 @@ change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.490913 -49433.564 222.64 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4576,7 +4583,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4612,13 +4619,13 @@ change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.468494 -50338.414 223.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4628,7 +4635,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4664,13 +4671,13 @@ change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.445674 -51215.952 224.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4680,7 +4687,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4716,13 +4723,13 @@ change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.422466 -52066.839 224.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4732,7 +4739,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4768,13 +4775,13 @@ change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.398881 -52891.72 225.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4784,7 +4791,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4820,13 +4827,13 @@ change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.374932 -53691.221 226.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4836,7 +4843,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4872,13 +4879,13 @@ change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.350628 -54465.955 226.96 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4888,7 +4895,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4924,13 +4931,13 @@ change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.325983 -55216.518 227.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4940,7 +4947,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4976,13 +4983,13 @@ change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.301005 -55943.493 228.4 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4992,7 +4999,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5028,13 +5035,13 @@ change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.275705 -56647.446 229.12 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5044,7 +5051,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5080,13 +5087,13 @@ change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.250095 -57328.932 229.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5096,7 +5103,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5132,13 +5139,13 @@ change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.224183 -57988.489 230.56 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5148,7 +5155,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5184,13 +5191,13 @@ change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.197979 -58626.644 231.28 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5200,7 +5207,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5236,13 +5243,13 @@ change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.95 | 2.95 | 2.95 Mbytes Step Temp PotEng Press Volume 0 0 -27.171493 -59243.909 232 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5252,7 +5259,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/vashishta/log.5Oct16.vashishta.inp.g++.4 b/examples/vashishta/log.27Nov18.vashishta.inp.g++.4 similarity index 87% rename from examples/vashishta/log.5Oct16.vashishta.inp.g++.4 rename to examples/vashishta/log.27Nov18.vashishta.inp.g++.4 index c914a530c2f545635ea7a7bed7175dcd29d094ff..22c58edfeff2edc74638b588cad52b1d60dd28e4 100644 --- a/examples/vashishta/log.5Oct16.vashishta.inp.g++.4 +++ b/examples/vashishta/log.27Nov18.vashishta.inp.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # calculate the energy volume curve for InP zincblende # define volume range and filename @@ -39,6 +40,7 @@ Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 Created 8 atoms + Time spent = 0.00030756 secs mass 1 114.76 mass 2 30.98 @@ -82,19 +84,24 @@ change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 -Memory usage per processor = 2.33394 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/nsq + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -24.633958 315900.5 160.72 -Loop time of 2.5034e-05 on 4 procs for 0 steps with 8 atoms +Loop time of 2.14577e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +81.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -104,7 +111,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.503e-05 | | |100.00 +Other | | 2.146e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -140,13 +147,13 @@ change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -24.773834 306658.04 161.44 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 3.01003e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +65.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -156,7 +163,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 3.01e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -192,13 +199,13 @@ change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -24.909615 297676.86 162.16 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 2.8193e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +64.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -208,7 +215,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 2.819e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -244,13 +251,13 @@ change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.041417 288949.17 162.88 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +129.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -260,7 +267,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -296,13 +303,13 @@ change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.169352 280467.46 163.6 Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +94.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -348,13 +355,13 @@ change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.29353 272224.44 164.32 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -364,7 +371,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -400,13 +407,13 @@ change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.001458 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.414056 264213.09 165.04 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +127.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -416,7 +423,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -452,13 +459,13 @@ change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.531033 256426.58 165.76 Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -504,13 +511,13 @@ change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.644559 248858.32 166.48 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +101.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -520,7 +527,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.729e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -556,13 +563,13 @@ change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.754685 240961.62 167.2 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -572,7 +579,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -608,13 +615,13 @@ change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.861049 232444.2 167.92 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +121.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -624,7 +631,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -660,13 +667,13 @@ change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -25.963633 224145.09 168.64 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -676,7 +683,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -712,13 +719,13 @@ change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.062537 216058.21 169.36 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +91.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -728,7 +735,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -764,13 +771,13 @@ change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.157853 208177.66 170.08 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +124.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -780,7 +787,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -816,13 +823,13 @@ change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.249672 200497.73 170.8 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +121.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -832,7 +839,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -868,13 +875,13 @@ change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.338085 193012.87 171.52 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +121.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -884,7 +891,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -920,13 +927,13 @@ change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.423176 185717.71 172.24 -Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.3113e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +114.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -936,7 +943,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.252e-06 | | |100.00 +Other | | 1.311e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -972,13 +979,13 @@ change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.505031 178607.07 172.96 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -988,7 +995,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1024,13 +1031,13 @@ change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.583731 171675.89 173.68 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +125.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1040,7 +1047,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1076,13 +1083,13 @@ change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.659356 164919.29 174.4 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +91.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1092,7 +1099,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1128,13 +1135,13 @@ change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.731982 158332.52 175.12 Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +119.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1180,13 +1187,13 @@ change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.801686 151911 175.84 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1196,7 +1203,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1232,13 +1239,13 @@ change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.868541 145650.26 176.56 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +100.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1248,7 +1255,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1284,13 +1291,13 @@ change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.932617 139545.98 177.28 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1300,7 +1307,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1336,13 +1343,13 @@ change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -26.993984 133593.97 178 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +124.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1352,7 +1359,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1388,13 +1395,13 @@ change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.05271 127790.17 178.72 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1404,7 +1411,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1440,13 +1447,13 @@ change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.108861 122130.61 179.44 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +117.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1456,7 +1463,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1492,13 +1499,13 @@ change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.1625 116611.48 180.16 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +129.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1508,7 +1515,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1544,13 +1551,13 @@ change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.213689 111229.06 180.88 Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +118.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1596,13 +1603,13 @@ change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.26249 105979.74 181.6 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1612,7 +1619,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1648,13 +1655,13 @@ change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.308961 100860.02 182.32 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1664,7 +1671,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1700,13 +1707,13 @@ change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.353159 95866.497 183.04 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +101.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1716,7 +1723,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.729e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1752,13 +1759,13 @@ change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.395142 90995.879 183.76 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1768,7 +1775,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1804,13 +1811,13 @@ change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.434962 86244.961 184.48 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1820,7 +1827,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1856,13 +1863,13 @@ change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.472674 81610.631 185.2 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1872,7 +1879,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1908,13 +1915,13 @@ change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.508329 77089.868 185.92 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +100.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1924,7 +1931,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1960,13 +1967,13 @@ change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.541977 72679.738 186.64 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1976,7 +1983,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2012,13 +2019,13 @@ change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.001284 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.573668 68377.392 187.36 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +131.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2028,7 +2035,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2064,13 +2071,13 @@ change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.603449 64180.061 188.08 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.3113e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +152.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2080,7 +2087,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.311e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2116,13 +2123,13 @@ change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.631367 60085.056 188.8 -Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +102.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2132,7 +2139,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.252e-06 | | |100.00 +Other | | 2.205e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2168,13 +2175,13 @@ change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.657467 56089.763 189.52 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2184,7 +2191,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2220,13 +2227,13 @@ change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.001264 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.681794 52191.643 190.24 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2236,7 +2243,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2272,13 +2279,13 @@ change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.70439 48388.229 190.96 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2288,7 +2295,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2324,13 +2331,13 @@ change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.725298 44677.122 191.68 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +111.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2340,7 +2347,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2376,13 +2383,13 @@ change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.744558 41055.991 192.4 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2392,7 +2399,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2428,13 +2435,13 @@ change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.762211 37522.57 193.12 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +121.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2444,7 +2451,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2480,13 +2487,13 @@ change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.778295 34074.656 193.84 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2496,7 +2503,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2532,13 +2539,13 @@ change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.792849 30710.109 194.56 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +117.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2548,7 +2555,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2584,13 +2591,13 @@ change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.805909 27426.844 195.28 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +125.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2600,7 +2607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2636,13 +2643,13 @@ change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.817512 24222.838 196 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2652,7 +2659,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2688,13 +2695,13 @@ change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.827692 21096.12 196.72 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2704,7 +2711,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2740,13 +2747,13 @@ change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.836484 18044.775 197.44 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +122.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2756,7 +2763,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2792,13 +2799,13 @@ change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.843921 15066.941 198.16 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2808,7 +2815,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2844,13 +2851,13 @@ change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.850036 12160.805 198.88 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +129.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2860,7 +2867,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2896,13 +2903,13 @@ change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.854861 9324.604 199.6 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2912,7 +2919,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2948,13 +2955,13 @@ change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.858427 6556.6223 200.32 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +93.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2964,7 +2971,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3000,13 +3007,13 @@ change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.860764 3855.1909 201.04 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 2.02656e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3016,7 +3023,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 2.027e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3052,13 +3059,13 @@ change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.861902 1218.6858 201.76 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3068,7 +3075,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3104,13 +3111,13 @@ change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.861869 -1354.4738 202.48 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3120,7 +3127,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3156,13 +3163,13 @@ change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.860694 -3865.8261 203.2 -Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +111.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3172,7 +3179,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.252e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3208,13 +3215,13 @@ change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.858404 -6316.8685 203.92 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3224,7 +3231,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3260,13 +3267,13 @@ change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.855025 -8709.0584 204.64 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +69.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3276,7 +3283,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3312,13 +3319,13 @@ change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.850585 -11043.815 205.36 -Loop time of 5.00679e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -4993.2% CPU use with 4 MPI tasks x no OpenMP threads +118.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3328,7 +3335,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.007e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3364,13 +3371,13 @@ change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.845108 -13322.519 206.08 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +121.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3380,7 +3387,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3416,13 +3423,13 @@ change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.838619 -15546.516 206.8 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3432,7 +3439,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3468,13 +3475,13 @@ change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.831143 -17717.116 207.52 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3484,7 +3491,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3520,13 +3527,13 @@ change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.822703 -19835.593 208.24 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +121.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3536,7 +3543,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3572,13 +3579,13 @@ change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.813323 -21903.19 208.96 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +117.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3588,7 +3595,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3624,13 +3631,13 @@ change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.803024 -23921.116 209.68 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3640,7 +3647,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3676,13 +3683,13 @@ change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.79183 -25890.55 210.4 -Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3692,7 +3699,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.252e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3728,13 +3735,13 @@ change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.779761 -27812.639 211.12 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3744,7 +3751,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3780,13 +3787,13 @@ change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.76684 -29688.502 211.84 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +117.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3796,7 +3803,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3832,13 +3839,13 @@ change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.753085 -31519.227 212.56 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +87.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3848,7 +3855,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3884,13 +3891,13 @@ change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.738517 -33305.877 213.28 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +118.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3900,7 +3907,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3936,13 +3943,13 @@ change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.723157 -35049.484 214 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3952,7 +3959,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3988,13 +3995,13 @@ change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.707022 -36751.057 214.72 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +117.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4004,7 +4011,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4040,13 +4047,13 @@ change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.690132 -38411.578 215.44 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +83.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4056,7 +4063,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4092,13 +4099,13 @@ change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.672509 -39943.013 216.16 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +122.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4108,7 +4115,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4144,13 +4151,13 @@ change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.654292 -41126.388 216.88 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +129.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4160,7 +4167,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4196,13 +4203,13 @@ change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.635551 -42275.674 217.6 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4212,7 +4219,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4248,13 +4255,13 @@ change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.6163 -43391.705 218.32 -Loop time of 9.53674e-07 on 4 procs for 0 steps with 8 atoms +Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +149.