LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.6344289 5.6344289 5.6344289 Created orthogonal box = (0 0 0) to (56.344289 56.344289 56.344289) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (56.344289 56.344289 56.344289) create_atoms CPU = 0.001 seconds Initial system volume: 178875.026769171 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_984281096460_004#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -334.97057 -334.97057 -465.82667 -465.82667 253.15 253.15 178875.03 178875.03 781.38129 781.38129 1000 -87.117799 -87.117799 -218.98575 -218.98575 255.10749 255.10749 331125.08 331125.08 14.953656 14.953656 Loop time of 23.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.685 ns/day, 6.513 hours/ns, 42.651 timesteps/s, 170.603 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.538 | 22.538 | 22.538 | 0.0 | 96.13 Neigh | 0.72533 | 0.72533 | 0.72533 | 0.0 | 3.09 Comm | 0.040839 | 0.040839 | 0.040839 | 0.0 | 0.17 Output | 0.0001233 | 0.0001233 | 0.0001233 | 0.0 | 0.00 Modify | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.54 Other | | 0.01531 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8924 ave 8924 max 8924 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: 911918 ave 911918 max 911918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 911918 Ave neighs/atom = 227.9795 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 253.041953453001, Press = 11.2633416235783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.136 | 7.136 | 7.136 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -87.117799 -87.117799 -218.98575 -218.98575 255.10749 255.10749 331125.08 331125.08 14.953656 14.953656 2000 -30.21866 -30.21866 -160.2417 -160.2417 251.53838 251.53838 449799.45 449799.45 8.3885272 8.3885272 Loop time of 14.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 5.761 ns/day, 4.166 hours/ns, 66.681 timesteps/s, 266.726 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 96.50 Neigh | 0.34553 | 0.34553 | 0.34553 | 0.0 | 2.30 Comm | 0.03222 | 0.03222 | 0.03222 | 0.0 | 0.21 Output | 7.2726e-05 | 7.2726e-05 | 7.2726e-05 | 0.0 | 0.00 Modify | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.89 Other | | 0.01353 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7855 ave 7855 max 7855 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: 671878 ave 671878 max 671878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671878 Ave neighs/atom = 167.9695 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.079372331923, Press = 7.51910997038713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.986 | 5.986 | 5.986 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -30.21866 -30.21866 -160.2417 -160.2417 251.53838 251.53838 449799.45 449799.45 8.3885272 8.3885272 3000 29.70388 29.70388 -100.39284 -100.39284 251.68093 251.68093 731682.8 731682.8 17.934863 17.934863 Loop time of 11.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 7.791 ns/day, 3.081 hours/ns, 90.173 timesteps/s, 360.690 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 94.98 Neigh | 0.39289 | 0.39289 | 0.39289 | 0.0 | 3.54 Comm | 0.028623 | 0.028623 | 0.028623 | 0.0 | 0.26 Output | 4.9462e-05 | 4.9462e-05 | 4.9462e-05 | 0.0 | 0.00 Modify | 0.12402 | 0.12402 | 0.12402 | 0.0 | 1.12 Other | | 0.01161 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6258 max 6258 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: 421430 ave 421430 max 421430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421430 Ave neighs/atom = 105.3575 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 253.122163978982, Press = 8.85089136698981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.213 | 5.213 | 5.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 29.70388 29.70388 -100.39284 -100.39284 251.68093 251.68093 731682.8 731682.8 17.934863 17.934863 4000 96.346879 96.346879 -34.69014 -34.69014 253.5 253.5 2194622.1 2194622.1 34.278781 34.278781 Loop time of 5.