Loading examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 0 → 100644 +162 −0 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide units real atom_style full pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) 1 by 1 by 1 MPI processor grid reading atoms ... 2004 atoms reading velocities ... 2004 velocities scanning bonds ... 3 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 14 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 1365 bonds reading angles ... 786 angles reading dihedrals ... 207 dihedrals reading impropers ... 12 impropers 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors neighbor 2.0 bin neigh_modify delay 5 timestep 2.0 group peptide type <= 12 84 atoms in group peptide group one id 2 4 5 6 4 atoms in group one group two id 80 82 83 84 4 atoms in group two group ref id 37 1 atoms in group ref group colvar union one two ref 9 atoms in group colvar fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 fix 2 all plumed plumedfile plumed.dat outfile p.log fix 2a ref setforce 0.0 0.0 0.0 fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 19 = # of size 2 clusters 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id thermo_style custom step temp etotal pe ke epair ebond f_2 thermo 10 variable step equal step variable pe equal pe run 101 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs 3d grid and FFT values/proc = 10648 3375 Neighbor list info ... 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 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 8 1.08 1.32536e-05 10 1.111 1.22749e-05 12 1.08 1.11767e-05 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 20 279.08532 -5226.4036 -6349.1917 1122.7881 -6441.0169 20.764378 0.52605302 30 282.32141 -5222.3866 -6358.1939 1135.8073 -6448.9785 22.945165 0.65106011 40 276.34173 -5218.7623 -6330.5128 1111.7504 -6423.7566 15.655345 0.23795099 50 286.12741 -5215.9248 -6367.0439 1151.1192 -6449.2655 17.420975 0.42646205 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 SHAKE stats (type/ave/delta) on step 100 4 1.111 2.06868e-06 6 0.996999 2.09521e-06 8 1.08 1.10835e-06 10 1.111 2.46599e-06 12 1.08 8.86314e-07 14 0.959999 0 18 0.9572 9.14098e-06 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 Loop time of 2.12948 on 1 procs for 101 steps with 2004 atoms Performance: 8.196 ns/day, 2.928 hours/ns, 47.429 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 | 1.757 | 1.757 | 1.757 | 0.0 | 82.51 Bond | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 0.25 Kspace | 0.14772 | 0.14772 | 0.14772 | 0.0 | 6.94 Neigh | 0.16455 | 0.16455 | 0.16455 | 0.0 | 7.73 Comm | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 0.39 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.044411 | 0.044411 | 0.044411 | 0.0 | 2.09 Other | | 0.001851 | | | 0.09 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11134 ave 11134 max 11134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707961 ave 707961 max 707961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707961 Ave neighs/atom = 353.274 Ave special neighs/atom = 2.34032 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:02 examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 0 → 100644 +162 −0 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide units real atom_style full pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) 1 by 1 by 2 MPI processor grid reading atoms ... 2004 atoms reading velocities ... 2004 velocities scanning bonds ... 3 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 14 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 1365 bonds reading angles ... 786 angles reading dihedrals ... 207 dihedrals reading impropers ... 12 impropers 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors neighbor 2.0 bin neigh_modify delay 5 timestep 2.0 group peptide type <= 12 84 atoms in group peptide group one id 2 4 5 6 4 atoms in group one group two id 80 82 83 84 4 atoms in group two group ref id 37 1 atoms in group ref group colvar union one two ref 9 atoms in group colvar fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 fix 2 all plumed plumedfile plumed.dat outfile p.log fix 2a ref setforce 0.0 0.0 0.0 fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 19 = # of size 2 clusters 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id thermo_style custom step temp etotal pe ke epair ebond f_2 thermo 10 variable step equal step variable pe equal pe run 101 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs 3d grid and FFT values/proc = 6776 1800 Neighbor list info ... 