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4264,7 +4271,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.669e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4300,13 +4307,13 @@ change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.596556 -44475.291 219.04 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +117.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4316,7 +4323,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4352,13 +4359,13 @@ change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.576332 -45527.226 219.76 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +87.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4368,7 +4375,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4404,13 +4411,13 @@ change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.555642 -46548.278 220.48 Loop time of 1.2517e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +119.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4456,13 +4463,13 @@ change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.5345 -47539.201 221.2 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +109.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4472,7 +4479,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4508,13 +4515,13 @@ change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.512919 -48500.725 221.92 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.96695e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +127.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4524,7 +4531,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.967e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4560,13 +4567,13 @@ change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.490913 -49433.564 222.64 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +131.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4576,7 +4583,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.907e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4612,13 +4619,13 @@ change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.468494 -50338.414 223.36 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4628,7 +4635,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4664,13 +4671,13 @@ change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.445674 -51215.952 224.08 -Loop time of 3.57628e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +145.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4680,7 +4687,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.576e-06 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4716,13 +4723,13 @@ change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.422466 -52066.839 224.8 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +86.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4732,7 +4739,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.729e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4768,13 +4775,13 @@ change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.398881 -52891.72 225.52 -Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4784,7 +4791,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.431e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4820,13 +4827,13 @@ change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.374932 -53691.221 226.24 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4836,7 +4843,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4872,13 +4879,13 @@ change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.350628 -54465.955 226.96 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4888,7 +4895,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4924,13 +4931,13 @@ change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.325983 -55216.518 227.68 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +100.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4940,7 +4947,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4976,13 +4983,13 @@ change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.301005 -55943.493 228.4 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +127.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4992,7 +4999,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5028,13 +5035,13 @@ change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.275705 -56647.446 229.12 -Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +100.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5044,7 +5051,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.848e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5080,13 +5087,13 @@ change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.250095 -57328.932 229.84 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +122.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5096,7 +5103,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5132,13 +5139,13 @@ change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.224183 -57988.489 230.56 -Loop time of 1.19209e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.78814e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +125.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5148,7 +5155,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 1.788e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5184,13 +5191,13 @@ change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.197979 -58626.644 231.28 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +124.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5200,7 +5207,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5236,13 +5243,13 @@ change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.33394 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 2.965 | 2.965 | 2.965 Mbytes Step Temp PotEng Press Volume 0 0 -27.171493 -59243.909 232 Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total diff --git a/examples/vashishta/log.5Oct16.vashishta.sio2.g++.1 b/examples/vashishta/log.27Nov18.vashishta.sio2.g++.1 similarity index 70% rename from examples/vashishta/log.5Oct16.vashishta.sio2.g++.1 rename to examples/vashishta/log.27Nov18.vashishta.sio2.g++.1 index a76309d77655757d03c10ce9e739bbd69e15c0ed..b1bd70d1bf4d9719ed86f9971c247a8d27ed2b84 100644 --- a/examples/vashishta/log.5Oct16.vashishta.sio2.g++.1 +++ b/examples/vashishta/log.27Nov18.vashishta.sio2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # test Vashishta potential for quartz units metal @@ -16,6 +17,7 @@ replicate 4 4 4 triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) 1 by 1 by 1 MPI processor grid 576 atoms + Time spent = 0.000259161 secs velocity all create 2000.0 277387 mom yes displace_atoms all move 0.05 0.9 0.4 units box @@ -35,13 +37,18 @@ timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.3 ghost atom cutoff = 10.3 - binsize = 5.15 -> bins = 6 4 5 -Memory usage per processor = 2.54081 Mbytes + binsize = 5.15, bins = 6 4 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.677 | 3.677 | 3.677 Mbytes Step Temp E_pair E_mol TotEng Press 0 2000 -5280.875 0 -5132.2259 -20502.321 10 895.65237 -5198.402 0 -5131.833 419.34676 @@ -54,20 +61,20 @@ Step Temp E_pair E_mol TotEng Press 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675 90 912.75535 -5199.651 0 -5131.8108 2715.5897 100 998.97588 -5206.1008 0 -5131.8523 6024.3651 -Loop time of 2.13995 on 1 procs for 100 steps with 576 atoms +Loop time of 1.20228 on 1 procs for 100 steps with 576 atoms -Performance: 4.037 ns/day, 5.944 hours/ns, 46.730 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 7.186 ns/day, 3.340 hours/ns, 83.176 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.0601 | 2.0601 | 2.0601 | 0.0 | 96.27 -Neigh | 0.074257 | 0.074257 | 0.074257 | 0.0 | 3.47 -Comm | 0.0039079 | 0.0039079 | 0.0039079 | 0.0 | 0.18 -Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 -Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.04 -Other | | 0.0006473 | | | 0.03 +Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 92.67 +Neigh | 0.081275 | 0.081275 | 0.081275 | 0.0 | 6.76 +Comm | 0.0051043 | 0.0051043 | 0.0051043 | 0.0 | 0.42 +Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 +Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07 +Other | | 0.0006804 | | | 0.06 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -83,4 +90,4 @@ Ave neighs/atom = 365.399 Neighbor list builds = 10 Dangerous builds = 10 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/vashishta/log.5Oct16.sio2.g++.4 b/examples/vashishta/log.27Nov18.vashishta.sio2.g++.4 similarity index 71% rename from examples/vashishta/log.5Oct16.sio2.g++.4 rename to examples/vashishta/log.27Nov18.vashishta.sio2.g++.4 index baa2942bd096d970aed8ef94b8843fc64b54b3b9..ebac488d79df25782fe4134ec4048cee232565ad 100644 --- a/examples/vashishta/log.5Oct16.sio2.g++.4 +++ b/examples/vashishta/log.27Nov18.vashishta.sio2.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # test Vashishta potential for quartz units metal @@ -16,6 +17,7 @@ replicate 4 4 4 triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) 2 by 1 by 2 MPI processor grid 576 atoms + Time spent = 0.000181913 secs velocity all create 2000.0 277387 mom yes displace_atoms all move 0.05 0.9 0.4 units box @@ -35,13 +37,18 @@ timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.3 ghost atom cutoff = 10.3 - binsize = 5.15 -> bins = 6 4 5 -Memory usage per processor = 2.50221 Mbytes + binsize = 5.15, bins = 6 4 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 2.851 | 2.851 | 2.851 Mbytes Step Temp E_pair E_mol TotEng Press 0 2000 -5280.875 0 -5132.2259 -20502.321 10 895.65237 -5198.402 0 -5131.833 419.34676 @@ -54,20 +61,20 @@ Step Temp E_pair E_mol TotEng Press 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675 90 912.75535 -5199.651 0 -5131.8108 2715.5897 100 998.97588 -5206.1008 0 -5131.8523 6024.3651 -Loop time of 0.595389 on 4 procs for 100 steps with 576 atoms +Loop time of 0.33693 on 4 procs for 100 steps with 576 atoms -Performance: 14.512 ns/day, 1.654 hours/ns, 167.957 timesteps/s -99.9% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 25.643 ns/day, 0.936 hours/ns, 296.798 timesteps/s +97.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.51621 | 0.52629 | 0.53686 | 1.1 | 88.39 -Neigh | 0.017571 | 0.018024 | 0.018574 | 0.3 | 3.03 -Comm | 0.038951 | 0.050033 | 0.06044 | 3.7 | 8.40 -Output | 0.00020981 | 0.00022781 | 0.00025916 | 0.1 | 0.04 -Modify | 0.00025797 | 0.00027782 | 0.00031734 | 0.1 | 0.05 -Other | | 0.0005327 | | | 0.09 +Pair | 0.28209 | 0.28996 | 0.30024 | 1.3 | 86.06 +Neigh | 0.019293 | 0.020102 | 0.021493 | 0.6 | 5.97 +Comm | 0.014259 | 0.025857 | 0.034626 | 4.9 | 7.67 +Output | 0.00024128 | 0.00035256 | 0.00068545 | 0.0 | 0.10 +Modify | 0.00024343 | 0.00025165 | 0.00026345 | 0.0 | 0.07 +Other | | 0.0004103 | | | 0.12 Nlocal: 144 ave 146 max 143 min Histogram: 2 0 0 1 0 0 0 0 0 1 diff --git a/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.1 b/examples/vashishta/log.27Nov18.vashishta.table.inp.g++.1 similarity index 85% rename from examples/vashishta/log.5Oct16.vashishta.table.inp.g++.1 rename to examples/vashishta/log.27Nov18.vashishta.table.inp.g++.1 index 2724f180901f80b33787298a74e14d101a3db36d..e6566fe3640c2ac5b38a7468be5d79085c03ea48 100644 --- a/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.1 +++ b/examples/vashishta/log.27Nov18.vashishta.table.inp.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # calculate the energy volume curve for InP zincblende # define volume range and filename @@ -39,6 +40,7 @@ Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 Created 8 atoms + Time spent = 0.0003407 secs mass 1 114.76 mass 2 30.98 @@ -82,19 +84,24 @@ change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 -Memory usage per processor = 8.42218 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta/table, perpetual + attributes: full, newton on + pair build: full/nsq + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -24.633958 315900.51 160.72 -Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -104,7 +111,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 9.537e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -140,13 +147,13 @@ change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -24.773834 306658.05 161.44 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -156,7 +163,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -192,13 +199,13 @@ change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -24.909614 297676.86 162.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -208,7 +215,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -244,13 +251,13 @@ change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.041417 288949.18 162.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -260,7 +267,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -296,13 +303,13 @@ change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.169352 280467.47 163.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -312,7 +319,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -348,13 +355,13 @@ change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.29353 272224.45 164.32 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -364,7 +371,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -400,13 +407,13 @@ change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.001458 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.414056 264213.09 165.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -416,7 +423,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -452,13 +459,13 @@ change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.531033 256426.59 165.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -468,7 +475,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -504,13 +511,13 @@ change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.644559 248858.32 166.48 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -520,7 +527,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -556,13 +563,13 @@ change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.754685 240961.63 167.2 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -572,7 +579,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -608,13 +615,13 @@ change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.861048 232444.2 167.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +3355.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -624,7 +631,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -660,13 +667,13 @@ change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -25.963633 224145.1 168.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -676,7 +683,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -712,13 +719,13 @@ change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.062537 216058.22 169.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -728,7 +735,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -764,13 +771,13 @@ change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.157852 208177.67 170.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -780,7 +787,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -816,13 +823,13 @@ change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.249672 200497.73 170.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -832,7 +839,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -868,13 +875,13 @@ change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.338085 193012.87 171.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -884,7 +891,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -920,13 +927,13 @@ change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.423176 185717.72 172.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -936,7 +943,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -972,13 +979,13 @@ change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.505031 178607.08 172.96 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -988,7 +995,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1024,13 +1031,13 @@ change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.583731 171675.9 173.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1040,7 +1047,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1076,13 +1083,13 @@ change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.659356 164919.3 174.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1092,7 +1099,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1128,13 +1135,13 @@ change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.731982 158332.53 175.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1144,7 +1151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1180,13 +1187,13 @@ change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.801686 151911 175.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1196,7 +1203,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1232,13 +1239,13 @@ change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.86854 145650.27 176.56 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1248,7 +1255,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1284,13 +1291,13 @@ change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.932617 139545.99 177.28 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1300,7 +1307,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1336,13 +1343,13 @@ change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -26.993984 133593.98 178 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1352,7 +1359,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1388,13 +1395,13 @@ change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.05271 127790.17 178.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1404,7 +1411,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1440,13 +1447,13 @@ change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.108861 122130.62 179.44 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1456,7 +1463,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1492,13 +1499,13 @@ change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.162499 116611.48 180.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1508,7 +1515,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1544,13 +1551,13 @@ change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.213689 111229.06 180.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1560,7 +1567,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1596,13 +1603,13 @@ change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.262489 105979.74 181.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1612,7 +1619,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1648,13 +1655,13 @@ change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.30896 100860.02 182.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1664,7 +1671,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1700,13 +1707,13 @@ change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.353159 95866.501 183.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1716,7 +1723,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1752,13 +1759,13 @@ change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.395142 90995.883 183.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1768,7 +1775,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1804,13 +1811,13 @@ change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.434962 86244.965 184.48 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1820,7 +1827,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1856,13 +1863,13 @@ change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.472674 81610.635 185.2 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1872,7 +1879,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1908,13 +1915,13 @@ change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.508329 77089.873 185.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1924,7 +1931,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -1960,13 +1967,13 @@ change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.541977 72679.744 186.64 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1976,7 +1983,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2012,13 +2019,13 @@ change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.001284 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.573668 68377.396 187.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2028,7 +2035,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2064,13 +2071,13 @@ change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.603449 64180.063 188.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2080,7 +2087,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2116,13 +2123,13 @@ change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.631367 60085.061 188.8 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2132,7 +2139,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2168,13 +2175,13 @@ change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.657467 56089.766 189.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2184,7 +2191,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2220,13 +2227,13 @@ change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.001264 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.681794 52191.647 190.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2236,7 +2243,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2272,13 +2279,13 @@ change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.70439 48388.232 190.96 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2288,7 +2295,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2324,13 +2331,13 @@ change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.725298 44677.126 191.68 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2340,7 +2347,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2376,13 +2383,13 @@ change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.744558 41055.991 192.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2392,7 +2399,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2428,13 +2435,13 @@ change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.762211 37522.574 193.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2444,7 +2451,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2480,13 +2487,13 @@ change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.778295 34074.66 193.84 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2496,7 +2503,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2532,13 +2539,13 @@ change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.792849 30710.111 194.56 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2548,7 +2555,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2584,13 +2591,13 @@ change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.805909 27426.844 195.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2600,7 +2607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2636,13 +2643,13 @@ change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.817512 24222.839 196 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2652,7 +2659,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2688,13 +2695,13 @@ change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.827692 21096.122 196.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2704,7 +2711,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2740,13 +2747,13 @@ change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.836484 18044.777 197.44 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2756,7 +2763,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2792,13 +2799,13 @@ change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.843921 15066.943 198.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2808,7 +2815,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2844,13 +2851,13 @@ change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.850036 12160.806 198.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2860,7 +2867,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2896,13 +2903,13 @@ change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.854861 9324.6056 199.6 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2912,7 +2919,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -2948,13 +2955,13 @@ change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.858427 6556.6252 200.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2964,7 +2971,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3000,13 +3007,13 @@ change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.860764 3855.194 201.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3016,7 +3023,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3052,13 +3059,13 @@ change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.861902 1218.687 201.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3068,7 +3075,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3104,13 +3111,13 @@ change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.861869 -1354.4715 202.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3120,7 +3127,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3156,13 +3163,13 @@ change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.860694 -3865.8233 203.2 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3172,7 +3179,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3208,13 +3215,13 @@ change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.858403 -6316.8674 203.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3224,7 +3231,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3260,13 +3267,13 @@ change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.855025 -8709.0557 204.64 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3276,7 +3283,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3312,13 +3319,13 @@ change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.850585 -11043.813 205.36 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3328,7 +3335,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3364,13 +3371,13 @@ change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.845108 -13322.517 206.