Loading examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o +0 −6 Original line number Diff line number Diff line Loading @@ -7,10 +7,6 @@ if "${mode} == file" then & elif "${mode} == zmq" & "message client md zmq localhost:5555" & variable x index 1 variable y index 1 variable z index 1 units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -18,8 +14,6 @@ atom_modify sort 0 0.0 map yes boundary m m m read_data data.h2o replicate $x $y $z velocity all create 300.0 87287 loop geom neighbor 0.3 bin Loading examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/in.client.h2o→examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o.min +3 −6 Original line number Diff line number Diff line Loading @@ -7,10 +7,6 @@ if "${mode} == file" then & elif "${mode} == zmq" & "message client md zmq localhost:5555" & variable x index 1 variable y index 1 variable z index 1 units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -18,7 +14,8 @@ atom_modify sort 0 0.0 map yes boundary m m m read_data data.h2o replicate $x $y $z group one id 2 displace_atoms one move 0.1 0.2 0.3 velocity all create 300.0 87287 loop geom Loading @@ -30,4 +27,4 @@ fix 2 all client/md fix_modify 2 energy yes thermo 1 run 3 minimize 1.0e-6 1.0e-6 10 50 examples/COUPLE/lammps_nwchem/ao_basis/log.client.output +18 −29 Original line number Diff line number Diff line LAMMPS (18 Sep 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (19 Sep 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" message client md zmq localhost:5555 variable x index 1 variable y index 1 variable z index 1 message client md file tmp.couple units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -21,15 +17,7 @@ read_data data.h2o 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 orthogonal box = (-10 -10 -10) to (10 10 10) 1 by 1 by 1 MPI processor grid 3 atoms Time spent = 5.8016e-05 secs read_data CPU = 0.000627125 secs velocity all create 300.0 87287 loop geom Loading @@ -42,26 +30,27 @@ fix_modify 2 energy yes thermo 1 run 3 Per MPI rank memory allocation (min/avg/max) = 0.02705 | 0.02705 | 0.02705 Mbytes WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2068.2746 10.354878 8000 1 368.98118 0 0 -2068.2567 12.735851 8000 2 459.96278 0 0 -2068.2332 15.876195 8000 3 572.94479 0 0 -2068.204 19.775912 8000 Loop time of 0.0174769 on 1 procs for 3 steps with 3 atoms 0 300 0 0 0.077556087 10.354878 8000 1 300 0 0 0.077556087 10.354878 8000 2 300 0 0 0.077556087 10.354878 8000 3 300 0 0 0.077556087 10.354878 8000 Loop time of 0.30198 on 1 procs for 3 steps with 3 atoms Performance: 14.831 ns/day, 1.618 hours/ns, 171.655 timesteps/s 8.4% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.858 ns/day, 27.961 hours/ns, 9.934 timesteps/s 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 --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.555e-06 | 2.555e-06 | 2.555e-06 | 0.0 | 0.01 Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.48 Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 99.46 Other | | 7.694e-06 | | | 0.04 Comm | 2.5979e-06 | 2.5979e-06 | 2.5979e-06 | 0.0 | 0.00 Output | 0.00012053 | 0.00012053 | 0.00012053 | 0.0 | 0.04 Modify | 0.30185 | 0.30185 | 0.30185 | 0.0 | 99.96 Other | | 8.211e-06 | | | 0.00 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -74,4 +63,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked Total wall time: 0:00:01 Total wall time: 0:00:07 examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/log.client.output→examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.31Jan20 +17 −28 Original line number Diff line number Diff line LAMMPS (18 Sep 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (19 Sep 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" message client md zmq localhost:5555 variable x index 1 variable y index 1 variable z index 1 message client md file tmp.couple units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -21,15 +17,7 @@ read_data data.h2o 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 orthogonal box = (-10 -10 -10) to (10 10 10) 1 by 1 by 1 MPI processor grid 3 atoms Time spent = 5.8016e-05 secs read_data CPU = 0.000608759 secs velocity all create 300.0 87287 loop geom Loading @@ -42,26 +30,27 @@ fix_modify 2 energy yes thermo 1 run 3 Per MPI rank memory allocation (min/avg/max) = 0.02705 | 0.02705 | 0.02705 Mbytes WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2068.2746 10.354878 8000 1 368.98118 0 0 -2068.2567 12.735851 8000 2 459.96278 0 0 -2068.2332 15.876195 8000 3 572.94479 0 0 -2068.204 19.775912 8000 Loop time of 0.0174769 on 1 procs for 3 steps with 3 atoms 1 200.33191 0 0 -2068.2704 6.9147085 8000 2 152.36218 0 0 -2068.269 5.2589726 8000 3 227.40679 0 0 -2068.2722 7.8492321 8000 Loop time of 1.90319 on 1 procs for 3 steps with 3 atoms Performance: 14.831 ns/day, 1.618 hours/ns, 171.655 timesteps/s 8.4% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.136 ns/day, 176.221 hours/ns, 1.576 timesteps/s 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 --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.555e-06 | 2.555e-06 | 2.555e-06 | 0.0 | 0.01 Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.48 Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 99.46 Other | | 7.694e-06 | | | 0.04 Comm | 3.9274e-06 | 3.9274e-06 | 3.9274e-06 | 0.0 | 0.00 Output | 0.00011798 | 0.00011798 | 0.00011798 | 0.0 | 0.01 Modify | 1.9031 | 1.9031 | 1.9031 | 0.0 | 99.99 Other | | 1.054e-05 | | | 0.00 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -74,4 +63,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked Total wall time: 0:00:01 Total wall time: 0:00:07 examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/log.client.output→examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.min.31Jan20 +82 −0 Original line number Diff line number Diff line LAMMPS (18 Sep 2018) # small W unit cell for use with NWChem LAMMPS (19 Sep 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" message client md file tmp.couple variable x index 1 variable y index 1 variable z index 1 units metal atom_style atomic atom_modify sort 0 0.0 map yes read_data data.W orthogonal box = (0 0 0) to (3.16 3.16 3.16) boundary m m m read_data data.h2o orthogonal box = (-10 -10 -10) to (10 10 10) 1 by 1 by 1 MPI processor grid reading atoms ... 2 atoms mass 1 183.85 3 atoms read_data CPU = 0.000615383 secs replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 orthogonal box = (0 0 0) to (3.16 3.16 3.16) 1 by 1 by 1 MPI processor grid 2 atoms Time spent = 0.000187325 secs group one id 2 1 atoms in group one displace_atoms one move 0.1 0.2 0.3 velocity all create 300.0 87287 loop geom Loading @@ -39,38 +33,50 @@ fix 2 all client/md fix_modify 2 energy yes thermo 1 run 3 Per MPI rank memory allocation (min/avg/max) = 1.8 | 1.8 | 1.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 0 0 -549.75686 36815830 1 300 0 0 -549.75686 36815830 2 300 0 0 -549.75686 36815830 3 300 0 0 -549.75686 36815830 Loop time of 0.400933 on 1 procs for 3 steps with 2 atoms minimize 1.0e-6 1.0e-6 10 50 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:174) WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) Per MPI rank memory allocation (min/avg/max) = 0.0279 | 0.0279 | 0.0279 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2067.8909 10.354878 8000 1 300 0 0 -2068.0707 10.354878 8000 2 300 0 0 -2068.252 10.354878 8000 WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) 3 300 0 0 -2068.2797 10.354878 8000 WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) 4 300 0 0 -2068.2799 10.354878 8000 Loop time of 5.71024 on 1 procs for 4 steps with 3 atoms Performance: 0.646 ns/day, 37.123 hours/ns, 7.483 timesteps/s 0.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2067.96847053 -2068.35730416 -2068.35745184 Force two-norm initial, final = 4.54685 0.124714 Force max component initial, final = 3.48924 0.0859263 Final line search alpha, max atom move = 1 0.0859263 Iterations, force evaluations = 4 8 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 | 4.755e-06 | 4.755e-06 | 4.755e-06 | 0.0 | 0.00 Output | 0.00010114 | 0.00010114 | 0.00010114 | 0.0 | 0.03 Modify | 0.40082 | 0.40082 | 0.40082 | 0.0 | 99.97 Other | | 1.232e-05 | | | 0.00 Neigh | 6.2305e-07 | 6.2305e-07 | 6.2305e-07 | 0.0 | 0.00 Comm | 1.1522e-05 | 1.1522e-05 | 1.1522e-05 | 0.0 | 0.00 Output | 8.4217e-05 | 8.4217e-05 | 8.4217e-05 | 0.0 | 0.00 Modify | 5.7099 | 5.7099 | 5.7099 | 0.0 | 99.99 Other | | 0.0002355 | | | 0.00 Nlocal: 2 ave 2 max 2 min Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7 ave 7 max 7 min Nghost: 0 ave 0 max 0 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Neighbor list builds = 2 Dangerous builds not checked Total wall time: 0:00:09 Total wall time: 0:00:10 Loading
examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o +0 −6 Original line number Diff line number Diff line Loading @@ -7,10 +7,6 @@ if "${mode} == file" then & elif "${mode} == zmq" & "message client md zmq localhost:5555" & variable x index 1 variable y index 1 variable z index 1 units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -18,8 +14,6 @@ atom_modify sort 0 0.0 map yes boundary m m m read_data data.h2o replicate $x $y $z velocity all create 300.0 87287 loop geom neighbor 0.3 bin Loading
examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/in.client.h2o→examples/COUPLE/lammps_nwchem/ao_basis/in.client.h2o.min +3 −6 Original line number Diff line number Diff line Loading @@ -7,10 +7,6 @@ if "${mode} == file" then & elif "${mode} == zmq" & "message client md zmq localhost:5555" & variable x index 1 variable y index 1 variable z index 1 units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -18,7 +14,8 @@ atom_modify sort 0 0.0 map yes boundary m m m read_data data.h2o replicate $x $y $z group one id 2 displace_atoms one move 0.1 0.2 0.3 velocity all create 300.0 87287 loop geom Loading @@ -30,4 +27,4 @@ fix 2 all client/md fix_modify 2 energy yes thermo 1 run 3 minimize 1.0e-6 1.0e-6 10 50
examples/COUPLE/lammps_nwchem/ao_basis/log.client.output +18 −29 Original line number Diff line number Diff line LAMMPS (18 Sep 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (19 Sep 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" message client md zmq localhost:5555 variable x index 1 variable y index 1 variable z index 1 message client md file tmp.couple units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -21,15 +17,7 @@ read_data data.h2o 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 orthogonal box = (-10 -10 -10) to (10 10 10) 1 by 1 by 1 MPI processor grid 3 atoms Time spent = 5.8016e-05 secs read_data CPU = 0.000627125 secs velocity all create 300.0 87287 loop geom Loading @@ -42,26 +30,27 @@ fix_modify 2 energy yes thermo 1 run 3 Per MPI rank memory allocation (min/avg/max) = 0.02705 | 0.02705 | 0.02705 Mbytes WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2068.2746 10.354878 8000 1 368.98118 0 0 -2068.2567 12.735851 8000 2 459.96278 0 0 -2068.2332 15.876195 8000 3 572.94479 0 0 -2068.204 19.775912 8000 Loop time of 0.0174769 on 1 procs for 3 steps with 3 atoms 0 300 0 0 0.077556087 10.354878 8000 1 300 0 0 0.077556087 10.354878 8000 2 300 0 0 0.077556087 10.354878 8000 3 300 0 0 0.077556087 10.354878 8000 Loop time of 0.30198 on 1 procs for 3 steps with 3 atoms Performance: 14.831 ns/day, 1.618 hours/ns, 171.655 timesteps/s 8.4% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.858 ns/day, 27.961 hours/ns, 9.934 timesteps/s 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 --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.555e-06 | 2.555e-06 | 2.555e-06 | 0.0 | 0.01 Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.48 Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 99.46 Other | | 7.694e-06 | | | 0.04 Comm | 2.5979e-06 | 2.5979e-06 | 2.5979e-06 | 0.0 | 0.00 Output | 0.00012053 | 0.00012053 | 0.00012053 | 0.0 | 0.04 Modify | 0.30185 | 0.30185 | 0.30185 | 0.0 | 99.96 Other | | 8.211e-06 | | | 0.00 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -74,4 +63,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked Total wall time: 0:00:01 Total wall time: 0:00:07
examples/COUPLE/lammps_nwchem/lammps_nwchem/ao_basis/log.client.output→examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.31Jan20 +17 −28 Original line number Diff line number Diff line LAMMPS (18 Sep 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) LAMMPS (19 Sep 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" message client md zmq localhost:5555 variable x index 1 variable y index 1 variable z index 1 message client md file tmp.couple units metal atom_style atomic atom_modify sort 0 0.0 map yes Loading @@ -21,15 +17,7 @@ read_data data.h2o 1 by 1 by 1 MPI processor grid reading atoms ... 3 atoms replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 orthogonal box = (-10 -10 -10) to (10 10 10) 1 by 1 by 1 MPI processor grid 3 atoms Time spent = 5.8016e-05 secs read_data CPU = 0.000608759 secs velocity all create 300.0 87287 loop geom Loading @@ -42,26 +30,27 @@ fix_modify 2 energy yes thermo 1 run 3 Per MPI rank memory allocation (min/avg/max) = 0.02705 | 0.02705 | 0.02705 Mbytes WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) Per MPI rank memory allocation (min/avg/max) = 0.0276 | 0.0276 | 0.0276 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2068.2746 10.354878 8000 1 368.98118 0 0 -2068.2567 12.735851 8000 2 459.96278 0 0 -2068.2332 15.876195 