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 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 8 1.08 1.32536e-05 10 1.111 1.22749e-05 12 1.08 1.11767e-05 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.82 | 16.83 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 20 279.08532 -5226.4036 -6349.1917 1122.7881 -6441.0169 20.764378 0.52605302 30 282.32141 -5222.3866 -6358.1939 1135.8073 -6448.9785 22.945165 0.65106011 40 276.34173 -5218.7623 -6330.5128 1111.7504 -6423.7566 15.655345 0.23795099 50 286.12741 -5215.9248 -6367.0439 1151.1192 -6449.2655 17.420975 0.42646205 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 SHAKE stats (type/ave/delta) on step 100 4 1.111 2.06868e-06 6 0.996999 2.09521e-06 8 1.08 1.10835e-06 10 1.111 2.46599e-06 12 1.08 8.86314e-07 14 0.959999 0 18 0.9572 9.14098e-06 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 Loop time of 1.23137 on 2 procs for 101 steps with 2004 atoms Performance: 14.173 ns/day, 1.693 hours/ns, 82.022 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 | 0.97985 | 0.98197 | 0.98409 | 0.2 | 79.75 Bond | 0.0033333 | 0.0035326 | 0.003732 | 0.3 | 0.29 Kspace | 0.096567 | 0.098457 | 0.10035 | 0.6 | 8.00 Neigh | 0.088877 | 0.088888 | 0.088898 | 0.0 | 7.22 Comm | 0.018255 | 0.018347 | 0.01844 | 0.1 | 1.49 Output | 0.00024843 | 0.00031161 | 0.00037479 | 0.0 | 0.03 Modify | 0.037596 | 0.037645 | 0.037695 | 0.0 | 3.06 Other | | 0.00222 | | | 0.18 Nlocal: 1002 ave 1010 max 994 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8639.5 ave 8651 max 8628 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 353980 ave 355907 max 352054 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 707961 Ave neighs/atom = 353.274 Ave special neighs/atom = 2.34032 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:01 examples/USER/plumed/colvar→examples/USER/plumed/reference/colvar +0 −0 File moved. View file examples/USER/plumed/p.log→examples/USER/plumed/reference/p.log +0 −0 File moved. View file Loading
examples/USER/plumed/log.24Oct18.peptide-plumed.g++.1 0 → 100644 +162 −0 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide units real atom_style full pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) 1 by 1 by 1 MPI processor grid reading atoms ... 2004 atoms reading velocities ... 2004 velocities scanning bonds ... 3 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 14 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 1365 bonds reading angles ... 786 angles reading dihedrals ... 207 dihedrals reading impropers ... 12 impropers 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors neighbor 2.0 bin neigh_modify delay 5 timestep 2.0 group peptide type <= 12 84 atoms in group peptide group one id 2 4 5 6 4 atoms in group one group two id 80 82 83 84 4 atoms in group two group ref id 37 1 atoms in group ref group colvar union one two ref 9 atoms in group colvar fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 fix 2 all plumed plumedfile plumed.dat outfile p.log fix 2a ref setforce 0.0 0.0 0.0 fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 19 = # of size 2 clusters 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id thermo_style custom step temp etotal pe ke epair ebond f_2 thermo 10 variable step equal step variable pe equal pe run 101 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs 3d grid and FFT values/proc = 10648 3375 Neighbor list info ... 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 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 8 1.08 1.32536e-05 10 1.111 1.22749e-05 12 1.08 1.11767e-05 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 Per MPI rank memory allocation (min/avg/max) = 18.7 | 18.7 | 18.7 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 20 279.08532 -5226.4036 -6349.1917 1122.7881 -6441.0169 20.764378 0.52605302 30 282.32141 -5222.3866 -6358.1939 1135.8073 -6448.9785 22.945165 0.65106011 40 276.34173 -5218.7623 -6330.5128 1111.7504 -6423.7566 15.655345 0.23795099 50 286.12741 -5215.9248 -6367.0439 1151.1192 -6449.2655 17.420975 0.42646205 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 SHAKE stats (type/ave/delta) on step 100 4 1.111 2.06868e-06 6 0.996999 2.09521e-06 8 1.08 1.10835e-06 10 1.111 2.46599e-06 12 1.08 8.86314e-07 14 0.959999 0 18 0.9572 9.14098e-06 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 Loop time of 2.12948 on 1 procs for 101 steps with 2004 atoms Performance: 8.196 ns/day, 2.928 hours/ns, 47.429 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 | 1.757 | 1.757 | 1.757 | 0.0 | 82.51 Bond | 0.0052233 | 0.0052233 | 0.0052233 | 0.0 | 0.25 Kspace | 0.14772 | 0.14772 | 0.14772 | 0.0 | 6.94 Neigh | 0.16455 | 0.16455 | 0.16455 | 0.0 | 7.73 Comm | 0.0083704 | 0.0083704 | 0.0083704 | 0.0 | 0.39 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Modify | 0.044411 | 0.044411 | 0.044411 | 0.0 | 2.09 Other | | 0.001851 | | | 0.09 Nlocal: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11134 ave 11134 max 11134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 707961 ave 707961 max 707961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 707961 Ave neighs/atom = 353.274 Ave special neighs/atom = 2.34032 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:02