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3380,7 +3387,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3416,13 +3423,13 @@ change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.838619 -15546.513 206.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3432,7 +3439,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3468,13 +3475,13 @@ change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.831143 -17717.114 207.52 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3484,7 +3491,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3520,13 +3527,13 @@ change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.822703 -19835.592 208.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3536,7 +3543,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3572,13 +3579,13 @@ change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.813323 -21903.187 208.96 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3588,7 +3595,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3624,13 +3631,13 @@ change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.803024 -23921.114 209.68 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3640,7 +3647,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3676,13 +3683,13 @@ change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.79183 -25890.548 210.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3692,7 +3699,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3728,13 +3735,13 @@ change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.779761 -27812.637 211.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3744,7 +3751,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3780,13 +3787,13 @@ change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.76684 -29688.5 211.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3796,7 +3803,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3832,13 +3839,13 @@ change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.753085 -31519.225 212.56 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3848,7 +3855,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3884,13 +3891,13 @@ change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.738517 -33305.874 213.28 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3900,7 +3907,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3936,13 +3943,13 @@ change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.723157 -35049.482 214 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3952,7 +3959,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -3988,13 +3995,13 @@ change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.707022 -36751.056 214.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4004,7 +4011,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4040,13 +4047,13 @@ change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.690132 -38411.578 215.44 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4056,7 +4063,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4092,13 +4099,13 @@ change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.672509 -39943.011 216.16 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4108,7 +4115,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4144,13 +4151,13 @@ change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.654292 -41126.386 216.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4160,7 +4167,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4196,13 +4203,13 @@ change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.635551 -42275.674 217.6 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4212,7 +4219,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4248,13 +4255,13 @@ change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.6163 -43391.703 218.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4264,7 +4271,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4300,13 +4307,13 @@ change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.596556 -44475.29 219.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4316,7 +4323,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4352,13 +4359,13 @@ change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.576332 -45527.224 219.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4368,7 +4375,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4404,13 +4411,13 @@ change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.555642 -46548.278 220.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4420,7 +4427,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4456,13 +4463,13 @@ change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.5345 -47539.199 221.2 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4472,7 +4479,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4508,13 +4515,13 @@ change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.512919 -48500.724 221.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4524,7 +4531,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4560,13 +4567,13 @@ change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.490913 -49433.563 222.64 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4576,7 +4583,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4612,13 +4619,13 @@ change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.468493 -50338.412 223.36 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4628,7 +4635,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4664,13 +4671,13 @@ change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.445674 -51215.951 224.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4680,7 +4687,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4716,13 +4723,13 @@ change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.422466 -52066.839 224.8 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4732,7 +4739,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4768,13 +4775,13 @@ change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.398881 -52891.72 225.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4784,7 +4791,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4820,13 +4827,13 @@ change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.374932 -53691.22 226.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4836,7 +4843,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4872,13 +4879,13 @@ change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.350628 -54465.954 226.96 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4888,7 +4895,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4924,13 +4931,13 @@ change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.325983 -55216.517 227.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4940,7 +4947,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -4976,13 +4983,13 @@ change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.301005 -55943.492 228.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4992,7 +4999,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5028,13 +5035,13 @@ change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.275705 -56647.446 229.12 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5044,7 +5051,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5080,13 +5087,13 @@ change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.250095 -57328.932 229.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5096,7 +5103,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5132,13 +5139,13 @@ change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.224183 -57988.488 230.56 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5148,7 +5155,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5184,13 +5191,13 @@ change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.197979 -58626.642 231.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5200,7 +5207,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -5236,13 +5243,13 @@ change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.42218 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.054 | 9.054 | 9.054 Mbytes Step Temp PotEng Press Volume 0 0 -27.171493 -59243.908 232 -Loop time of 0 on 1 procs for 0 steps with 8 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 8 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5252,7 +5259,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.4 b/examples/vashishta/log.27Nov18.vashishta.table.inp.g++.4 similarity index 85% rename from examples/vashishta/log.5Oct16.vashishta.table.inp.g++.4 rename to examples/vashishta/log.27Nov18.vashishta.table.inp.g++.4 index 528f7fbee3c5a1b52aeb5680e38f8612d9420b1f..b5bc469600951da634be27a90bd6eef16934f115 100644 --- a/examples/vashishta/log.5Oct16.vashishta.table.inp.g++.4 +++ b/examples/vashishta/log.27Nov18.vashishta.table.inp.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # calculate the energy volume curve for InP zincblende # define volume range and filename @@ -39,6 +40,7 @@ Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 Created 8 atoms + Time spent = 0.00137448 secs mass 1 114.76 mass 2 30.98 @@ -82,19 +84,24 @@ change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 -Memory usage per processor = 8.43745 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta/table, perpetual + attributes: full, newton on + pair build: full/nsq + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -24.633958 315900.51 160.72 -Loop time of 5.00679e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +90.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -104,7 +111,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.007e-06 | | |100.00 +Other | | 1.21e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -140,13 +147,13 @@ change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -24.773834 306658.05 161.44 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.23978e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -156,7 +163,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.24e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -192,13 +199,13 @@ change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -24.909614 297676.86 162.16 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.20401e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +103.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -208,7 +215,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.204e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -244,13 +251,13 @@ change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.041417 288949.18 162.88 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -260,7 +267,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.252e-05 | | |100.00 Nlocal: 2 ave 2 max 2 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -296,13 +303,13 @@ change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.169352 280467.47 163.6 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +70.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -312,7 +319,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.21e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -348,13 +355,13 @@ change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.29353 272224.45 164.32 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -364,7 +371,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.252e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -400,13 +407,13 @@ change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.001458 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.414056 264213.09 165.04 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -416,7 +423,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.21e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -452,13 +459,13 @@ change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.531033 256426.59 165.76 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -468,7 +475,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 1.252e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -504,13 +511,13 @@ change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.644559 248858.32 166.48 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2219e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -520,7 +527,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.222e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -556,13 +563,13 @@ change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.754685 240961.63 167.2 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2219e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -572,7 +579,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.222e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -608,13 +615,13 @@ change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.861048 232444.2 167.92 -Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.20997e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -624,7 +631,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.099e-06 | | |100.00 +Other | | 1.21e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -660,13 +667,13 @@ change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -25.963633 224145.1 168.64 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.21593e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +106.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -676,7 +683,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.216e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -712,13 +719,13 @@ change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.062537 216058.22 169.36 -Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.23382e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +99.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -728,7 +735,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.099e-06 | | |100.00 +Other | | 1.234e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -764,13 +771,13 @@ change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.157852 208177.67 170.08 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +103.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -780,7 +787,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.252e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -816,13 +823,13 @@ change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.249672 200497.73 170.8 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.77622e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +102.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -832,7 +839,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.776e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -868,13 +875,13 @@ change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.0014 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.338085 193012.87 171.52 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +135.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -884,7 +891,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -920,13 +927,13 @@ change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.423176 185717.72 172.24 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +129.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -936,7 +943,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -972,13 +979,13 @@ change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.505031 178607.08 172.96 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +151.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -988,7 +995,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1024,13 +1031,13 @@ change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.583731 171675.9 173.68 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +119.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1040,7 +1047,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.669e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1076,13 +1083,13 @@ change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.659356 164919.3 174.4 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.16229e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +101.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1092,7 +1099,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.162e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1128,13 +1135,13 @@ change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.731982 158332.53 175.12 -Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.28746e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +102.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1144,7 +1151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.099e-06 | | |100.00 +Other | | 1.287e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1180,13 +1187,13 @@ change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.801686 151911 175.84 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.16229e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +73.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1196,7 +1203,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.162e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1232,13 +1239,13 @@ change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.86854 145650.27 176.56 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.17421e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +70.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1248,7 +1255,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 1.174e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1284,13 +1291,13 @@ change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.932617 139545.99 177.28 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.25766e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +69.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1300,7 +1307,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.258e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1336,13 +1343,13 @@ change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -26.993984 133593.98 178 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.25766e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +93.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1352,7 +1359,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.258e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1388,13 +1395,13 @@ change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.05271 127790.17 178.72 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.16229e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +94.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1404,7 +1411,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.162e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1440,13 +1447,13 @@ change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.108861 122130.62 179.44 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.23978e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1456,7 +1463,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 1.24e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1492,13 +1499,13 @@ change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.162499 116611.48 180.16 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.2517e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +95.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1508,7 +1515,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.252e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1544,13 +1551,13 @@ change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.213689 111229.06 180.88 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.25766e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1560,7 +1567,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 1.258e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1596,13 +1603,13 @@ change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.262489 105979.74 181.6 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.18613e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1612,7 +1619,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.186e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1648,13 +1655,13 @@ change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.30896 100860.02 182.32 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 0.000160694 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1664,7 +1671,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 0.0001607 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1700,13 +1707,13 @@ change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.353159 95866.501 183.04 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.16825e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +102.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1716,7 +1723,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.168e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1752,13 +1759,13 @@ change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.395142 90995.883 183.76 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 5.47767e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +100.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1768,7 +1775,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 5.478e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1804,13 +1811,13 @@ change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.0013 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.434962 86244.965 184.48 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.15633e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +105.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1820,7 +1827,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.156e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1856,13 +1863,13 @@ change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.472674 81610.635 185.2 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.15633e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +93.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1872,7 +1879,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.156e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1908,13 +1915,13 @@ change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.508329 77089.873 185.92 -Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.15037e-05 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1924,7 +1931,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.503e-06 | | |100.00 +Other | | 1.15e-05 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -1960,13 +1967,13 @@ change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.541977 72679.744 186.64 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +139.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -1976,7 +1983,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2012,13 +2019,13 @@ change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.001284 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.573668 68377.396 187.36 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +112.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2028,7 +2035,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2064,13 +2071,13 @@ change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.603449 64180.063 188.08 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.3113e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +152.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2080,7 +2087,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.311e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2116,13 +2123,13 @@ change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.631367 60085.061 188.8 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +122.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2132,7 +2139,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2168,13 +2175,13 @@ change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.657467 56089.766 189.52 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +105.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2184,7 +2191,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2220,13 +2227,13 @@ change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.001264 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.681794 52191.647 190.24 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +106.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2236,7 +2243,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 8.464e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2272,13 +2279,13 @@ change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.70439 48388.232 190.96 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2288,7 +2295,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 8.523e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2324,13 +2331,13 @@ change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.725298 44677.126 191.68 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.64267e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +86.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2340,7 +2347,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.643e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2376,13 +2383,13 @@ change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.744558 41055.991 192.4 -Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +94.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2392,7 +2399,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.503e-06 | | |100.00 +Other | | 8.464e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2428,13 +2435,13 @@ change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.762211 37522.574 193.12 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +94.