8000 3 572.94479 0 0 -2068.204 19.775912 8000 Loop time of 0.0174769 on 1 procs for 3 steps with 3 atoms 1 200.33191 0 0 -2068.2704 6.9147085 8000 2 152.36218 0 0 -2068.269 5.2589726 8000 3 227.40679 0 0 -2068.2722 7.8492321 8000 Loop time of 1.90319 on 1 procs for 3 steps with 3 atoms Performance: 14.831 ns/day, 1.618 hours/ns, 171.655 timesteps/s 8.4% CPU use with 1 MPI tasks x 1 OpenMP threads Performance: 0.136 ns/day, 176.221 hours/ns, 1.576 timesteps/s 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 --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.555e-06 | 2.555e-06 | 2.555e-06 | 0.0 | 0.01 Output | 8.4169e-05 | 8.4169e-05 | 8.4169e-05 | 0.0 | 0.48 Modify | 0.017383 | 0.017383 | 0.017383 | 0.0 | 99.46 Other | | 7.694e-06 | | | 0.04 Comm | 3.9274e-06 | 3.9274e-06 | 3.9274e-06 | 0.0 | 0.00 Output | 0.00011798 | 0.00011798 | 0.00011798 | 0.0 | 0.01 Modify | 1.9031 | 1.9031 | 1.9031 | 0.0 | 99.99 Other | | 1.054e-05 | | | 0.00 Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Loading @@ -74,4 +63,4 @@ Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Dangerous builds not checked Total wall time: 0:00:01 Total wall time: 0:00:07
examples/COUPLE/lammps_nwchem/lammps_nwchem/planewave/log.client.output→examples/COUPLE/lammps_nwchem/ao_basis/log.lammps.h2o.min.31Jan20 +82 −0 Original line number Diff line number Diff line LAMMPS (18 Sep 2018) # small W unit cell for use with NWChem LAMMPS (19 Sep 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # H2O with NWChem variable mode index file if "${mode} == file" then "message client md file tmp.couple" elif "${mode} == zmq" "message client md zmq localhost:5555" message client md file tmp.couple variable x index 1 variable y index 1 variable z index 1 units metal atom_style atomic atom_modify sort 0 0.0 map yes read_data data.W orthogonal box = (0 0 0) to (3.16 3.16 3.16) boundary m m m read_data data.h2o orthogonal box = (-10 -10 -10) to (10 10 10) 1 by 1 by 1 MPI processor grid reading atoms ... 2 atoms mass 1 183.85 3 atoms read_data CPU = 0.000615383 secs replicate $x $y $z replicate 1 $y $z replicate 1 1 $z replicate 1 1 1 orthogonal box = (0 0 0) to (3.16 3.16 3.16) 1 by 1 by 1 MPI processor grid 2 atoms Time spent = 0.000187325 secs group one id 2 1 atoms in group one displace_atoms one move 0.1 0.2 0.3 velocity all create 300.0 87287 loop geom Loading @@ -39,38 +33,50 @@ fix 2 all client/md fix_modify 2 energy yes thermo 1 run 3 Per MPI rank memory allocation (min/avg/max) = 1.8 | 1.8 | 1.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 300 0 0 -549.75686 36815830 1 300 0 0 -549.75686 36815830 2 300 0 0 -549.75686 36815830 3 300 0 0 -549.75686 36815830 Loop time of 0.400933 on 1 procs for 3 steps with 2 atoms minimize 1.0e-6 1.0e-6 10 50 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:174) WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) Per MPI rank memory allocation (min/avg/max) = 0.0279 | 0.0279 | 0.0279 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 300 0 0 -2067.8909 10.354878 8000 1 300 0 0 -2068.0707 10.354878 8000 2 300 0 0 -2068.252 10.354878 8000 WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) 3 300 0 0 -2068.2797 10.354878 8000 WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:166) 4 300 0 0 -2068.2799 10.354878 8000 Loop time of 5.71024 on 1 procs for 4 steps with 3 atoms Performance: 0.646 ns/day, 37.123 hours/ns, 7.483 timesteps/s 0.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2067.96847053 -2068.35730416 -2068.35745184 Force two-norm initial, final = 4.54685 0.124714 Force max component initial, final = 3.48924 0.0859263 Final line search alpha, max atom move = 1 0.0859263 Iterations, force evaluations = 4 8 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 | 4.755e-06 | 4.755e-06 | 4.755e-06 | 0.0 | 0.00 Output | 0.00010114 | 0.00010114 | 0.00010114 | 0.0 | 0.03 Modify | 0.40082 | 0.40082 | 0.40082 | 0.0 | 99.97 Other | | 1.232e-05 | | | 0.00 Neigh | 6.2305e-07 | 6.2305e-07 | 6.2305e-07 | 0.0 | 0.00 Comm | 1.1522e-05 | 1.1522e-05 | 1.1522e-05 | 0.0 | 0.00 Output | 8.4217e-05 | 8.4217e-05 | 8.4217e-05 | 0.0 | 0.00 Modify | 5.7099 | 5.7099 | 5.7099 | 0.0 | 99.99 Other | | 0.0002355 | | | 0.00 Nlocal: 2 ave 2 max 2 min Nlocal: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7 ave 7 max 7 min Nghost: 0 ave 0 max 0 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 0 Neighbor list builds = 2 Dangerous builds not checked Total wall time: 0:00:09 Total wall time: 0:00:10