examples/USER/plumed/log.24Oct18.peptide-plumed.g++.4 0 → 100644 +162 −0 Original line number Diff line number Diff line LAMMPS (24 Oct 2018) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:87) using 1 OpenMP thread(s) per MPI task # Solvated 5-mer peptide units real atom_style full pair_style lj/charmm/coul/long 8.0 10.0 10.0 bond_style harmonic angle_style charmm dihedral_style charmm improper_style harmonic kspace_style pppm 0.0001 read_data data.peptide orthogonal box = (36.8402 41.0137 29.7681) to (64.2116 68.3851 57.1395) 1 by 1 by 2 MPI processor grid reading atoms ... 2004 atoms reading velocities ... 2004 velocities scanning bonds ... 3 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 14 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 1365 bonds reading angles ... 786 angles reading dihedrals ... 207 dihedrals reading impropers ... 12 impropers 4 = max # of 1-2 neighbors 7 = max # of 1-3 neighbors 14 = max # of 1-4 neighbors 18 = max # of special neighbors neighbor 2.0 bin neigh_modify delay 5 timestep 2.0 group peptide type <= 12 84 atoms in group peptide group one id 2 4 5 6 4 atoms in group one group two id 80 82 83 84 4 atoms in group two group ref id 37 1 atoms in group ref group colvar union one two ref 9 atoms in group colvar fix 1 all nvt temp 275.0 275.0 100.0 tchain 1 fix 2 all plumed plumedfile plumed.dat outfile p.log fix 2a ref setforce 0.0 0.0 0.0 fix 4 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31 19 = # of size 2 clusters 6 = # of size 3 clusters 3 = # of size 4 clusters 640 = # of frozen angles #dump 1 colvar custom 1 dump.colvar.lammpstrj id xu yu zu fx fy fz #dump_modify 1 sort id thermo_style custom step temp etotal pe ke epair ebond f_2 thermo 10 variable step equal step variable pe equal pe run 101 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.268725 grid = 15 15 15 stencil order = 5 estimated absolute RMS force accuracy = 0.0228209 estimated relative force accuracy = 6.87243e-05 using double precision FFTs 3d grid and FFT values/proc = 6776 1800 Neighbor list info ... 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 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 8 1.08 1.32536e-05 10 1.111 1.22749e-05 12 1.08 1.11767e-05 14 0.96 0 18 0.957206 4.37979e-05 31 104.519 0.00396029 Per MPI rank memory allocation (min/avg/max) = 16.81 | 16.82 | 16.83 Mbytes Step Temp TotEng PotEng KinEng E_pair E_bond f_2 0 282.10052 -5237.458 -6372.3766 1134.9186 -6442.768 16.557152 0 10 276.9783 -5234.3057 -6348.6171 1114.3114 -6421.6171 17.024361 0.47785504 20 279.08532 -5226.4036 -6349.1917 1122.7881 -6441.0169 20.764378 0.52605302 30 282.32141 -5222.3866 -6358.1939 1135.8073 -6448.9785 22.945165 0.65106011 40 276.34173 -5218.7623 -6330.5128 1111.7504 -6423.7566 15.655345 0.23795099 50 286.12741 -5215.9248 -6367.0439 1151.1192 -6449.2655 17.420975 0.42646205 60 273.01449 -5217.7381 -6316.1026 1098.3646 -6406.4709 21.800931 0.92327815 70 274.67549 -5221.0246 -6326.0716 1105.047 -6409.7721 19.41235 0.0016975896 80 273.74824 -5224.7613 -6326.0778 1101.3165 -6418.5055 19.206793 0.48550348 90 284.32594 -5229.195 -6373.0667 1143.8717 -6461.3467 21.124789 0.5468014 SHAKE stats (type/ave/delta) on step 100 4 1.111 2.06868e-06 6 0.996999 2.09521e-06 8 1.08 1.10835e-06 10 1.111 2.46599e-06 12 1.08 8.86314e-07 14 0.959999 0 18 0.9572 9.14098e-06 31 104.52 0.000760401 100 270.40648 -5234.9604 -6322.8327 1087.8723 -6417.73 19.666404 0.0094784372 101 270.99811 -5235.8295 -6326.082 1090.2525 -6418.8974 17.285816 0.086681332 Loop time of 1.23137 on 2 procs for 101 steps with 2004 atoms Performance: 14.173 ns/day, 1.693 hours/ns, 82.022 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 | 0.97985 | 0.98197 | 0.98409 | 0.2 | 79.75 Bond | 0.0033333 | 0.0035326 | 0.003732 | 0.3 | 0.29 Kspace | 0.096567 | 0.098457 | 0.10035 | 0.6 | 8.00 Neigh | 0.088877 | 0.088888 | 0.088898 | 0.0 | 7.22 Comm | 0.018255 | 0.018347 | 0.01844 | 0.1 | 1.49 Output | 0.00024843 | 0.00031161 | 0.00037479 | 0.0 | 0.03 Modify | 0.037596 | 0.037645 | 0.037695 | 0.0 | 3.06 Other | | 0.00222 | | | 0.18 Nlocal: 1002 ave 1010 max 994 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 8639.5 ave 8651 max 8628 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 353980 ave 355907 max 352054 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 707961 Ave neighs/atom = 353.274 Ave special neighs/atom = 2.34032 Neighbor list builds = 8 Dangerous builds = 0 Total wall time: 0:00:01