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2444,7 +2451,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.225e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2480,13 +2487,13 @@ change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.778295 34074.66 193.84 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2496,7 +2503,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 8.404e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2532,13 +2539,13 @@ change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.792849 30710.111 194.56 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.76188e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2548,7 +2555,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.762e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2584,13 +2591,13 @@ change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.805909 27426.844 195.28 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2600,7 +2607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.345e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2636,13 +2643,13 @@ change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.817512 24222.839 196 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.58307e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2652,7 +2659,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.583e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2688,13 +2695,13 @@ change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.827692 21096.122 196.72 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +106.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2704,7 +2711,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.225e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2740,13 +2747,13 @@ change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.836484 18044.777 197.44 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2756,7 +2763,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.523e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2792,13 +2799,13 @@ change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.843921 15066.943 198.16 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2808,7 +2815,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.345e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2844,13 +2851,13 @@ change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.850036 12160.806 198.88 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.72853e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +130.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2860,7 +2867,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.729e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2896,13 +2903,13 @@ change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.854861 9324.6056 199.6 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.43051e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +122.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2912,7 +2919,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -2948,13 +2955,13 @@ change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.0012 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.858427 6556.6252 200.32 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.66893e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +89.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -2964,7 +2971,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.669e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3000,13 +3007,13 @@ change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.860764 3855.194 201.04 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.96695e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +101.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3016,7 +3023,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.967e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3052,13 +3059,13 @@ change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.861902 1218.687 201.76 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +100.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3068,7 +3075,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.225e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3104,13 +3111,13 @@ change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.861869 -1354.4715 202.48 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3120,7 +3127,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 8.404e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3156,13 +3163,13 @@ change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.860694 -3865.8233 203.2 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +106.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3172,7 +3179,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.225e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3208,13 +3215,13 @@ change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.858403 -6316.8674 203.92 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.16584e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3224,7 +3231,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.166e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3260,13 +3267,13 @@ change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.855025 -8709.0557 204.64 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.10623e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +95.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3276,7 +3283,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.106e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3312,13 +3319,13 @@ change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.850585 -11043.813 205.36 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.10623e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3328,7 +3335,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 8.106e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3364,13 +3371,13 @@ change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.845108 -13322.517 206.08 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.22544e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +109.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3380,7 +3387,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.225e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3416,13 +3423,13 @@ change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.838619 -15546.513 206.8 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3432,7 +3439,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.404e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3468,13 +3475,13 @@ change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.831143 -17717.114 207.52 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +102.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3484,7 +3491,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.523e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3520,13 +3527,13 @@ change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.822703 -19835.592 208.24 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +92.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3536,7 +3543,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.345e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3572,13 +3579,13 @@ change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.813323 -21903.187 208.96 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3588,7 +3595,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3624,13 +3631,13 @@ change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.803024 -23921.114 209.68 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.16584e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3640,7 +3647,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.166e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3676,13 +3683,13 @@ change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.79183 -25890.548 210.4 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.88109e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3692,7 +3699,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.881e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3728,13 +3735,13 @@ change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.779761 -27812.637 211.12 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +101.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3744,7 +3751,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 8.404e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3780,13 +3787,13 @@ change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.76684 -29688.5 211.84 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +83.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3796,7 +3803,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3832,13 +3839,13 @@ change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.753085 -31519.225 212.56 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +145.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3848,7 +3855,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3884,13 +3891,13 @@ change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.738517 -33305.874 213.28 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.60933e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +124.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3900,7 +3907,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.609e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3936,13 +3943,13 @@ change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.723157 -35049.482 214 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 0.00103354 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -3952,7 +3959,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 0.001034 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -3988,13 +3995,13 @@ change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.707022 -36751.056 214.72 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +97.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4004,7 +4011,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 8.464e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4040,13 +4047,13 @@ change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.690132 -38411.578 215.44 -Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.04663e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4056,7 +4063,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.503e-06 | | |100.00 +Other | | 8.047e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4092,13 +4099,13 @@ change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.672509 -39943.011 216.16 -Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4108,7 +4115,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.099e-06 | | |100.00 +Other | | 8.404e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4144,13 +4151,13 @@ change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.654292 -41126.386 216.88 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.04663e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +105.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4160,7 +4167,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.047e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4196,13 +4203,13 @@ change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.635551 -42275.674 217.6 -Loop time of 2.44379e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.16584e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4212,7 +4219,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.444e-06 | | |100.00 +Other | | 8.166e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4248,13 +4255,13 @@ change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.0011 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.6163 -43391.703 218.32 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +104.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4264,7 +4271,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.345e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4300,13 +4307,13 @@ change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.596556 -44475.29 219.04 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +93.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4316,7 +4323,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4352,13 +4359,13 @@ change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.576332 -45527.224 219.76 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +56.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4368,7 +4375,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.345e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4404,13 +4411,13 @@ change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.555642 -46548.278 220.48 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4420,7 +4427,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 8.523e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4456,13 +4463,13 @@ change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.5345 -47539.199 221.2 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +106.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4472,7 +4479,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 8.464e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4508,13 +4515,13 @@ change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.512919 -48500.724 221.92 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4524,7 +4531,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4560,13 +4567,13 @@ change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.490913 -49433.563 222.64 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.58307e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +93.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4576,7 +4583,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 8.583e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4612,13 +4619,13 @@ change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.468493 -50338.412 223.36 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +134.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4628,7 +4635,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4664,13 +4671,13 @@ change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.445674 -51215.951 224.08 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +127.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4680,7 +4687,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4716,13 +4723,13 @@ change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.422466 -52066.839 224.8 -Loop time of 2.20537e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.54972e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4732,7 +4739,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.205e-06 | | |100.00 +Other | | 1.55e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4768,13 +4775,13 @@ change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.398881 -52891.72 225.52 -Loop time of 2.6226e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 1.37091e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +127.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4784,7 +4791,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.623e-06 | | |100.00 +Other | | 1.371e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4820,13 +4827,13 @@ change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.374932 -53691.22 226.24 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.52346e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4836,7 +4843,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.523e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4872,13 +4879,13 @@ change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.350628 -54465.954 226.96 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.34465e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +107.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4888,7 +4895,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.345e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4924,13 +4931,13 @@ change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.325983 -55216.517 227.68 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +105.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4940,7 +4947,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -4976,13 +4983,13 @@ change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.301005 -55943.492 228.4 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +99.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -4992,7 +4999,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5028,13 +5035,13 @@ change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.275705 -56647.446 229.12 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +108.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5044,7 +5051,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5080,13 +5087,13 @@ change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.250095 -57328.932 229.84 -Loop time of 2.5034e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +102.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5096,7 +5103,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.503e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5132,13 +5139,13 @@ change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.224183 -57988.488 230.56 -Loop time of 3.93391e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.46386e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +103.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5148,7 +5155,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.934e-06 | | |100.00 +Other | | 8.464e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5184,13 +5191,13 @@ change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.197979 -58626.642 231.28 -Loop time of 2.80142e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.40425e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +101.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5200,7 +5207,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.801e-06 | | |100.00 +Other | | 8.404e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 @@ -5236,13 +5243,13 @@ change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.0010 # no energy minimization needed for zincblende run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.43745 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.069 | 9.069 | 9.069 Mbytes Step Temp PotEng Press Volume 0 0 -27.171493 -59243.908 232 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 8 atoms +Loop time of 8.28505e-06 on 4 procs for 0 steps with 8 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +90.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -5252,7 +5259,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 8.285e-06 | | |100.00 Nlocal: 2 ave 5 max 1 min Histogram: 3 0 0 0 0 0 0 0 0 1 diff --git a/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1 b/examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.1 similarity index 72% rename from examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1 rename to examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.1 index 778a9389f8e638e73be428d09a6e3201d7d6ed69..401f1f8efdcc7a57571cc0149d3c20537881c225 100644 --- a/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.1 +++ b/examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # test Vashishta potential for quartz units metal @@ -18,6 +19,7 @@ replicate 4 4 4 triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) 1 by 1 by 1 MPI processor grid 576 atoms + Time spent = 0.000264406 secs velocity all create 2000.0 277387 mom yes displace_atoms all move 0.05 0.9 0.4 units box @@ -38,13 +40,18 @@ timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.3 ghost atom cutoff = 10.3 - binsize = 5.15 -> bins = 6 4 5 -Memory usage per processor = 8.64433 Mbytes + binsize = 5.15, bins = 6 4 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.78 | 9.78 | 9.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 2000 -5280.8748 0 -5132.2257 -20501.94 10 895.65274 -5198.4018 0 -5131.8328 419.5556 @@ -57,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 80 1020.1046 -5207.6761 0 -5131.8572 -13488.691 90 912.75537 -5199.6508 0 -5131.8106 2715.7189 100 998.97595 -5206.1006 0 -5131.8521 6024.5628 -Loop time of 0.57105 on 1 procs for 100 steps with 576 atoms +Loop time of 0.613275 on 1 procs for 100 steps with 576 atoms -Performance: 15.130 ns/day, 1.586 hours/ns, 175.116 timesteps/s -100.0% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 14.088 ns/day, 1.704 hours/ns, 163.059 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.49037 | 0.49037 | 0.49037 | 0.0 | 85.87 -Neigh | 0.075116 | 0.075116 | 0.075116 | 0.0 | 13.15 -Comm | 0.0039296 | 0.0039296 | 0.0039296 | 0.0 | 0.69 -Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 -Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.16 -Other | | 0.0006287 | | | 0.11 +Pair | 0.52478 | 0.52478 | 0.52478 | 0.0 | 85.57 +Neigh | 0.081344 | 0.081344 | 0.081344 | 0.0 | 13.26 +Comm | 0.0052247 | 0.0052247 | 0.0052247 | 0.0 | 0.85 +Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.05 +Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.14 +Other | | 0.0007463 | | | 0.12 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4 b/examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.4 similarity index 72% rename from examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4 rename to examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.4 index 6a1af807246377f9ebb27ee273b6fa63774c2fbd..4d1e7f5dccd2e35704c9a99be1d523a1af6b0b3c 100644 --- a/examples/vashishta/log.5Oct16.vashishta.table.sio2.g++.4 +++ b/examples/vashishta/log.27Nov18.vashishta.table.sio2.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # test Vashishta potential for quartz units metal @@ -18,6 +19,7 @@ replicate 4 4 4 triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) 2 by 1 by 2 MPI processor grid 576 atoms + Time spent = 0.000568867 secs velocity all create 2000.0 277387 mom yes displace_atoms all move 0.05 0.9 0.4 units box @@ -38,13 +40,18 @@ timestep 0.001 run 100 Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.3 ghost atom cutoff = 10.3 - binsize = 5.15 -> bins = 6 4 5 -Memory usage per processor = 8.60573 Mbytes + binsize = 5.15, bins = 6 4 5 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair vashishta/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step Temp E_pair E_mol TotEng Press 0 2000 -5280.8748 0 -5132.2257 -20501.94 10 895.65274 -5198.4018 0 -5131.8328 419.5556 @@ -57,20 +64,20 @@ Step Temp E_pair E_mol TotEng Press 80 1020.1046 -5207.6761 0 -5131.8572 -13488.691 90 912.75537 -5199.6508 0 -5131.8106 2715.7189 100 998.97595 -5206.1006 0 -5131.8521 6024.5628 -Loop time of 0.16443 on 4 procs for 100 steps with 576 atoms +Loop time of 0.245452 on 4 procs for 100 steps with 576 atoms -Performance: 52.545 ns/day, 0.457 hours/ns, 608.161 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 35.200 ns/day, 0.682 hours/ns, 407.412 timesteps/s +96.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.12531 | 0.13171 | 0.13599 | 1.1 | 80.10 -Neigh | 0.017477 | 0.017983 | 0.018685 | 0.3 | 10.94 -Comm | 0.0094879 | 0.01374 | 0.020683 | 3.8 | 8.36 -Output | 0.00022864 | 0.00025094 | 0.00027585 | 0.1 | 0.15 -Modify | 0.00027609 | 0.00028592 | 0.00029564 | 0.0 | 0.17 -Other | | 0.0004643 | | | 0.28 +Pair | 0.18883 | 0.19598 | 0.21164 | 2.1 | 79.85 +Neigh | 0.01932 | 0.019972 | 0.020683 | 0.4 | 8.14 +Comm | 0.011552 | 0.028067 | 0.03599 | 5.9 | 11.43 +Output | 0.00027466 | 0.0005008 | 0.00109 | 0.0 | 0.20 +Modify | 0.00035977 | 0.00036436 | 0.00037313 | 0.0 | 0.15 +Other | | 0.0005662 | | | 0.23 Nlocal: 144 ave 146 max 143 min Histogram: 2 0 0 1 0 0 0 0 0 1 diff --git a/examples/vashishta/log.5Oct16.indiumphosphide.g++.4 b/examples/vashishta/log.5Oct16.indiumphosphide.g++.4 deleted file mode 100644 index 71dc3350e8254c58bf909c691f736aafb91a36e2..0000000000000000000000000000000000000000 --- a/examples/vashishta/log.5Oct16.indiumphosphide.g++.4 +++ /dev/null @@ -1,128 +0,0 @@ -LAMMPS (5 Oct 2016) -# calculate the energy volume curve for InP zincblende - -# define volume range and filename - -variable ndelta equal 100 -variable volatom_min equal 20.0 -variable volatom_max equal 29.0 -variable evsvolfile string evsvol.dat - -# set up cell - -units metal - -boundary p p p - -# setup loop variables for box volume - -variable amin equal ${volatom_min}^(1/3)*2 -variable amin equal 20^(1/3)*2 -variable delta equal (${volatom_max}-${volatom_min})/${ndelta} -variable delta equal (29-${volatom_min})/${ndelta} -variable delta equal (29-20)/${ndelta} -variable delta equal (29-20)/100 -variable scale equal (${delta}/v_volatom+1)^(1/3) -variable scale equal (0.09/v_volatom+1)^(1/3) - -# set up 8 atom InP zincblende unit cell - -lattice diamond ${amin} -lattice diamond 5.42883523318981 -Lattice spacing in x,y,z = 5.42884 5.42884 5.42884 - -region box prism 0 1 0 1 0 1 0 0 0 - -create_box 2 box -Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) - 1 by 2 by 2 MPI processor grid - -create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 -Created 8 atoms - -mass 1 114.76 -mass 2 30.98 - -# choose potential - -pair_style vashishta -pair_coeff * * InP.vashishta In P -Reading potential file InP.vashishta with DATE: 2015-10-14 - -# setup neighbor style - -neighbor 1.0 nsq -neigh_modify once no every 1 delay 0 check yes - -# setup output - -thermo_style custom step temp pe press vol -thermo_modify norm no -variable volatom equal vol/atoms -variable eatom equal pe/atoms -print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile} -print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat -# Volume [A^3/atom] Energy [eV/atom] - -# loop over range of volumes - -label loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap -change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap - triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0) - triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0) - triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7 - ghost atom cutoff = 7 -Memory usage per processor = 2.33394 Mbytes -Step Temp PotEng Press Volume - 0 0 -24.633958 315900.5 160.72 -Loop time of 3.09944e-06 on 4 procs for 0 steps with 8 atoms - -0.