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 14.810 ns/day, 1.621 hours/ns, 171.415 timesteps/s, 685.659 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0689 | 5.0689 | 5.0689 | 0.0 | 86.89 Neigh | 0.61409 | 0.61409 | 0.61409 | 0.0 | 10.53 Comm | 0.023342 | 0.023342 | 0.023342 | 0.0 | 0.40 Output | 4.9804e-05 | 4.9804e-05 | 4.9804e-05 | 0.0 | 0.00 Modify | 0.11679 | 0.11679 | 0.11679 | 0.0 | 2.00 Other | | 0.01068 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945 ave 3945 max 3945 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: 143836 ave 143836 max 143836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143836 Ave neighs/atom = 35.959 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 253.04318404329, Press = 15.1821170183223 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.071 | 4.071 | 4.071 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 96.346879 96.346879 -34.69014 -34.69014 253.5 253.5 2194622.1 2194622.1 34.278781 34.278781 5000 123.39932 123.39932 -9.0655889 -9.0655889 256.26234 256.26234 11508207 11508207 11.088991 11.088991 Loop time of 2.32544 on 1 procs for 1000 steps with 4000 atoms Performance: 37.154 ns/day, 0.646 hours/ns, 430.025 timesteps/s, 1.720 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5153 | 1.5153 | 1.5153 | 0.0 | 65.16 Neigh | 0.66326 | 0.66326 | 0.66326 | 0.0 | 28.52 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.83 Output | 3.204e-05 | 3.204e-05 | 3.204e-05 | 0.0 | 0.00 Modify | 0.11653 | 0.11653 | 0.11653 | 0.0 | 5.01 Other | | 0.01092 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1978 ave 1978 max 1978 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: 29802 ave 29802 max 29802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29802 Ave neighs/atom = 7.4505 Neighbor list builds = 151 Dangerous builds = 0 flag: Temp = 252.994597670043, Press = 16.9477675316883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.776 | 3.776 | 3.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 123.39932 123.39932 -9.0655889 -9.0655889 256.26234 256.26234 11508207 11508207 11.088991 11.088991 6000 129.64154 129.64154 -2.8643386 -2.8643386 256.34161 256.34161 62762000 62762000 2.1698272 2.1698272 Loop time of 1.0837 on 1 procs for 1000 steps with 4000 atoms Performance: 79.727 ns/day, 0.301 hours/ns, 922.763 timesteps/s, 3.691 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5039 | 0.5039 | 0.5039 | 0.0 | 46.50 Neigh | 0.43378 | 0.43378 | 0.43378 | 0.0 | 40.03 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 1.58 Output | 2.8193e-05 | 2.8193e-05 | 2.8193e-05 | 0.0 | 0.00 Modify | 0.11663 | 0.11663 | 0.11663 | 0.0 | 10.76 Other | | 0.01224 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 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: 6902 ave 6902 max 6902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6902 Ave neighs/atom = 1.7255 Neighbor list builds = 254 Dangerous builds = 0 flag: Temp = 252.924070817596, Press = 14.679137817047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 49 49 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.233 | 4.233 | 4.233 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 129.64154 129.64154 -2.8643386 -2.8643386 256.34161 256.34161 62762000 62762000 2.1698272 2.1698272 7000 129.71704 129.71704 -0.71267723 -0.71267723 252.32514 252.32514 3.2806514e+08 3.2806514e+08 0.42021193 0.42021193 Loop time of 0.951483 on 1 procs for 1000 steps with 4000 atoms Performance: 90.806 ns/day, 0.264 hours/ns, 1050.990 timesteps/s, 4.204 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27111 | 0.27111 | 0.27111 | 0.0 | 28.49 Neigh | 0.53103 | 0.53103 | 0.53103 | 0.0 | 55.81 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 1.90 Output | 4.3151e-05 | 4.3151e-05 | 4.3151e-05 | 0.0 | 0.00 Modify | 0.1165 | 0.1165 | 0.1165 | 0.0 | 12.24 Other | | 0.01468 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 564 ave 564 max 564 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: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1900 Ave neighs/atom = 0.475 Neighbor list builds = 408 Dangerous builds = 0 ERROR: System volume 328065138.727045 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:01:00