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 3.099e-06 | | |100.00 - -Nlocal: 2 ave 2 max 2 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Nghost: 320 ave 320 max 320 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 140 ave 140 max 140 min -Histogram: 4 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.09 -3.07924477327226 - -next i -jump SELF loop -ERROR: Label wasn't found in input script (../input.cpp:207) diff --git a/examples/vashishta/log.5Oct16.sio2.g++.1 b/examples/vashishta/log.5Oct16.sio2.g++.1 deleted file mode 100644 index d302760d95699d9426c982989fc16bd7a86483fa..0000000000000000000000000000000000000000 --- a/examples/vashishta/log.5Oct16.sio2.g++.1 +++ /dev/null @@ -1,86 +0,0 @@ -LAMMPS (5 Oct 2016) -# test Vashishta potential for quartz - -units metal -boundary p p p - -atom_style atomic - -read_data data.quartz - triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 9 atoms - -replicate 4 4 4 - triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) - 1 by 1 by 1 MPI processor grid - 576 atoms -velocity all create 2000.0 277387 mom yes -displace_atoms all move 0.05 0.9 0.4 units box - -pair_style vashishta -pair_coeff * * SiO.1990.vashishta Si O -Reading potential file SiO.1990.vashishta with DATE: 2015-10-14 - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz -#dump_modify 1 element Si O - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.3 - ghost atom cutoff = 10.3 - binsize = 5.15 -> bins = 6 4 5 -Memory usage per processor = 2.54081 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 2000 -5280.875 0 -5132.2259 -20502.321 - 10 895.65237 -5198.402 0 -5131.833 419.34676 - 20 932.93463 -5201.1569 0 -5131.8169 -21407.961 - 30 936.09591 -5201.3998 0 -5131.8248 -32531.168 - 40 930.05159 -5201.0073 0 -5131.8816 -46445.212 - 50 904.64676 -5199.062 0 -5131.8245 -31402.385 - 60 1005.5353 -5206.5725 0 -5131.8365 -29790.442 - 70 941.02343 -5201.7644 0 -5131.8232 -23046.796 - 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675 - 90 912.75535 -5199.651 0 -5131.8108 2715.5897 - 100 998.97588 -5206.1008 0 -5131.8523 6024.3651 -Loop time of 2.15298 on 1 procs for 100 steps with 576 atoms - -Performance: 4.013 ns/day, 5.981 hours/ns, 46.447 timesteps/s -99.9% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.0719 | 2.0719 | 2.0719 | 0.0 | 96.23 -Neigh | 0.075195 | 0.075195 | 0.075195 | 0.0 | 3.49 -Comm | 0.0039992 | 0.0039992 | 0.0039992 | 0.0 | 0.19 -Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 -Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.04 -Other | | 0.0007288 | | | 0.03 - -Nlocal: 576 ave 576 max 576 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 4926 ave 4926 max 4926 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 210470 ave 210470 max 210470 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 210470 -Ave neighs/atom = 365.399 -Neighbor list builds = 10 -Dangerous builds = 10 - -Total wall time: 0:00:02 diff --git a/examples/vashishta/log.5Oct16.vashishta.inp.g++.1 b/examples/vashishta/log.5Oct16.vashishta.inp.g++.1 deleted file mode 100644 index ac454470e90eccb80aa0490370728bf0b361522c..0000000000000000000000000000000000000000 --- a/examples/vashishta/log.5Oct16.vashishta.inp.g++.1 +++ /dev/null @@ -1,5276 +0,0 @@ -LAMMPS (5 Oct 2016) -# calculate the energy volume curve for InP zincblende - -# define volume range and filename - -variable ndelta equal 100 -variable volatom_min equal 20.0 -variable volatom_max equal 29.0 -variable evsvolfile string evsvol.dat - -# set up cell - -units metal - -boundary p p p - -# setup loop variables for box volume - -variable amin equal ${volatom_min}^(1/3)*2 -variable amin equal 20^(1/3)*2 -variable delta equal (${volatom_max}-${volatom_min})/${ndelta} -variable delta equal (29-${volatom_min})/${ndelta} -variable delta equal (29-20)/${ndelta} -variable delta equal (29-20)/100 -variable scale equal (${delta}/v_volatom+1)^(1/3) -variable scale equal (0.09/v_volatom+1)^(1/3) - -# set up 8 atom InP zincblende unit cell - -lattice diamond ${amin} -lattice diamond 5.42883523318981 -Lattice spacing in x,y,z = 5.42884 5.42884 5.42884 - -region box prism 0 1 0 1 0 1 0 0 0 - -create_box 2 box -Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0) - 1 by 1 by 1 MPI processor grid - -create_atoms 1 box basis 5 2 basis 6 2 basis 7 2 basis 8 2 -Created 8 atoms - -mass 1 114.76 -mass 2 30.98 - -# choose potential - -pair_style vashishta -pair_coeff * * InP.vashishta In P -Reading potential file InP.vashishta with DATE: 2015-10-14 - -# setup neighbor style - -neighbor 1.0 nsq -neigh_modify once no every 1 delay 0 check yes - -# setup output - -thermo_style custom step temp pe press vol -thermo_modify norm no -variable volatom equal vol/atoms -variable eatom equal pe/atoms -print "# Volume [A^3/atom] Energy [eV/atom]" file ${evsvolfile} -print "# Volume [A^3/atom] Energy [eV/atom]" file evsvol.dat -# Volume [A^3/atom] Energy [eV/atom] - -# loop over range of volumes - -label loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00149775560818 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale ${scale} remap -change_box all x scale 1.00149775560818 y scale 1.00149775560818 z scale 1.00149775560818 remap - triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0) - triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0) - triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 7 - ghost atom cutoff = 7 -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -24.633958 315900.5 160.72 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.09 -3.07924477327226 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00149105588627 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale ${scale} remap -change_box all x scale 1.00149105588627 y scale 1.00149105588627 z scale 1.00149105588627 remap - triclinic box = (-0.00811894 -0.00406553 -0.00406553) to (5.43695 5.4329 5.4329) with tilt (0 0 0) - triclinic box = (-0.00811894 -0.00811894 -0.00406553) to (5.43695 5.43695 5.4329) with tilt (0 0 0) - triclinic box = (-0.00811894 -0.00811894 -0.00811894) to (5.43695 5.43695 5.43695) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -24.773834 306658.04 161.44 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.1799999999997 -3.09672920462219 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00148441583558 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale ${scale} remap -change_box all x scale 1.00148441583558 y scale 1.00148441583558 z scale 1.00148441583558 remap - triclinic box = (-0.0121603 -0.00811894 -0.00811894) to (5.441 5.43695 5.43695) with tilt (0 0 0) - triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0) - triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -24.909615 297676.86 162.16 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.2699999999996 -3.11370182923915 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00147783466245 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale ${scale} remap -change_box all x scale 1.00147783466245 y scale 1.00147783466245 z scale 1.00147783466245 remap - triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0) - triclinic box = (-0.0161898 -0.0161898 -0.0121603) to (5.44502 5.44502 5.441) with tilt (0 0 0) - triclinic box = (-0.0161898 -0.0161898 -0.0161898) to (5.44502 5.44502 5.44502) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.041417 288949.17 162.88 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.3599999999999 -3.13017710427322 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00147131158722 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale ${scale} remap -change_box all x scale 1.00147131158722 y scale 1.00147131158722 z scale 1.00147131158722 remap - triclinic box = (-0.0202073 -0.0161898 -0.0161898) to (5.44904 5.44502 5.44502) with tilt (0 0 0) - triclinic box = (-0.0202073 -0.0202073 -0.0161898) to (5.44904 5.44904 5.44502) with tilt (0 0 0) - triclinic box = (-0.0202073 -0.0202073 -0.0202073) to (5.44904 5.44904 5.44904) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.169352 280467.46 163.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.4500000000002 -3.14616905711537 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00146484584395 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale ${scale} remap -change_box all x scale 1.00146484584395 y scale 1.00146484584395 z scale 1.00146484584395 remap - triclinic box = (-0.0242131 -0.0202073 -0.0202073) to (5.45305 5.44904 5.44904) with tilt (0 0 0) - triclinic box = (-0.0242131 -0.0242131 -0.0202073) to (5.45305 5.45305 5.44904) with tilt (0 0 0) - triclinic box = (-0.0242131 -0.0242131 -0.0242131) to (5.45305 5.45305 5.45305) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.29353 272224.44 164.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.5400000000003 -3.16169129950254 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.0014584366801 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale ${scale} remap -change_box all x scale 1.0014584366801 y scale 1.0014584366801 z scale 1.0014584366801 remap - triclinic box = (-0.0282073 -0.0242131 -0.0242131) to (5.45704 5.45305 5.45305) with tilt (0 0 0) - triclinic box = (-0.0282073 -0.0282073 -0.0242131) to (5.45704 5.45704 5.45305) with tilt (0 0 0) - triclinic box = (-0.0282073 -0.0282073 -0.0282073) to (5.45704 5.45704 5.45704) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.414056 264213.09 165.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.6300000000001 -3.17675704110846 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00145208335626 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale ${scale} remap -change_box all x scale 1.00145208335626 y scale 1.00145208335626 z scale 1.00145208335626 remap - triclinic box = (-0.0321898 -0.0282073 -0.0282073) to (5.46103 5.45704 5.45704) with tilt (0 0 0) - triclinic box = (-0.0321898 -0.0321898 -0.0282073) to (5.46103 5.46103 5.45704) with tilt (0 0 0) - triclinic box = (-0.0321898 -0.0321898 -0.0321898) to (5.46103 5.46103 5.46103) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.531033 256426.58 165.76 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.7200000000001 -3.19137910264164 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00144578514582 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale ${scale} remap -change_box all x scale 1.00144578514582 y scale 1.00144578514582 z scale 1.00144578514582 remap - triclinic box = (-0.0361608 -0.0321898 -0.0321898) to (5.465 5.46103 5.46103) with tilt (0 0 0) - triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0) - triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.644559 248858.32 166.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.8100000000003 -3.20556992846954 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00143954133473 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale ${scale} remap -change_box all x scale 1.00143954133473 y scale 1.00143954133473 z scale 1.00143954133473 remap - triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0) - triclinic box = (-0.0401203 -0.0401203 -0.0361608) to (5.46896 5.46896 5.465) with tilt (0 0 0) - triclinic box = (-0.0401203 -0.0401203 -0.0401203) to (5.46896 5.46896 5.46896) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.754685 240961.62 167.2 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.9000000000003 -3.21933565066766 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00143335122124 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale ${scale} remap -change_box all x scale 1.00143335122124 y scale 1.00143335122124 z scale 1.00143335122124 remap - triclinic box = (-0.0440686 -0.0401203 -0.0401203) to (5.4729 5.46896 5.46896) with tilt (0 0 0) - triclinic box = (-0.0440686 -0.0440686 -0.0401203) to (5.4729 5.4729 5.46896) with tilt (0 0 0) - triclinic box = (-0.0440686 -0.0440686 -0.0440686) to (5.4729 5.4729 5.4729) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.861049 232444.2 167.92 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -20.9900000000005 -3.23263106528897 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00142721411559 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale ${scale} remap -change_box all x scale 1.00142721411559 y scale 1.00142721411559 z scale 1.00142721411559 remap - triclinic box = (-0.0480055 -0.0440686 -0.0440686) to (5.47684 5.4729 5.4729) with tilt (0 0 0) - triclinic box = (-0.0480055 -0.0480055 -0.0440686) to (5.47684 5.47684 5.4729) with tilt (0 0 0) - triclinic box = (-0.0480055 -0.0480055 -0.0480055) to (5.47684 5.47684 5.47684) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -25.963633 224145.09 168.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.0800000000004 -3.24545418655742 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00142112933981 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale ${scale} remap -change_box all x scale 1.00142112933981 y scale 1.00142112933981 z scale 1.00142112933981 remap - triclinic box = (-0.0519313 -0.0480055 -0.0480055) to (5.48077 5.47684 5.47684) with tilt (0 0 0) - triclinic box = (-0.0519313 -0.0519313 -0.0480055) to (5.48077 5.48077 5.47684) with tilt (0 0 0) - triclinic box = (-0.0519313 -0.0519313 -0.0519313) to (5.48077 5.48077 5.48077) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.062537 216058.21 169.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.1700000000001 -3.2578171061398 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00141509622744 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale ${scale} remap -change_box all x scale 1.00141509622744 y scale 1.00141509622744 z scale 1.00141509622744 remap - triclinic box = (-0.0558459 -0.0519313 -0.0519313) to (5.48468 5.48077 5.48077) with tilt (0 0 0) - triclinic box = (-0.0558459 -0.0558459 -0.0519313) to (5.48468 5.48468 5.48077) with tilt (0 0 0) - triclinic box = (-0.0558459 -0.0558459 -0.0558459) to (5.48468 5.48468 5.48468) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.157853 208177.66 170.08 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.2600000000005 -3.26973157905241 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00140911412325 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale ${scale} remap -change_box all x scale 1.00140911412325 y scale 1.00140911412325 z scale 1.00140911412325 remap - triclinic box = (-0.0597495 -0.0558459 -0.0558459) to (5.48858 5.48468 5.48468) with tilt (0 0 0) - triclinic box = (-0.0597495 -0.0597495 -0.0558459) to (5.48858 5.48858 5.48468) with tilt (0 0 0) - triclinic box = (-0.0597495 -0.0597495 -0.0597495) to (5.48858 5.48858 5.48858) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.249672 200497.73 170.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.3500000000002 -3.28120903415515 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00140318238311 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale ${scale} remap -change_box all x scale 1.00140318238311 y scale 1.00140318238311 z scale 1.00140318238311 remap - triclinic box = (-0.0636422 -0.0597495 -0.0597495) to (5.49248 5.48858 5.48858) with tilt (0 0 0) - triclinic box = (-0.0636422 -0.0636422 -0.0597495) to (5.49248 5.49248 5.48858) with tilt (0 0 0) - triclinic box = (-0.0636422 -0.0636422 -0.0636422) to (5.49248 5.49248 5.49248) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.338085 193012.87 171.52 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.4400000000004 -3.29226058428118 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00139730037362 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale ${scale} remap -change_box all x scale 1.00139730037362 y scale 1.00139730037362 z scale 1.00139730037362 remap - triclinic box = (-0.067524 -0.0636422 -0.0636422) to (5.49636 5.49248 5.49248) with tilt (0 0 0) - triclinic box = (-0.067524 -0.067524 -0.0636422) to (5.49636 5.49636 5.49248) with tilt (0 0 0) - triclinic box = (-0.067524 -0.067524 -0.067524) to (5.49636 5.49636 5.49636) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.423176 185717.71 172.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.5300000000002 -3.3028970360141 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00139146747202 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale ${scale} remap -change_box all x scale 1.00139146747202 y scale 1.00139146747202 z scale 1.00139146747202 remap - triclinic box = (-0.071395 -0.067524 -0.067524) to (5.50023 5.49636 5.49636) with tilt (0 0 0) - triclinic box = (-0.071395 -0.071395 -0.067524) to (5.50023 5.50023 5.49636) with tilt (0 0 0) - triclinic box = (-0.071395 -0.071395 -0.071395) to (5.50023 5.50023 5.50023) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.505031 178607.07 172.96 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.6200000000004 -3.31312889912851 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00138568306585 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale ${scale} remap -change_box all x scale 1.00138568306585 y scale 1.00138568306585 z scale 1.00138568306585 remap - triclinic box = (-0.0752552 -0.071395 -0.071395) to (5.50409 5.50023 5.50023) with tilt (0 0 0) - triclinic box = (-0.0752552 -0.0752552 -0.071395) to (5.50409 5.50409 5.50023) with tilt (0 0 0) - triclinic box = (-0.0752552 -0.0752552 -0.0752552) to (5.50409 5.50409 5.50409) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.583731 171675.89 173.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.7100000000001 -3.32296639570479 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00137994655284 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale ${scale} remap -change_box all x scale 1.00137994655284 y scale 1.00137994655284 z scale 1.00137994655284 remap - triclinic box = (-0.0791048 -0.0752552 -0.0752552) to (5.50794 5.50409 5.50409) with tilt (0 0 0) - triclinic box = (-0.0791048 -0.0791048 -0.0752552) to (5.50794 5.50794 5.50409) with tilt (0 0 0) - triclinic box = (-0.0791048 -0.0791048 -0.0791048) to (5.50794 5.50794 5.50794) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.659356 164919.29 174.4 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.7999999999999 -3.33241946893207 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00137425734062 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale ${scale} remap -change_box all x scale 1.00137425734062 y scale 1.00137425734062 z scale 1.00137425734062 remap - triclinic box = (-0.0829438 -0.0791048 -0.0791048) to (5.51178 5.50794 5.50794) with tilt (0 0 0) - triclinic box = (-0.0829438 -0.0829438 -0.0791048) to (5.51178 5.51178 5.50794) with tilt (0 0 0) - triclinic box = (-0.0829438 -0.0829438 -0.0829438) to (5.51178 5.51178 5.51178) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.731982 158332.52 175.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 420 ave 420 max 420 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.89 -3.34149779161019 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00136861484656 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale ${scale} remap -change_box all x scale 1.00136861484656 y scale 1.00136861484656 z scale 1.00136861484656 remap - triclinic box = (-0.0867724 -0.0829438 -0.0829438) to (5.51561 5.51178 5.51178) with tilt (0 0 0) - triclinic box = (-0.0867724 -0.0867724 -0.0829438) to (5.51561 5.51561 5.51178) with tilt (0 0 0) - triclinic box = (-0.0867724 -0.0867724 -0.0867724) to (5.51561 5.51561 5.51561) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.801686 151911 175.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -21.9800000000002 -3.35021077436259 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00136301849755 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale ${scale} remap -change_box all x scale 1.00136301849755 y scale 1.00136301849755 z scale 1.00136301849755 remap - triclinic box = (-0.0905904 -0.0867724 -0.0867724) to (5.51943 5.51561 5.51561) with tilt (0 0 0) - triclinic box = (-0.0905904 -0.0905904 -0.0867724) to (5.51943 5.51943 5.51561) with tilt (0 0 0) - triclinic box = (-0.0905904 -0.0905904 -0.0905904) to (5.51943 5.51943 5.51943) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.868541 145650.26 176.56 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.0700000000002 -3.35856757357086 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00135746772984 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale ${scale} remap -change_box all x scale 1.00135746772984 y scale 1.00135746772984 z scale 1.00135746772984 remap - triclinic box = (-0.0943981 -0.0905904 -0.0905904) to (5.52323 5.51943 5.51943) with tilt (0 0 0) - triclinic box = (-0.0943981 -0.0943981 -0.0905904) to (5.52323 5.52323 5.51943) with tilt (0 0 0) - triclinic box = (-0.0943981 -0.0943981 -0.0943981) to (5.52323 5.52323 5.52323) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.932617 139545.98 177.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.1600000000005 -3.36657709904146 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00135196198879 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale ${scale} remap -change_box all x scale 1.00135196198879 y scale 1.00135196198879 z scale 1.00135196198879 remap - triclinic box = (-0.0981955 -0.0943981 -0.0943981) to (5.52703 5.52323 5.52323) with tilt (0 0 0) - triclinic box = (-0.0981955 -0.0981955 -0.0943981) to (5.52703 5.52703 5.52323) with tilt (0 0 0) - triclinic box = (-0.0981955 -0.0981955 -0.0981955) to (5.52703 5.52703 5.52703) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -26.993984 133593.97 178 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.2500000000003 -3.37424802141442 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00134650072876 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale ${scale} remap -change_box all x scale 1.00134650072876 y scale 1.00134650072876 z scale 1.00134650072876 remap - triclinic box = (-0.101983 -0.0981955 -0.0981955) to (5.53082 5.52703 5.52703) with tilt (0 0 0) - triclinic box = (-0.101983 -0.101983 -0.0981955) to (5.53082 5.53082 5.52703) with tilt (0 0 0) - triclinic box = (-0.101983 -0.101983 -0.101983) to (5.53082 5.53082 5.53082) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.05271 127790.17 178.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.34 -3.38158877932393 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00134108341287 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale ${scale} remap -change_box all x scale 1.00134108341287 y scale 1.00134108341287 z scale 1.00134108341287 remap - triclinic box = (-0.10576 -0.101983 -0.101983) to (5.53459 5.53082 5.53082) with tilt (0 0 0) - triclinic box = (-0.10576 -0.10576 -0.101983) to (5.53459 5.53459 5.53082) with tilt (0 0 0) - triclinic box = (-0.10576 -0.10576 -0.10576) to (5.53459 5.53459 5.53459) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.108861 122130.61 179.44 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.4299999999997 -3.38860758631982 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00133570951285 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale ${scale} remap -change_box all x scale 1.00133570951285 y scale 1.00133570951285 z scale 1.00133570951285 remap - triclinic box = (-0.109527 -0.10576 -0.10576) to (5.53836 5.53459 5.53459) with tilt (0 0 0) - triclinic box = (-0.109527 -0.109527 -0.10576) to (5.53836 5.53836 5.53459) with tilt (0 0 0) - triclinic box = (-0.109527 -0.109527 -0.109527) to (5.53836 5.53836 5.53836) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.1625 116611.48 180.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.5199999999998 -3.39531243755874 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00133037850885 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale ${scale} remap -change_box all x scale 1.00133037850885 y scale 1.00133037850885 z scale 1.00133037850885 remap - triclinic box = (-0.113284 -0.109527 -0.109527) to (5.54212 5.53836 5.53836) with tilt (0 0 0) - triclinic box = (-0.113284 -0.113284 -0.109527) to (5.54212 5.54212 5.53836) with tilt (0 0 0) - triclinic box = (-0.113284 -0.113284 -0.113284) to (5.54212 5.54212 5.54212) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.213689 111229.06 180.88 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.6099999999997 -3.40171111627368 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00132508988931 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale ${scale} remap -change_box all x scale 1.00132508988931 y scale 1.00132508988931 z scale 1.00132508988931 remap - triclinic box = (-0.117031 -0.113284 -0.113284) to (5.54587 5.54212 5.54212) with tilt (0 0 0) - triclinic box = (-0.117031 -0.117031 -0.113284) to (5.54587 5.54587 5.54212) with tilt (0 0 0) - triclinic box = (-0.117031 -0.117031 -0.117031) to (5.54587 5.54587 5.54587) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.26249 105979.74 181.6 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.6999999999996 -3.40781120002994 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00131984315076 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale ${scale} remap -change_box all x scale 1.00131984315076 y scale 1.00131984315076 z scale 1.00131984315076 remap - triclinic box = (-0.120768 -0.117031 -0.117031) to (5.5496 5.54587 5.54587) with tilt (0 0 0) - triclinic box = (-0.120768 -0.120768 -0.117031) to (5.5496 5.5496 5.54587) with tilt (0 0 0) - triclinic box = (-0.120768 -0.120768 -0.120768) to (5.5496 5.5496 5.5496) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.308961 100860.02 182.32 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.7899999999997 -3.4136200667752 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00131463779767 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale ${scale} remap -change_box all x scale 1.00131463779767 y scale 1.00131463779767 z scale 1.00131463779767 remap - triclinic box = (-0.124495 -0.120768 -0.120768) to (5.55333 5.5496 5.5496) with tilt (0 0 0) - triclinic box = (-0.124495 -0.124495 -0.120768) to (5.55333 5.55333 5.5496) with tilt (0 0 0) - triclinic box = (-0.124495 -0.124495 -0.124495) to (5.55333 5.55333 5.55333) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.353159 95866.497 183.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.88 -3.41914490069132 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00130947334229 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale ${scale} remap -change_box all x scale 1.00130947334229 y scale 1.00130947334229 z scale 1.00130947334229 remap - triclinic box = (-0.128212 -0.124495 -0.124495) to (5.55705 5.55333 5.55333) with tilt (0 0 0) - triclinic box = (-0.128212 -0.128212 -0.124495) to (5.55705 5.55705 5.55333) with tilt (0 0 0) - triclinic box = (-0.128212 -0.128212 -0.128212) to (5.55705 5.55705 5.55705) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.395142 90995.879 183.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -22.9699999999997 -3.424392697855 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00130434930454 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale ${scale} remap -change_box all x scale 1.00130434930454 y scale 1.00130434930454 z scale 1.00130434930454 remap - triclinic box = (-0.13192 -0.128212 -0.128212) to (5.56076 5.55705 5.55705) with tilt (0 0 0) - triclinic box = (-0.13192 -0.13192 -0.128212) to (5.56076 5.56076 5.55705) with tilt (0 0 0) - triclinic box = (-0.13192 -0.13192 -0.13192) to (5.56076 5.56076 5.56076) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.434962 86244.961 184.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.0599999999998 -3.42937027171443 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00129926521177 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale ${scale} remap -change_box all x scale 1.00129926521177 y scale 1.00129926521177 z scale 1.00129926521177 remap - triclinic box = (-0.135618 -0.13192 -0.13192) to (5.56445 5.56076 5.56076) with tilt (0 0 0) - triclinic box = (-0.135618 -0.135618 -0.13192) to (5.56445 5.56445 5.56076) with tilt (0 0 0) - triclinic box = (-0.135618 -0.135618 -0.135618) to (5.56445 5.56445 5.56445) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.472674 81610.631 185.2 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.1499999999995 -3.43408425838794 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00129422059873 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale ${scale} remap -change_box all x scale 1.00129422059873 y scale 1.00129422059873 z scale 1.00129422059873 remap - triclinic box = (-0.139307 -0.135618 -0.135618) to (5.56814 5.56445 5.56445) with tilt (0 0 0) - triclinic box = (-0.139307 -0.139307 -0.135618) to (5.56814 5.56814 5.56445) with tilt (0 0 0) - triclinic box = (-0.139307 -0.139307 -0.139307) to (5.56814 5.56814 5.56814) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.508329 77089.868 185.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.2399999999998 -3.43854112179202 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00128921500731 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale ${scale} remap -change_box all x scale 1.00128921500731 y scale 1.00128921500731 z scale 1.00128921500731 remap - triclinic box = (-0.142986 -0.139307 -0.139307) to (5.57182 5.56814 5.56814) with tilt (0 0 0) - triclinic box = (-0.142986 -0.142986 -0.139307) to (5.57182 5.57182 5.56814) with tilt (0 0 0) - triclinic box = (-0.142986 -0.142986 -0.142986) to (5.57182 5.57182 5.57182) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.541977 72679.738 186.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 560 ave 560 max 560 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 560 -Ave neighs/atom = 70 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.3299999999999 -3.4427471586037 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.0012842479865 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale ${scale} remap -change_box all x scale 1.0012842479865 y scale 1.0012842479865 z scale 1.0012842479865 remap - triclinic box = (-0.146656 -0.142986 -0.142986) to (5.57549 5.57182 5.57182) with tilt (0 0 0) - triclinic box = (-0.146656 -0.146656 -0.142986) to (5.57549 5.57549 5.57182) with tilt (0 0 0) - triclinic box = (-0.146656 -0.146656 -0.146656) to (5.57549 5.57549 5.57549) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.573668 68377.392 187.36 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.4199999999997 -3.44670850306418 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00127931909221 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale ${scale} remap -change_box all x scale 1.00127931909221 y scale 1.00127931909221 z scale 1.00127931909221 remap - triclinic box = (-0.150316 -0.146656 -0.146656) to (5.57915 5.57549 5.57549) with tilt (0 0 0) - triclinic box = (-0.150316 -0.150316 -0.146656) to (5.57915 5.57915 5.57549) with tilt (0 0 0) - triclinic box = (-0.150316 -0.150316 -0.150316) to (5.57915 5.57915 5.57915) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.603449 64180.061 188.08 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.5100000000001 -3.45043113162863 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00127442788711 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale ${scale} remap -change_box all x scale 1.00127442788711 y scale 1.00127442788711 z scale 1.00127442788711 remap - triclinic box = (-0.153967 -0.150316 -0.150316) to (5.5828 5.57915 5.57915) with tilt (0 0 0) - triclinic box = (-0.153967 -0.153967 -0.150316) to (5.5828 5.5828 5.57915) with tilt (0 0 0) - triclinic box = (-0.153967 -0.153967 -0.153967) to (5.5828 5.5828 5.5828) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.631367 60085.056 188.8 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.5999999999998 -3.45392086746794 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00126957394058 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale ${scale} remap -change_box all x scale 1.00126957394058 y scale 1.00126957394058 z scale 1.00126957394058 remap - triclinic box = (-0.157608 -0.153967 -0.153967) to (5.58644 5.5828 5.5828) with tilt (0 0 0) - triclinic box = (-0.157608 -0.157608 -0.153967) to (5.58644 5.58644 5.5828) with tilt (0 0 0) - triclinic box = (-0.157608 -0.157608 -0.157608) to (5.58644 5.58644 5.58644) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.657467 56089.763 189.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.6899999999998 -3.45718338482772 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.0012647568285 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale ${scale} remap -change_box all x scale 1.0012647568285 y scale 1.0012647568285 z scale 1.0012647568285 remap - triclinic box = (-0.161241 -0.157608 -0.157608) to (5.59008 5.58644 5.58644) with tilt (0 0 0) - triclinic box = (-0.161241 -0.161241 -0.157608) to (5.59008 5.59008 5.58644) with tilt (0 0 0) - triclinic box = (-0.161241 -0.161241 -0.161241) to (5.59008 5.59008 5.59008) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.681794 52191.643 190.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.78 -3.46022421324915 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00125997613317 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale ${scale} remap -change_box all x scale 1.00125997613317 y scale 1.00125997613317 z scale 1.00125997613317 remap - triclinic box = (-0.164864 -0.161241 -0.161241) to (5.5937 5.59008 5.59008) with tilt (0 0 0) - triclinic box = (-0.164864 -0.164864 -0.161241) to (5.5937 5.5937 5.59008) with tilt (0 0 0) - triclinic box = (-0.164864 -0.164864 -0.164864) to (5.5937 5.5937 5.5937) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.70439 48388.229 190.96 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.8699999999999 -3.46304874165698 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00125523144319 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale ${scale} remap -change_box all x scale 1.00125523144319 y scale 1.00125523144319 z scale 1.00125523144319 remap - triclinic box = (-0.168478 -0.164864 -0.164864) to (5.59731 5.5937 5.5937) with tilt (0 0 0) - triclinic box = (-0.168478 -0.168478 -0.164864) to (5.59731 5.59731 5.5937) with tilt (0 0 0) - triclinic box = (-0.168478 -0.168478 -0.168478) to (5.59731 5.59731 5.59731) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.725298 44677.122 191.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -23.9599999999996 -3.46566222231901 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00125052235334 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale ${scale} remap -change_box all x scale 1.00125052235334 y scale 1.00125052235334 z scale 1.00125052235334 remap - triclinic box = (-0.172083 -0.168478 -0.168478) to (5.60092 5.59731 5.59731) with tilt (0 0 0) - triclinic box = (-0.172083 -0.172083 -0.168478) to (5.60092 5.60092 5.59731) with tilt (0 0 0) - triclinic box = (-0.172083 -0.172083 -0.172083) to (5.60092 5.60092 5.60092) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.744558 41055.991 192.4 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.0499999999997 -3.46806977468166 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00124584846443 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale ${scale} remap -change_box all x scale 1.00124584846443 y scale 1.00124584846443 z scale 1.00124584846443 remap - triclinic box = (-0.175679 -0.172083 -0.172083) to (5.60451 5.60092 5.60092) with tilt (0 0 0) - triclinic box = (-0.175679 -0.175679 -0.172083) to (5.60451 5.60451 5.60092) with tilt (0 0 0) - triclinic box = (-0.175679 -0.175679 -0.175679) to (5.60451 5.60451 5.60451) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.762211 37522.57 193.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.1399999999998 -3.47027638908584 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00124120938324 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale ${scale} remap -change_box all x scale 1.00124120938324 y scale 1.00124120938324 z scale 1.00124120938324 remap - triclinic box = (-0.179267 -0.175679 -0.175679) to (5.6081 5.60451 5.60451) with tilt (0 0 0) - triclinic box = (-0.179267 -0.179267 -0.175679) to (5.6081 5.6081 5.60451) with tilt (0 0 0) - triclinic box = (-0.179267 -0.179267 -0.179267) to (5.6081 5.6081 5.6081) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.778295 34074.656 193.84 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.2299999999998 -3.47228693036723 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00123660472238 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale ${scale} remap -change_box all x scale 1.00123660472238 y scale 1.00123660472238 z scale 1.00123660472238 remap - triclinic box = (-0.182845 -0.179267 -0.179267) to (5.61168 5.6081 5.6081) with tilt (0 0 0) - triclinic box = (-0.182845 -0.182845 -0.179267) to (5.61168 5.61168 5.6081) with tilt (0 0 0) - triclinic box = (-0.182845 -0.182845 -0.182845) to (5.61168 5.61168 5.61168) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.792849 30710.109 194.56 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.3199999999999 -3.47410614134514 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00123203410018 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale ${scale} remap -change_box all x scale 1.00123203410018 y scale 1.00123203410018 z scale 1.00123203410018 remap - triclinic box = (-0.186414 -0.182845 -0.182845) to (5.61525 5.61168 5.61168) with tilt (0 0 0) - triclinic box = (-0.186414 -0.186414 -0.182845) to (5.61525 5.61525 5.61168) with tilt (0 0 0) - triclinic box = (-0.186414 -0.186414 -0.186414) to (5.61525 5.61525 5.61525) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.805909 27426.844 195.28 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.4099999999996 -3.47573864620345 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00122749714061 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale ${scale} remap -change_box all x scale 1.00122749714061 y scale 1.00122749714061 z scale 1.00122749714061 remap - triclinic box = (-0.189975 -0.186414 -0.186414) to (5.61881 5.61525 5.61525) with tilt (0 0 0) - triclinic box = (-0.189975 -0.189975 -0.186414) to (5.61881 5.61881 5.61525) with tilt (0 0 0) - triclinic box = (-0.189975 -0.189975 -0.189975) to (5.61881 5.61881 5.61881) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.817512 24222.838 196 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.4999999999996 -3.47718895376758 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00122299347313 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale ${scale} remap -change_box all x scale 1.00122299347313 y scale 1.00122299347313 z scale 1.00122299347313 remap - triclinic box = (-0.193527 -0.189975 -0.189975) to (5.62236 5.61881 5.61881) with tilt (0 0 0) - triclinic box = (-0.193527 -0.193527 -0.189975) to (5.62236 5.62236 5.61881) with tilt (0 0 0) - triclinic box = (-0.193527 -0.193527 -0.193527) to (5.62236 5.62236 5.62236) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.827692 21096.12 196.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.5899999999993 -3.4784614606809 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00121852273265 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale ${scale} remap -change_box all x scale 1.00121852273265 y scale 1.00121852273265 z scale 1.00121852273265 remap - triclinic box = (-0.197071 -0.193527 -0.193527) to (5.62591 5.62236 5.62236) with tilt (0 0 0) - triclinic box = (-0.197071 -0.197071 -0.193527) to (5.62591 5.62591 5.62236) with tilt (0 0 0) - triclinic box = (-0.197071 -0.197071 -0.197071) to (5.62591 5.62591 5.62591) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.836484 18044.775 197.44 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.6799999999993 -3.47956045448403 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00121408455937 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale ${scale} remap -change_box all x scale 1.00121408455937 y scale 1.00121408455937 z scale 1.00121408455937 remap - triclinic box = (-0.200605 -0.197071 -0.197071) to (5.62944 5.62591 5.62591) with tilt (0 0 0) - triclinic box = (-0.200605 -0.200605 -0.197071) to (5.62944 5.62944 5.62591) with tilt (0 0 0) - triclinic box = (-0.200605 -0.200605 -0.200605) to (5.62944 5.62944 5.62944) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.843921 15066.941 198.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.769999999999 -3.48049011660029 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00120967859874 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale ${scale} remap -change_box all x scale 1.00120967859874 y scale 1.00120967859874 z scale 1.00120967859874 remap - triclinic box = (-0.204132 -0.200605 -0.200605) to (5.63297 5.62944 5.62944) with tilt (0 0 0) - triclinic box = (-0.204132 -0.204132 -0.200605) to (5.63297 5.63297 5.62944) with tilt (0 0 0) - triclinic box = (-0.204132 -0.204132 -0.204132) to (5.63297 5.63297 5.63297) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.850036 12160.805 198.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.859999999999 -3.48125452523046 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00120530450131 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale ${scale} remap -change_box all x scale 1.00120530450131 y scale 1.00120530450131 z scale 1.00120530450131 remap - triclinic box = (-0.207649 -0.204132 -0.204132) to (5.63648 5.63297 5.63297) with tilt (0 0 0) - triclinic box = (-0.207649 -0.207649 -0.204132) to (5.63648 5.63648 5.63297) with tilt (0 0 0) - triclinic box = (-0.207649 -0.207649 -0.207649) to (5.63648 5.63648 5.63648) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.854861 9324.604 199.6 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -24.9499999999988 -3.4818576581599 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00120096192269 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale ${scale} remap -change_box all x scale 1.00120096192269 y scale 1.00120096192269 z scale 1.00120096192269 remap - triclinic box = (-0.211159 -0.207649 -0.207649) to (5.63999 5.63648 5.63648) with tilt (0 0 0) - triclinic box = (-0.211159 -0.211159 -0.207649) to (5.63999 5.63999 5.63648) with tilt (0 0 0) - triclinic box = (-0.211159 -0.211159 -0.211159) to (5.63999 5.63999 5.63999) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.858427 6556.6223 200.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.0399999999985 -3.48230339548106 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00119665052343 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale ${scale} remap -change_box all x scale 1.00119665052343 y scale 1.00119665052343 z scale 1.00119665052343 remap - triclinic box = (-0.21466 -0.211159 -0.211159) to (5.64349 5.63999 5.63999) with tilt (0 0 0) - triclinic box = (-0.21466 -0.21466 -0.211159) to (5.64349 5.64349 5.63999) with tilt (0 0 0) - triclinic box = (-0.21466 -0.21466 -0.21466) to (5.64349 5.64349 5.64349) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.860764 3855.1909 201.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.1299999999987 -3.48259552223389 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00119236996892 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale ${scale} remap -change_box all x scale 1.00119236996892 y scale 1.00119236996892 z scale 1.00119236996892 remap - triclinic box = (-0.218152 -0.21466 -0.21466) to (5.64699 5.64349 5.64349) with tilt (0 0 0) - triclinic box = (-0.218152 -0.218152 -0.21466) to (5.64699 5.64699 5.64349) with tilt (0 0 0) - triclinic box = (-0.218152 -0.218152 -0.218152) to (5.64699 5.64699 5.64699) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.861902 1218.6858 201.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.2199999999989 -3.48273773096731 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00118811992934 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale ${scale} remap -change_box all x scale 1.00118811992934 y scale 1.00118811992934 z scale 1.00118811992934 remap - triclinic box = (-0.221636 -0.218152 -0.218152) to (5.65047 5.64699 5.64699) with tilt (0 0 0) - triclinic box = (-0.221636 -0.221636 -0.218152) to (5.65047 5.65047 5.64699) with tilt (0 0 0) - triclinic box = (-0.221636 -0.221636 -0.221636) to (5.65047 5.65047 5.65047) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.861869 -1354.4738 202.48 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.3099999999989 -3.48273362422406 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00118390007955 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale ${scale} remap -change_box all x scale 1.00118390007955 y scale 1.00118390007955 z scale 1.00118390007955 remap - triclinic box = (-0.225112 -0.221636 -0.221636) to (5.65395 5.65047 5.65047) with tilt (0 0 0) - triclinic box = (-0.225112 -0.225112 -0.221636) to (5.65395 5.65395 5.65047) with tilt (0 0 0) - triclinic box = (-0.225112 -0.225112 -0.225112) to (5.65395 5.65395 5.65395) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.860694 -3865.8261 203.2 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.3999999999989 -3.48258671695145 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00117971009901 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale ${scale} remap -change_box all x scale 1.00117971009901 y scale 1.00117971009901 z scale 1.00117971009901 remap - triclinic box = (-0.22858 -0.225112 -0.225112) to (5.65742 5.65395 5.65395) with tilt (0 0 0) - triclinic box = (-0.22858 -0.22858 -0.225112) to (5.65742 5.65742 5.65395) with tilt (0 0 0) - triclinic box = (-0.22858 -0.22858 -0.22858) to (5.65742 5.65742 5.65742) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.858404 -6316.8685 203.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.4899999999987 -3.48230043884065 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00117554967171 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale ${scale} remap -change_box all x scale 1.00117554967171 y scale 1.00117554967171 z scale 1.00117554967171 remap - triclinic box = (-0.23204 -0.22858 -0.22858) to (5.66088 5.65742 5.65742) with tilt (0 0 0) - triclinic box = (-0.23204 -0.23204 -0.22858) to (5.66088 5.66088 5.65742) with tilt (0 0 0) - triclinic box = (-0.23204 -0.23204 -0.23204) to (5.66088 5.66088 5.66088) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.855025 -8709.0584 204.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.5799999999985 -3.48187813659671 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00117141848607 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale ${scale} remap -change_box all x scale 1.00117141848607 y scale 1.00117141848607 z scale 1.00117141848607 remap - triclinic box = (-0.235491 -0.23204 -0.23204) to (5.66433 5.66088 5.66088) with tilt (0 0 0) - triclinic box = (-0.235491 -0.235491 -0.23204) to (5.66433 5.66433 5.66088) with tilt (0 0 0) - triclinic box = (-0.235491 -0.235491 -0.235491) to (5.66433 5.66433 5.66433) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.850585 -11043.815 205.36 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.6699999999982 -3.48132307614154 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00116731623489 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale ${scale} remap -change_box all x scale 1.00116731623489 y scale 1.00116731623489 z scale 1.00116731623489 remap - triclinic box = (-0.238935 -0.235491 -0.235491) to (5.66777 5.66433 5.66433) with tilt (0 0 0) - triclinic box = (-0.238935 -0.238935 -0.235491) to (5.66777 5.66777 5.66433) with tilt (0 0 0) - triclinic box = (-0.238935 -0.238935 -0.238935) to (5.66777 5.66777 5.66777) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.845108 -13322.519 206.08 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.7599999999983 -3.48063844475218 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00116324261524 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale ${scale} remap -change_box all x scale 1.00116324261524 y scale 1.00116324261524 z scale 1.00116324261524 remap - triclinic box = (-0.24237 -0.238935 -0.238935) to (5.67121 5.66777 5.66777) with tilt (0 0 0) - triclinic box = (-0.24237 -0.24237 -0.238935) to (5.67121 5.67121 5.66777) with tilt (0 0 0) - triclinic box = (-0.24237 -0.24237 -0.24237) to (5.67121 5.67121 5.67121) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.838619 -15546.516 206.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.8499999999986 -3.47982735313635 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00115919732841 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale ${scale} remap -change_box all x scale 1.00115919732841 y scale 1.00115919732841 z scale 1.00115919732841 remap - triclinic box = (-0.245798 -0.24237 -0.24237) to (5.67463 5.67121 5.67121) with tilt (0 0 0) - triclinic box = (-0.245798 -0.245798 -0.24237) to (5.67463 5.67463 5.67121) with tilt (0 0 0) - triclinic box = (-0.245798 -0.245798 -0.245798) to (5.67463 5.67463 5.67463) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.831143 -17717.116 207.52 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -25.9399999999987 -3.47889283744737 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00115518007984 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale ${scale} remap -change_box all x scale 1.00115518007984 y scale 1.00115518007984 z scale 1.00115518007984 remap - triclinic box = (-0.249217 -0.245798 -0.245798) to (5.67805 5.67463 5.67463) with tilt (0 0 0) - triclinic box = (-0.249217 -0.249217 -0.245798) to (5.67805 5.67805 5.67463) with tilt (0 0 0) - triclinic box = (-0.249217 -0.249217 -0.249217) to (5.67805 5.67805 5.67805) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.822703 -19835.593 208.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.0299999999988 -3.47783786124029 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00115119057903 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale ${scale} remap -change_box all x scale 1.00115119057903 y scale 1.00115119057903 z scale 1.00115119057903 remap - triclinic box = (-0.252629 -0.249217 -0.249217) to (5.68146 5.67805 5.67805) with tilt (0 0 0) - triclinic box = (-0.252629 -0.252629 -0.249217) to (5.68146 5.68146 5.67805) with tilt (0 0 0) - triclinic box = (-0.252629 -0.252629 -0.252629) to (5.68146 5.68146 5.68146) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.813323 -21903.19 208.96 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.1199999999987 -3.47666531737132 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00114722853949 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale ${scale} remap -change_box all x scale 1.00114722853949 y scale 1.00114722853949 z scale 1.00114722853949 remap - triclinic box = (-0.256033 -0.252629 -0.252629) to (5.68487 5.68146 5.68146) with tilt (0 0 0) - triclinic box = (-0.256033 -0.256033 -0.252629) to (5.68487 5.68487 5.68146) with tilt (0 0 0) - triclinic box = (-0.256033 -0.256033 -0.256033) to (5.68487 5.68487 5.68487) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.803024 -23921.116 209.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.209999999999 -3.47537802984216 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00114329367864 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale ${scale} remap -change_box all x scale 1.00114329367864 y scale 1.00114329367864 z scale 1.00114329367864 remap - triclinic box = (-0.259429 -0.256033 -0.256033) to (5.68826 5.68487 5.68487) with tilt (0 0 0) - triclinic box = (-0.259429 -0.259429 -0.256033) to (5.68826 5.68826 5.68487) with tilt (0 0 0) - triclinic box = (-0.259429 -0.259429 -0.259429) to (5.68826 5.68826 5.68826) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.79183 -25890.55 210.4 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.2999999999991 -3.4739787555912 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00113938571778 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale ${scale} remap -change_box all x scale 1.00113938571778 y scale 1.00113938571778 z scale 1.00113938571778 remap - triclinic box = (-0.262817 -0.259429 -0.259429) to (5.69165 5.68826 5.68826) with tilt (0 0 0) - triclinic box = (-0.262817 -0.262817 -0.259429) to (5.69165 5.69165 5.68826) with tilt (0 0 0) - triclinic box = (-0.262817 -0.262817 -0.262817) to (5.69165 5.69165 5.69165) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.779761 -27812.639 211.12 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.3899999999989 -3.47247018623304 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00113550438201 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale ${scale} remap -change_box all x scale 1.00113550438201 y scale 1.00113550438201 z scale 1.00113550438201 remap - triclinic box = (-0.266198 -0.262817 -0.262817) to (5.69503 5.69165 5.69165) with tilt (0 0 0) - triclinic box = (-0.266198 -0.266198 -0.262817) to (5.69503 5.69503 5.69165) with tilt (0 0 0) - triclinic box = (-0.266198 -0.266198 -0.266198) to (5.69503 5.69503 5.69503) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.76684 -29688.502 211.84 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.4799999999987 -3.47085494974826 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00113164940016 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale ${scale} remap -change_box all x scale 1.00113164940016 y scale 1.00113164940016 z scale 1.00113164940016 remap - triclinic box = (-0.269571 -0.266198 -0.266198) to (5.69841 5.69503 5.69503) with tilt (0 0 0) - triclinic box = (-0.269571 -0.269571 -0.266198) to (5.69841 5.69841 5.69503) with tilt (0 0 0) - triclinic box = (-0.269571 -0.269571 -0.269571) to (5.69841 5.69841 5.69841) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.753085 -31519.227 212.56 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.5699999999991 -3.46913561212469 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00112782050471 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale ${scale} remap -change_box all x scale 1.00112782050471 y scale 1.00112782050471 z scale 1.00112782050471 remap - triclinic box = (-0.272937 -0.269571 -0.269571) to (5.70177 5.69841 5.69841) with tilt (0 0 0) - triclinic box = (-0.272937 -0.272937 -0.269571) to (5.70177 5.70177 5.69841) with tilt (0 0 0) - triclinic box = (-0.272937 -0.272937 -0.272937) to (5.70177 5.70177 5.70177) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.738517 -33305.877 213.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.6599999999992 -3.46731467895206 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00112401743178 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale ${scale} remap -change_box all x scale 1.00112401743178 y scale 1.00112401743178 z scale 1.00112401743178 remap - triclinic box = (-0.276294 -0.272937 -0.272937) to (5.70513 5.70177 5.70177) with tilt (0 0 0) - triclinic box = (-0.276294 -0.276294 -0.272937) to (5.70513 5.70513 5.70177) with tilt (0 0 0) - triclinic box = (-0.276294 -0.276294 -0.276294) to (5.70513 5.70513 5.70513) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.723157 -35049.484 214 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.7499999999995 -3.46539459697116 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00112023992101 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale ${scale} remap -change_box all x scale 1.00112023992101 y scale 1.00112023992101 z scale 1.00112023992101 remap - triclinic box = (-0.279645 -0.276294 -0.276294) to (5.70848 5.70513 5.70513) with tilt (0 0 0) - triclinic box = (-0.279645 -0.279645 -0.276294) to (5.70848 5.70848 5.70513) with tilt (0 0 0) - triclinic box = (-0.279645 -0.279645 -0.279645) to (5.70848 5.70848 5.70848) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.707022 -36751.057 214.72 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.8399999999993 -3.46337775557919 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00111648771556 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale ${scale} remap -change_box all x scale 1.00111648771556 y scale 1.00111648771556 z scale 1.00111648771556 remap - triclinic box = (-0.282988 -0.279645 -0.279645) to (5.71182 5.70848 5.70848) with tilt (0 0 0) - triclinic box = (-0.282988 -0.282988 -0.279645) to (5.71182 5.71182 5.70848) with tilt (0 0 0) - triclinic box = (-0.282988 -0.282988 -0.282988) to (5.71182 5.71182 5.71182) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.690132 -38411.578 215.44 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -26.9299999999997 -3.46126648829251 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00111276056198 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale ${scale} remap -change_box all x scale 1.00111276056198 y scale 1.00111276056198 z scale 1.00111276056198 remap - triclinic box = (-0.286323 -0.282988 -0.282988) to (5.71516 5.71182 5.71182) with tilt (0 0 0) - triclinic box = (-0.286323 -0.286323 -0.282988) to (5.71516 5.71516 5.71182) with tilt (0 0 0) - triclinic box = (-0.286323 -0.286323 -0.286323) to (5.71516 5.71516 5.71516) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.672509 -39943.013 216.16 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.0199999999998 -3.45906362981948 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00110905821022 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale ${scale} remap -change_box all x scale 1.00110905821022 y scale 1.00110905821022 z scale 1.00110905821022 remap - triclinic box = (-0.289651 -0.286323 -0.286323) to (5.71849 5.71516 5.71516) with tilt (0 0 0) - triclinic box = (-0.289651 -0.289651 -0.286323) to (5.71849 5.71849 5.71516) with tilt (0 0 0) - triclinic box = (-0.289651 -0.289651 -0.289651) to (5.71849 5.71849 5.71849) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.654292 -41126.388 216.88 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.1099999999995 -3.45678648875684 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00110538041355 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale ${scale} remap -change_box all x scale 1.00110538041355 y scale 1.00110538041355 z scale 1.00110538041355 remap - triclinic box = (-0.292972 -0.289651 -0.289651) to (5.72181 5.71849 5.71849) with tilt (0 0 0) - triclinic box = (-0.292972 -0.292972 -0.289651) to (5.72181 5.72181 5.71849) with tilt (0 0 0) - triclinic box = (-0.292972 -0.292972 -0.292972) to (5.72181 5.72181 5.72181) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.635551 -42275.674 217.6 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.1999999999992 -3.45444383466799 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00110172692849 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale ${scale} remap -change_box all x scale 1.00110172692849 y scale 1.00110172692849 z scale 1.00110172692849 remap - triclinic box = (-0.296285 -0.292972 -0.292972) to (5.72512 5.72181 5.72181) with tilt (0 0 0) - triclinic box = (-0.296285 -0.296285 -0.292972) to (5.72512 5.72512 5.72181) with tilt (0 0 0) - triclinic box = (-0.296285 -0.296285 -0.296285) to (5.72512 5.72512 5.72512) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.6163 -43391.705 218.32 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.2899999999996 -3.45203755895375 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00109809751476 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale ${scale} remap -change_box all x scale 1.00109809751476 y scale 1.00109809751476 z scale 1.00109809751476 remap - triclinic box = (-0.299591 -0.296285 -0.296285) to (5.72843 5.72512 5.72512) with tilt (0 0 0) - triclinic box = (-0.299591 -0.299591 -0.296285) to (5.72843 5.72843 5.72512) with tilt (0 0 0) - triclinic box = (-0.299591 -0.299591 -0.299591) to (5.72843 5.72843 5.72843) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.596556 -44475.291 219.04 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.3799999999999 -3.44956950680041 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00109449193525 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale ${scale} remap -change_box all x scale 1.00109449193525 y scale 1.00109449193525 z scale 1.00109449193525 remap - triclinic box = (-0.30289 -0.299591 -0.299591) to (5.73172 5.72843 5.72843) with tilt (0 0 0) - triclinic box = (-0.30289 -0.30289 -0.299591) to (5.73172 5.73172 5.72843) with tilt (0 0 0) - triclinic box = (-0.30289 -0.30289 -0.30289) to (5.73172 5.73172 5.73172) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.576332 -45527.226 219.76 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.4700000000001 -3.44704147836752 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00109090995595 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale ${scale} remap -change_box all x scale 1.00109090995595 y scale 1.00109090995595 z scale 1.00109090995595 remap - triclinic box = (-0.306181 -0.30289 -0.30289) to (5.73502 5.73172 5.73172) with tilt (0 0 0) - triclinic box = (-0.306181 -0.306181 -0.30289) to (5.73502 5.73502 5.73172) with tilt (0 0 0) - triclinic box = (-0.306181 -0.306181 -0.306181) to (5.73502 5.73502 5.73502) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.555642 -46548.278 220.48 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.5599999999998 -3.44445522994241 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00108735134592 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale ${scale} remap -change_box all x scale 1.00108735134592 y scale 1.00108735134592 z scale 1.00108735134592 remap - triclinic box = (-0.309466 -0.306181 -0.306181) to (5.7383 5.73502 5.73502) with tilt (0 0 0) - triclinic box = (-0.309466 -0.309466 -0.306181) to (5.7383 5.7383 5.73502) with tilt (0 0 0) - triclinic box = (-0.309466 -0.309466 -0.309466) to (5.7383 5.7383 5.7383) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.5345 -47539.201 221.2 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.6500000000002 -3.44181247506245 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00108381587718 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale ${scale} remap -change_box all x scale 1.00108381587718 y scale 1.00108381587718 z scale 1.00108381587718 remap - triclinic box = (-0.312743 -0.309466 -0.309466) to (5.74158 5.7383 5.7383) with tilt (0 0 0) - triclinic box = (-0.312743 -0.312743 -0.309466) to (5.74158 5.74158 5.7383) with tilt (0 0 0) - triclinic box = (-0.312743 -0.312743 -0.312743) to (5.74158 5.74158 5.74158) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.512919 -48500.725 221.92 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.74 -3.43911488560607 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00108030332476 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale ${scale} remap -change_box all x scale 1.00108030332476 y scale 1.00108030332476 z scale 1.00108030332476 remap - triclinic box = (-0.316013 -0.312743 -0.312743) to (5.74485 5.74158 5.74158) with tilt (0 0 0) - triclinic box = (-0.316013 -0.316013 -0.312743) to (5.74485 5.74485 5.74158) with tilt (0 0 0) - triclinic box = (-0.316013 -0.316013 -0.316013) to (5.74485 5.74485 5.74485) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.490913 -49433.564 222.64 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.8300000000003 -3.43636409285328 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00107681346655 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale ${scale} remap -change_box all x scale 1.00107681346655 y scale 1.00107681346655 z scale 1.00107681346655 remap - triclinic box = (-0.319277 -0.316013 -0.316013) to (5.74811 5.74485 5.74485) with tilt (0 0 0) - triclinic box = (-0.319277 -0.319277 -0.316013) to (5.74811 5.74811 5.74485) with tilt (0 0 0) - triclinic box = (-0.319277 -0.319277 -0.319277) to (5.74811 5.74811 5.74811) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.468494 -50338.414 223.36 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -27.9200000000003 -3.43356168851709 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00107334608333 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale ${scale} remap -change_box all x scale 1.00107334608333 y scale 1.00107334608333 z scale 1.00107334608333 remap - triclinic box = (-0.322533 -0.319277 -0.319277) to (5.75137 5.74811 5.74811) with tilt (0 0 0) - triclinic box = (-0.322533 -0.322533 -0.319277) to (5.75137 5.75137 5.74811) with tilt (0 0 0) - triclinic box = (-0.322533 -0.322533 -0.322533) to (5.75137 5.75137 5.75137) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.445674 -51215.952 224.08 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.0100000000003 -3.43070922574611 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00106990095868 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale ${scale} remap -change_box all x scale 1.00106990095868 y scale 1.00106990095868 z scale 1.00106990095868 remap - triclinic box = (-0.325782 -0.322533 -0.322533) to (5.75462 5.75137 5.75137) with tilt (0 0 0) - triclinic box = (-0.325782 -0.325782 -0.322533) to (5.75462 5.75462 5.75137) with tilt (0 0 0) - triclinic box = (-0.325782 -0.325782 -0.325782) to (5.75462 5.75462 5.75462) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.422466 -52066.839 224.8 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.0999999999999 -3.42780822009964 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00106647787897 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale ${scale} remap -change_box all x scale 1.00106647787897 y scale 1.00106647787897 z scale 1.00106647787897 remap - triclinic box = (-0.329024 -0.325782 -0.325782) to (5.75786 5.75462 5.75462) with tilt (0 0 0) - triclinic box = (-0.329024 -0.329024 -0.325782) to (5.75786 5.75786 5.75462) with tilt (0 0 0) - triclinic box = (-0.329024 -0.329024 -0.329024) to (5.75786 5.75786 5.75786) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.398881 -52891.72 225.52 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.1900000000001 -3.424860150496 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00106307663326 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale ${scale} remap -change_box all x scale 1.00106307663326 y scale 1.00106307663326 z scale 1.00106307663326 remap - triclinic box = (-0.33226 -0.329024 -0.329024) to (5.76109 5.75786 5.75786) with tilt (0 0 0) - triclinic box = (-0.33226 -0.33226 -0.329024) to (5.76109 5.76109 5.75786) with tilt (0 0 0) - triclinic box = (-0.33226 -0.33226 -0.33226) to (5.76109 5.76109 5.76109) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.374932 -53691.221 226.24 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.28 -3.42186646013476 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00105969701333 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale ${scale} remap -change_box all x scale 1.00105969701333 y scale 1.00105969701333 z scale 1.00105969701333 remap - triclinic box = (-0.335488 -0.33226 -0.33226) to (5.76432 5.76109 5.76109) with tilt (0 0 0) - triclinic box = (-0.335488 -0.335488 -0.33226) to (5.76432 5.76432 5.76109) with tilt (0 0 0) - triclinic box = (-0.335488 -0.335488 -0.335488) to (5.76432 5.76432 5.76432) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.350628 -54465.955 226.96 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.3700000000003 -3.41882855739378 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00105633881357 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale ${scale} remap -change_box all x scale 1.00105633881357 y scale 1.00105633881357 z scale 1.00105633881357 remap - triclinic box = (-0.33871 -0.335488 -0.335488) to (5.76755 5.76432 5.76432) with tilt (0 0 0) - triclinic box = (-0.33871 -0.33871 -0.335488) to (5.76755 5.76755 5.76432) with tilt (0 0 0) - triclinic box = (-0.33871 -0.33871 -0.33871) to (5.76755 5.76755 5.76755) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.325983 -55216.518 227.68 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.4600000000007 -3.4157478167018 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00105300183098 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale ${scale} remap -change_box all x scale 1.00105300183098 y scale 1.00105300183098 z scale 1.00105300183098 remap - triclinic box = (-0.341925 -0.33871 -0.33871) to (5.77076 5.76755 5.76755) with tilt (0 0 0) - triclinic box = (-0.341925 -0.341925 -0.33871) to (5.77076 5.77076 5.76755) with tilt (0 0 0) - triclinic box = (-0.341925 -0.341925 -0.341925) to (5.77076 5.77076 5.77076) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.301005 -55943.493 228.4 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.5500000000008 -3.41262557938724 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00104968586512 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale ${scale} remap -change_box all x scale 1.00104968586512 y scale 1.00104968586512 z scale 1.00104968586512 remap - triclinic box = (-0.345133 -0.341925 -0.341925) to (5.77397 5.77076 5.77076) with tilt (0 0 0) - triclinic box = (-0.345133 -0.345133 -0.341925) to (5.77397 5.77397 5.77076) with tilt (0 0 0) - triclinic box = (-0.345133 -0.345133 -0.345133) to (5.77397 5.77397 5.77397) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.275705 -56647.446 229.12 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.6400000000005 -3.40946315450402 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00104639071808 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale ${scale} remap -change_box all x scale 1.00104639071808 y scale 1.00104639071808 z scale 1.00104639071808 remap - triclinic box = (-0.348335 -0.345133 -0.345133) to (5.77717 5.77397 5.77397) with tilt (0 0 0) - triclinic box = (-0.348335 -0.348335 -0.345133) to (5.77717 5.77717 5.77397) with tilt (0 0 0) - triclinic box = (-0.348335 -0.348335 -0.348335) to (5.77717 5.77717 5.77717) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.250095 -57328.932 229.84 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.7300000000009 -3.40626181963491 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00104311619438 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale ${scale} remap -change_box all x scale 1.00104311619438 y scale 1.00104311619438 z scale 1.00104311619438 remap - triclinic box = (-0.351529 -0.348335 -0.348335) to (5.78036 5.77717 5.77717) with tilt (0 0 0) - triclinic box = (-0.351529 -0.351529 -0.348335) to (5.78036 5.78036 5.77717) with tilt (0 0 0) - triclinic box = (-0.351529 -0.351529 -0.351529) to (5.78036 5.78036 5.78036) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.224183 -57988.489 230.56 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.8200000000006 -3.40302282167349 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00103986210104 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale ${scale} remap -change_box all x scale 1.00103986210104 y scale 1.00103986210104 z scale 1.00103986210104 remap - triclinic box = (-0.354718 -0.351529 -0.351529) to (5.78355 5.78036 5.78036) with tilt (0 0 0) - triclinic box = (-0.354718 -0.354718 -0.351529) to (5.78355 5.78355 5.78036) with tilt (0 0 0) - triclinic box = (-0.354718 -0.354718 -0.354718) to (5.78355 5.78355 5.78355) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.197979 -58626.644 231.28 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -28.9100000000005 -3.39974737758459 - -next i -jump SELF loop -variable i loop ${ndelta} -variable i loop 100 - -change_box all x scale ${scale} y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00103662824744 y scale ${scale} z scale ${scale} remap -change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale ${scale} remap -change_box all x scale 1.00103662824744 y scale 1.00103662824744 z scale 1.00103662824744 remap - triclinic box = (-0.357899 -0.354718 -0.354718) to (5.78673 5.78355 5.78355) with tilt (0 0 0) - triclinic box = (-0.357899 -0.357899 -0.354718) to (5.78673 5.78673 5.78355) with tilt (0 0 0) - triclinic box = (-0.357899 -0.357899 -0.357899) to (5.78673 5.78673 5.78673) with tilt (0 0 0) - -# calculate energy -# no energy minimization needed for zincblende - -run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 2.31867 Mbytes -Step Temp PotEng Press Volume - 0 0 -27.171493 -59243.909 232 -Loop time of 0 on 1 procs for 0 steps with 8 atoms - -0.0% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0 | 0 | 0 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0 | 0 | 0 | 0.0 | 0.00 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 - -Nlocal: 8 ave 8 max 8 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 272 ave 272 max 272 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 368 ave 368 max 368 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 368 -Ave neighs/atom = 46 -Neighbor list builds = 0 -Dangerous builds = 0 -print "${volatom} ${eatom}" append ${evsvolfile} -print "${volatom} ${eatom}" append evsvol.dat -29.0000000000008 -3.39643667514478 - -next i -jump SELF loop -Total wall time: 0:00:00 diff --git a/examples/vashishta/log.5Oct16.vashishta.sio2.g++.4 b/examples/vashishta/log.5Oct16.vashishta.sio2.g++.4 deleted file mode 100644 index c16943f4dc920ae850c6ce11a78a6c3ba8fd27bb..0000000000000000000000000000000000000000 --- a/examples/vashishta/log.5Oct16.vashishta.sio2.g++.4 +++ /dev/null @@ -1,86 +0,0 @@ -LAMMPS (5 Oct 2016) -# test Vashishta potential for quartz - -units metal -boundary p p p - -atom_style atomic - -read_data data.quartz - triclinic box = (0 0 0) to (4.9134 4.25513 5.4052) with tilt (-2.4567 0 0) - 2 by 1 by 2 MPI processor grid - reading atoms ... - 9 atoms - -replicate 4 4 4 - triclinic box = (0 0 0) to (19.6536 17.0205 21.6208) with tilt (-9.8268 0 0) - 2 by 1 by 2 MPI processor grid - 576 atoms -velocity all create 2000.0 277387 mom yes -displace_atoms all move 0.05 0.9 0.4 units box - -pair_style vashishta -pair_coeff * * SiO.1990.vashishta Si O -Reading potential file SiO.1990.vashishta with DATE: 2015-10-14 - -neighbor 0.3 bin -neigh_modify delay 10 - -fix 1 all nve -thermo 10 -timestep 0.001 - -#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz -#dump_modify 1 element Si O - -run 100 -Neighbor list info ... - 1 neighbor list requests - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.3 - ghost atom cutoff = 10.3 - binsize = 5.15 -> bins = 6 4 5 -Memory usage per processor = 2.50221 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 2000 -5280.875 0 -5132.2259 -20502.321 - 10 895.65237 -5198.402 0 -5131.833 419.34676 - 20 932.93463 -5201.1569 0 -5131.8169 -21407.961 - 30 936.09591 -5201.3998 0 -5131.8248 -32531.168 - 40 930.05159 -5201.0073 0 -5131.8816 -46445.212 - 50 904.64676 -5199.062 0 -5131.8245 -31402.385 - 60 1005.5353 -5206.5725 0 -5131.8365 -29790.442 - 70 941.02343 -5201.7644 0 -5131.8232 -23046.796 - 80 1020.1044 -5207.6763 0 -5131.8574 -13488.675 - 90 912.75535 -5199.651 0 -5131.8108 2715.5897 - 100 998.97588 -5206.1008 0 -5131.8523 6024.3651 -Loop time of 0.592926 on 4 procs for 100 steps with 576 atoms - -Performance: 14.572 ns/day, 1.647 hours/ns, 168.655 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.52105 | 0.52662 | 0.5338 | 0.8 | 88.82 -Neigh | 0.017895 | 0.018018 | 0.018194 | 0.1 | 3.04 -Comm | 0.039864 | 0.047185 | 0.052807 | 2.6 | 7.96 -Output | 0.00022006 | 0.00027043 | 0.00031042 | 0.2 | 0.05 -Modify | 0.00026655 | 0.00027591 | 0.00029397 | 0.1 | 0.05 -Other | | 0.0005552 | | | 0.09 - -Nlocal: 144 ave 146 max 143 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Nghost: 3031 ave 3032 max 3030 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 52617.5 ave 53258 max 52208 min -Histogram: 2 0 0 0 1 0 0 0 0 1 - -Total # of neighbors = 210470 -Ave neighs/atom = 365.399 -Neighbor list builds = 10 -Dangerous builds = 10 - -Total wall time: 0:00:00 diff --git a/examples/voronoi/log.5Oct16.voronoi.2d.g++.1 b/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 similarity index 81% rename from examples/voronoi/log.5Oct16.voronoi.2d.g++.1 rename to examples/voronoi/log.27Nov18.voronoi.2d.g++.1 index 4366a725ca90beca9c2f1d080e2e70a9291fea4f..a591db8b4f637b3c9702cc8f7d1ac359d2913226 100644 --- a/examples/voronoi/log.5Oct16.voronoi.2d.g++.1 +++ b/examples/voronoi/log.27Nov18.voronoi.2d.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems variable rcut equal 10.0 @@ -29,6 +30,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10) 1 by 1 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms + Time spent = 0.000315905 secs mass 1 1.0 @@ -55,19 +57,24 @@ thermo 1 # run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 -Memory usage per processor = 2.37519 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.007 | 3.007 | 3.007 Mbytes c_volvor v_volsys Volume v_err 277.12813 277.12813 27.712813 5.6843419e-14 Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -98,13 +105,13 @@ Dangerous builds = 0 change_box all boundary f f p run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 7.05652 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.688 | 7.688 | 7.688 Mbytes c_volvor v_volsys Volume v_err 277.12813 277.12813 27.712813 3.4106051e-13 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms +Loop time of 4.76837e-07 on 1 procs for 0 steps with 32 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -114,7 +121,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 4.768e-07 | | |100.00 Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/voronoi/log.5Oct16.voronoi.2d.g++.4 b/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 similarity index 79% rename from examples/voronoi/log.5Oct16.voronoi.2d.g++.4 rename to examples/voronoi/log.27Nov18.voronoi.2d.g++.4 index bdf134225c881ed64d4ba0b260dee091e1ec4c06..841f8dcb81d37b99ae266c7570c8a840d5a97fce 100644 --- a/examples/voronoi/log.5Oct16.voronoi.2d.g++.4 +++ b/examples/voronoi/log.27Nov18.voronoi.2d.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Test volume definitions for 2d and finite systems variable rcut equal 10.0 @@ -29,6 +30,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10) 2 by 2 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms + Time spent = 0.000319481 secs mass 1 1.0 @@ -55,19 +57,24 @@ thermo 1 # run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 20 -Memory usage per processor = 2.41069 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.042 | 3.042 | 3.042 Mbytes c_volvor v_volsys Volume v_err 277.12813 277.12813 27.712813 5.1159077e-13 -Loop time of 4.05312e-06 on 4 procs for 0 steps with 32 atoms +Loop time of 2.79546e-05 on 4 procs for 0 steps with 32 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +51.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -77,7 +84,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 4.053e-06 | | |100.00 +Other | | 2.795e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -98,13 +105,13 @@ Dangerous builds = 0 change_box all boundary f f p run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 7.04625 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.678 | 7.678 | 7.678 Mbytes c_volvor v_volsys Volume v_err 277.12813 277.12813 27.712813 3.4106051e-13 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 32 atoms +Loop time of 1.88947e-05 on 4 procs for 0 steps with 32 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +47.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -114,7 +121,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 1.889e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/voronoi/log.5Oct16.voronoi.data.g++.1 b/examples/voronoi/log.27Nov18.voronoi.data.g++.1 similarity index 82% rename from examples/voronoi/log.5Oct16.voronoi.data.g++.1 rename to examples/voronoi/log.27Nov18.voronoi.data.g++.1 index c3d5e2cc82ce934d5980a11341bd20aa18779042..04bc629d87d94e5091bbb111211fe17bf2461991 100644 --- a/examples/voronoi/log.5Oct16.voronoi.data.g++.1 +++ b/examples/voronoi/log.27Nov18.voronoi.data.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Exercise different output data options variable len equal 4.0 @@ -25,6 +26,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10) 1 by 1 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms + Time spent = 0.000315666 secs mass 1 1.0 @@ -63,19 +65,24 @@ thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] thermo 1 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.5 ghost atom cutoff = 3.5 -Memory usage per processor = 9.40674 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 10.04 | 10.04 | 10.04 Mbytes c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 277.12813 277.12813 27.712813 3.9790393e-13 0 186 12 36 0 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 32 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -85,7 +92,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -128,13 +135,13 @@ thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] thermo 1 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.15503 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.787 | 8.787 | 8.787 Mbytes c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] 1215.0706 0 186 12 36 0 -Loop time of 1.19209e-06 on 1 procs for 0 steps with 32 atoms +Loop time of 7.15256e-07 on 1 procs for 0 steps with 32 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +139.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -144,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.192e-06 | | |100.00 +Other | | 7.153e-07 | | |100.00 Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 diff --git a/examples/voronoi/log.5Oct16.voronoi.data.g++.4 b/examples/voronoi/log.27Nov18.voronoi.data.g++.4 similarity index 82% rename from examples/voronoi/log.5Oct16.voronoi.data.g++.4 rename to examples/voronoi/log.27Nov18.voronoi.data.g++.4 index 097ba91347f060b1feec216e0d58906f39e1459d..be028e4d2f1a289a95d773c378b4da8426264127 100644 --- a/examples/voronoi/log.5Oct16.voronoi.data.g++.4 +++ b/examples/voronoi/log.27Nov18.voronoi.data.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Exercise different output data options variable len equal 4.0 @@ -25,6 +26,7 @@ Created orthogonal box = (0 0 0) to (4 6.9282 10) 2 by 2 by 1 MPI processor grid create_atoms 1 region atoms Created 32 atoms + Time spent = 0.000311136 secs mass 1 1.0 @@ -63,19 +65,24 @@ thermo_style custom c_volvor v_volsys vol v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] thermo 1 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 3.5 ghost atom cutoff = 3.5 -Memory usage per processor = 9.29039 Mbytes + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/nsq/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.922 | 9.922 | 9.922 Mbytes c_volvor v_volsys Volume v_err c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 277.12813 277.12813 27.712813 3.4106051e-13 0 186 12 36 0 -Loop time of 5.00679e-06 on 4 procs for 0 steps with 32 atoms +Loop time of 1.40667e-05 on 4 procs for 0 steps with 32 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +46.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -85,7 +92,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.007e-06 | | |100.00 +Other | | 1.407e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -128,13 +135,13 @@ thermo_style custom c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] thermo 1 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.03996 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes c_sumarea c_v2[3] c_v2[4] c_v2[5] c_v2[6] c_v2[7] 1215.0706 0 186 12 36 0 -Loop time of 1.90735e-06 on 4 procs for 0 steps with 32 atoms +Loop time of 2.71797e-05 on 4 procs for 0 steps with 32 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +57.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -144,7 +151,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-06 | | |100.00 +Other | | 2.718e-05 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/voronoi/log.5Oct16.voronoi.g++.1 b/examples/voronoi/log.27Nov18.voronoi.g++.1 similarity index 78% rename from examples/voronoi/log.5Oct16.voronoi.g++.1 rename to examples/voronoi/log.27Nov18.voronoi.g++.1 index b76e99038ed4bc1202dabf1a6887baee3f04de33..c1d56b0eb72885cf69e55dcf526c5710438b2541 100644 --- a/examples/voronoi/log.5Oct16.voronoi.g++.1 +++ b/examples/voronoi/log.27Nov18.voronoi.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Test of Kawasaki Dynamics on LJ test system units metal @@ -19,6 +20,7 @@ Created orthogonal box = (0 0 0) to (10 10 10) 1 by 1 by 1 MPI processor grid create_atoms 1 box basis 1 2 Created 4000 atoms + Time spent = 0.00091362 secs mass 1 50 mass 2 50 @@ -60,20 +62,25 @@ compute r0 all reduce sum c_v1[1] thermo_style custom c_r0 variable t1 equal c_r0 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.3 ghost atom cutoff = 5 - binsize = 1.15 -> bins = 9 9 9 -Memory usage per processor = 8.74398 Mbytes + binsize = 1.15, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes c_r0 1000 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms +Loop time of 1.43051e-06 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -83,7 +90,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -114,13 +121,13 @@ thermo_style custom c_r0 c_r1 variable t2a equal c_r0 variable t2b equal c_r1 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.74398 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes c_r0 c_r1 1000 0 -Loop time of 0 on 1 procs for 0 steps with 4000 atoms +Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +167.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -130,7 +137,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 1.192e-06 | | |100.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -162,13 +169,13 @@ compute r0 all reduce sum c_v1[1] thermo_style custom c_r0 variable t3 equal c_r0 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.74398 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 11.02 | 11.02 | 11.02 Mbytes c_r0 1000 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms +Loop time of 1.43051e-06 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +279.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -178,7 +185,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.431e-06 | | |100.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -204,25 +211,25 @@ undump d1 compute v1 type2 voronoi/atom edge_histo 8 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.53036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 12000 0 0 0 0 0 0 12000 0 0 0 -Loop time of 0.454686 on 1 procs for 1 steps with 4000 atoms +Loop time of 0.314834 on 1 procs for 1 steps with 4000 atoms -Performance: 0.190 ns/day, 126.302 hours/ns, 2.199 timesteps/s -99.8% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.274 ns/day, 87.454 hours/ns, 3.176 timesteps/s +98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0058758 | 0.0058758 | 0.0058758 | 0.0 | 1.29 +Pair | 0.0057888 | 0.0057888 | 0.0057888 | 0.0 | 1.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.04 -Output | 0.44856 | 0.44856 | 0.44856 | 0.0 | 98.65 -Modify | 1.9073e-06 | 1.9073e-06 | 1.9073e-06 | 0.0 | 0.00 -Other | | 6.723e-05 | | | 0.01 +Comm | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.07 +Output | 0.30878 | 0.30878 | 0.30878 | 0.0 | 98.08 +Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00 +Other | | 3.266e-05 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -242,25 +249,25 @@ uncompute v1 compute v1 all voronoi/atom edge_histo 8 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.53036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 48000 0 0 0 0 0 0 48000 0 0 0 -Loop time of 0.474271 on 1 procs for 1 steps with 4000 atoms +Loop time of 0.325299 on 1 procs for 1 steps with 4000 atoms -Performance: 0.182 ns/day, 131.742 hours/ns, 2.108 timesteps/s -100.1% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.266 ns/day, 90.361 hours/ns, 3.074 timesteps/s +98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.005832 | 0.005832 | 0.005832 | 0.0 | 1.23 +Pair | 0.0057862 | 0.0057862 | 0.0057862 | 0.0 | 1.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.04 -Output | 0.46822 | 0.46822 | 0.46822 | 0.0 | 98.72 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 5.007e-05 | | | 0.01 +Comm | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.07 +Output | 0.31925 | 0.31925 | 0.31925 | 0.0 | 98.14 +Modify | 7.1526e-07 | 7.1526e-07 | 7.1526e-07 | 0.0 | 0.00 +Other | | 3.242e-05 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -283,25 +290,25 @@ displace_atoms all random 0.01 0.01 0.01 31423 compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.53036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 48000 0 0 0 0 0 0 48000 0 0 0 -Loop time of 0.465207 on 1 procs for 1 steps with 4000 atoms +Loop time of 0.340279 on 1 procs for 1 steps with 4000 atoms -Performance: 0.186 ns/day, 129.224 hours/ns, 2.150 timesteps/s -99.7% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.254 ns/day, 94.522 hours/ns, 2.939 timesteps/s +98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.006129 | 0.006129 | 0.006129 | 0.0 | 1.32 +Pair | 0.0062513 | 0.0062513 | 0.0062513 | 0.0 | 1.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.04 -Output | 0.45886 | 0.45886 | 0.45886 | 0.0 | 98.64 -Modify | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00 -Other | | 4.482e-05 | | | 0.01 +Comm | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.07 +Output | 0.33376 | 0.33376 | 0.33376 | 0.0 | 98.09 +Modify | 7.1526e-07 | 7.1526e-07 | 7.1526e-07 | 0.0 | 0.00 +Other | | 3.171e-05 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -326,28 +333,29 @@ lattice bcc 1 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 1 1 1 create_atoms 1 box Created 2000 atoms + Time spent = 0.000280142 secs compute v1 all voronoi/atom edge_histo 8 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.53036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 12000 0 16000 0 0 0 0 12000 0 16000 0 -Loop time of 0.196673 on 1 procs for 1 steps with 2000 atoms +Loop time of 0.140848 on 1 procs for 1 steps with 2000 atoms -Performance: 0.439 ns/day, 54.631 hours/ns, 5.085 timesteps/s -100.2% CPU use with 1 MPI tasks x no OpenMP threads +Performance: 0.613 ns/day, 39.125 hours/ns, 7.100 timesteps/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0014789 | 0.0014789 | 0.0014789 | 0.0 | 0.75 +Pair | 0.0014246 | 0.0014246 | 0.0014246 | 0.0 | 1.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.04 -Output | 0.19509 | 0.19509 | 0.19509 | 0.0 | 99.20 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.907e-05 | | | 0.01 +Comm | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.08 +Output | 0.13929 | 0.13929 | 0.13929 | 0.0 | 98.89 +Modify | 4.7684e-07 | 4.7684e-07 | 4.7684e-07 | 0.0 | 0.00 +Other | | 1.884e-05 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -372,6 +380,7 @@ lattice fcc 1 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 1 1 1 create_atoms 1 box basis 1 2 Created 4000 atoms + Time spent = 0.00044775 secs # # TEST 5: Occupation analysis @@ -397,13 +406,13 @@ variable d5d equal c_v1[257][2] thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.53036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 8.81 | 8.81 | 8.81 Mbytes c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 4000 4000 1 1 1 1 -Loop time of 0 on 1 procs for 0 steps with 4000 atoms +Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -413,7 +422,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 0 | | | 0.00 +Other | | 1.192e-06 | | |100.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -464,13 +473,13 @@ set atom 13 x 4.4500000000000001776 y 6.4500000000000001776 z 0.4500000000000000 1 settings made for z run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 7.03036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.31 | 9.31 | 9.31 Mbytes c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 4000 4002 0 2 2 2 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms +Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -480,7 +489,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.192e-06 | | |100.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -511,13 +520,13 @@ set atom 13 x 3.25 y 0.25 z 0.25 1 settings made for z run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 7.03036 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.31 | 9.31 | 9.31 Mbytes c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 4000 4000 1 1 1 1 Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +314.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -570,20 +579,25 @@ compute r0 all reduce sum c_v1[1] thermo_style custom c_r0 variable t6 equal c_r0 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.3 ghost atom cutoff = 5 - binsize = 1.15 -> bins = 14 9 9 -Memory usage per processor = 12.5794 Mbytes + binsize = 1.15, bins = 14 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 15.06 | 15.06 | 15.06 Mbytes c_r0 1000 -Loop time of 9.53674e-07 on 1 procs for 0 steps with 4000 atoms +Loop time of 1.19209e-06 on 1 procs for 0 steps with 4000 atoms -0.0% CPU use with 1 MPI tasks x no OpenMP threads +251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -593,7 +607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 9.537e-07 | | |100.00 +Other | | 1.192e-06 | | |100.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -616,4 +630,4 @@ undump d1 print TEST_DONE TEST_DONE -Total wall time: 0:00:06 +Total wall time: 0:00:04 diff --git a/examples/voronoi/log.5Oct16.voronoi.g++.4 b/examples/voronoi/log.27Nov18.voronoi.g++.4 similarity index 77% rename from examples/voronoi/log.5Oct16.voronoi.g++.4 rename to examples/voronoi/log.27Nov18.voronoi.g++.4 index ba5dfa48c0fe21f1985d72e145b329d63298ebd5..37e861be7016182af8f170890fd626205a40ed02 100644 --- a/examples/voronoi/log.5Oct16.voronoi.g++.4 +++ b/examples/voronoi/log.27Nov18.voronoi.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (5 Oct 2016) +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task # Test of Kawasaki Dynamics on LJ test system units metal @@ -19,6 +20,7 @@ Created orthogonal box = (0 0 0) to (10 10 10) 1 by 2 by 2 MPI processor grid create_atoms 1 box basis 1 2 Created 4000 atoms + Time spent = 0.000644922 secs mass 1 50 mass 2 50 @@ -60,20 +62,25 @@ compute r0 all reduce sum c_v1[1] thermo_style custom c_r0 variable t1 equal c_r0 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.3 ghost atom cutoff = 5 - binsize = 1.15 -> bins = 9 9 9 -Memory usage per processor = 8.20003 Mbytes + binsize = 1.15, bins = 9 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.228 | 9.228 | 9.228 Mbytes c_r0 1000 -Loop time of 1.29938e-05 on 4 procs for 0 steps with 4000 atoms +Loop time of 2.08616e-06 on 4 procs for 0 steps with 4000 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +167.8% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -83,7 +90,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.299e-05 | | |100.00 +Other | | 2.086e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -114,13 +121,13 @@ thermo_style custom c_r0 c_r1 variable t2a equal c_r0 variable t2b equal c_r1 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.20003 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.228 | 9.228 | 9.228 Mbytes c_r0 c_r1 1000 0 -Loop time of 1.66893e-06 on 4 procs for 0 steps with 4000 atoms +Loop time of 4.52995e-06 on 4 procs for 0 steps with 4000 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +132.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -130,7 +137,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.669e-06 | | |100.00 +Other | | 4.53e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -162,13 +169,13 @@ compute r0 all reduce sum c_v1[1] thermo_style custom c_r0 variable t3 equal c_r0 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 8.20003 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 9.228 | 9.228 | 9.228 Mbytes c_r0 1000 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 4000 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +162.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -178,7 +185,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -204,25 +211,25 @@ undump d1 compute v1 type2 voronoi/atom edge_histo 8 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.14663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 12000 0 0 0 0 0 0 12000 0 0 0 -Loop time of 0.277843 on 4 procs for 1 steps with 4000 atoms +Loop time of 0.181586 on 4 procs for 1 steps with 4000 atoms -Performance: 0.311 ns/day, 77.179 hours/ns, 3.599 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.476 ns/day, 50.441 hours/ns, 5.507 timesteps/s +98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.0014799 | 0.0015165 | 0.001543 | 0.1 | 0.55 +Pair | 0.0015094 | 0.0015393 | 0.0016015 | 0.1 | 0.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00051594 | 0.00054592 | 0.00059509 | 0.1 | 0.20 -Output | 0.27569 | 0.27571 | 0.27571 | 0.0 | 99.23 -Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00 -Other | | 7.474e-05 | | | 0.03 +Comm | 0.00039601 | 0.00046033 | 0.00049233 | 0.0 | 0.25 +Output | 0.17947 | 0.1795 | 0.17956 | 0.0 | 98.85 +Modify | 4.7684e-07 | 7.1526e-07 | 9.5367e-07 | 0.0 | 0.00 +Other | | 9e-05 | | | 0.05 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -242,25 +249,25 @@ uncompute v1 compute v1 all voronoi/atom edge_histo 8 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.14663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 48000 0 0 0 0 0 0 48000 0 0 0 -Loop time of 0.275933 on 4 procs for 1 steps with 4000 atoms +Loop time of 0.184754 on 4 procs for 1 steps with 4000 atoms -Performance: 0.313 ns/day, 76.648 hours/ns, 3.624 timesteps/s -99.7% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.468 ns/day, 51.321 hours/ns, 5.413 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.001452 | 0.0014912 | 0.0015581 | 0.1 | 0.54 +Pair | 0.0015123 | 0.0015253 | 0.0015385 | 0.0 | 0.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00044107 | 0.00050235 | 0.00053501 | 0.2 | 0.18 -Output | 0.27389 | 0.2739 | 0.27391 | 0.0 | 99.26 -Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00 -Other | | 3.755e-05 | | | 0.01 +Comm | 0.00038028 | 0.00039649 | 0.00040984 | 0.0 | 0.21 +Output | 0.18271 | 0.18273 | 0.1828 | 0.0 | 98.91 +Modify | 7.1526e-07 | 8.9407e-07 | 9.5367e-07 | 0.0 | 0.00 +Other | | 0.0001001 | | | 0.05 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -283,25 +290,25 @@ displace_atoms all random 0.01 0.01 0.01 31423 compute v1 all voronoi/atom edge_histo 8 edge_threshold 0.1 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.14663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 48000 0 0 0 0 0 0 48000 0 0 0 -Loop time of 0.274319 on 4 procs for 1 steps with 4000 atoms +Loop time of 0.191424 on 4 procs for 1 steps with 4000 atoms -Performance: 0.315 ns/day, 76.200 hours/ns, 3.645 timesteps/s -99.6% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.451 ns/day, 53.173 hours/ns, 5.224 timesteps/s +98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.001529 | 0.0015675 | 0.0016341 | 0.1 | 0.57 +Pair | 0.0016205 | 0.0016853 | 0.0018284 | 0.2 | 0.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00042391 | 0.00048423 | 0.00051594 | 0.2 | 0.18 -Output | 0.27222 | 0.27223 | 0.27224 | 0.0 | 99.24 -Modify | 0 | 4.7684e-07 | 9.5367e-07 | 0.1 | 0.00 -Other | | 3.517e-05 | | | 0.01 +Comm | 0.00041676 | 0.00055587 | 0.00062323 | 0.0 | 0.29 +Output | 0.18905 | 0.18907 | 0.18915 | 0.0 | 98.77 +Modify | 1.1921e-06 | 1.2517e-06 | 1.4305e-06 | 0.0 | 0.00 +Other | | 0.0001094 | | | 0.06 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -326,28 +333,29 @@ lattice bcc 1 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 1 1 1 create_atoms 1 box Created 2000 atoms + Time spent = 0.000178576 secs compute v1 all voronoi/atom edge_histo 8 thermo_style custom c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] run 1 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.14663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes c_v1[1] c_v1[2] c_v1[3] c_v1[4] c_v1[5] c_v1[6] c_v1[7] 0 0 0 12000 0 16000 0 0 0 0 12000 0 16000 0 -Loop time of 0.119681 on 4 procs for 1 steps with 2000 atoms +Loop time of 0.0871635 on 4 procs for 1 steps with 2000 atoms -Performance: 0.722 ns/day, 33.245 hours/ns, 8.356 timesteps/s -99.8% CPU use with 4 MPI tasks x no OpenMP threads +Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s +96.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.00036597 | 0.00036877 | 0.00037217 | 0.0 | 0.31 +Pair | 0.00038028 | 0.00038761 | 0.00040364 | 0.0 | 0.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0002737 | 0.00027668 | 0.00027895 | 0.0 | 0.23 -Output | 0.11901 | 0.11902 | 0.11902 | 0.0 | 99.45 -Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 1.681e-05 | | | 0.01 +Comm | 0.00020146 | 0.00021631 | 0.00022292 | 0.0 | 0.25 +Output | 0.086468 | 0.086487 | 0.086541 | 0.0 | 99.22 +Modify | 4.7684e-07 | 7.1526e-07 | 9.5367e-07 | 0.0 | 0.00 +Other | | 7.224e-05 | | | 0.08 Nlocal: 500 ave 500 max 500 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -372,6 +380,7 @@ lattice fcc 1 origin 0.25 0.25 0.25 Lattice spacing in x,y,z = 1 1 1 create_atoms 1 box basis 1 2 Created 4000 atoms + Time spent = 0.000248909 secs # # TEST 5: Occupation analysis @@ -397,13 +406,13 @@ variable d5d equal c_v1[257][2] thermo_style custom c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.14663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.175 | 7.175 | 7.175 Mbytes c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 4000 4000 1 1 1 1 -Loop time of 2.14577e-06 on 4 procs for 0 steps with 4000 atoms +Loop time of 1.84774e-06 on 4 procs for 0 steps with 4000 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +189.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -413,7 +422,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.146e-06 | | |100.00 +Other | | 1.848e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -464,13 +473,13 @@ set atom 13 x 4.4500000000000001776 y 1.4499999999999999556 z 1.4499999999999999 1 settings made for z run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.64663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.675 | 7.675 | 7.675 Mbytes c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 4000 4002 0 2 2 2 -Loop time of 4.41074e-06 on 4 procs for 0 steps with 4000 atoms +Loop time of 1.72853e-06 on 4 procs for 0 steps with 4000 atoms -5662.3% CPU use with 4 MPI tasks x no OpenMP threads +188.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -480,7 +489,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 4.411e-06 | | |100.00 +Other | | 1.729e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -511,13 +520,13 @@ set atom 13 x 3.25 y 0.25 z 0.25 1 settings made for z run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) -Memory usage per processor = 6.64663 Mbytes +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) +Per MPI rank memory allocation (min/avg/max) = 7.675 | 7.675 | 7.675 Mbytes c_r0 c_r1 v_d5a v_d5b v_d5c v_d5d 4000 4000 1 1 1 1 -Loop time of 2.38419e-06 on 4 procs for 0 steps with 4000 atoms +Loop time of 1.49012e-06 on 4 procs for 0 steps with 4000 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +218.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -527,7 +536,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.384e-06 | | |100.00 +Other | | 1.49e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -570,20 +579,25 @@ compute r0 all reduce sum c_v1[1] thermo_style custom c_r0 variable t6 equal c_r0 run 0 -WARNING: No fixes defined, atoms won't move (../verlet.cpp:55) +WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... - 1 neighbor list requests update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.3 ghost atom cutoff = 5 - binsize = 1.15 -> bins = 14 9 9 -Memory usage per processor = 8.20784 Mbytes + binsize = 1.15, bins = 14 9 9 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.493 | 9.493 | 9.493 Mbytes c_r0 1000 -Loop time of 2.86102e-06 on 4 procs for 0 steps with 4000 atoms +Loop time of 1.96695e-06 on 4 procs for 0 steps with 4000 atoms -0.0% CPU use with 4 MPI tasks x no OpenMP threads +165.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total @@ -593,7 +607,7 @@ Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 -Other | | 2.861e-06 | | |100.00 +Other | | 1.967e-06 | | |100.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -616,4 +630,4 @@ undump d1 print TEST_DONE TEST_DONE -Total wall time: 0:00:03 +Total wall time: 0:00:02