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 = 5.2921604 5.2921604 5.2921604 Created orthogonal box = (0 0 0) to (52.921604 52.921604 52.921604) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (52.921604 52.921604 52.921604) create_atoms CPU = 0.001 seconds Initial system volume: 148217.331689156 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_764178710049_001#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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, 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 : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -152.17465 -152.17465 -283.03075 -283.03075 253.15 253.15 148217.33 148217.33 943.00496 943.00496 1000 70.174054 70.174054 -58.743908 -58.743908 249.40054 249.40054 549409.49 549409.49 113.50089 113.50089 Loop time of 7.34833 on 1 procs for 1000 steps with 4000 atoms Performance: 11.758 ns/day, 2.041 hours/ns, 136.085 timesteps/s, 544.341 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 | 6.4436 | 6.4436 | 6.4436 | 0.0 | 87.69 Neigh | 0.69778 | 0.69778 | 0.69778 | 0.0 | 9.50 Comm | 0.031687 | 0.031687 | 0.031687 | 0.0 | 0.43 Output | 0.00011049 | 0.00011049 | 0.00011049 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 2.18 Other | | 0.01519 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3960 ave 3960 max 3960 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: 142014 ave 142014 max 142014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142014 Ave neighs/atom = 35.5035 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 253.065206010749, Press = 114.840420254581 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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.849 | 3.849 | 3.849 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 70.174054 70.174054 -58.743908 -58.743908 249.40054 249.40054 549409.49 549409.49 113.50089 113.50089 2000 113.87456 113.87456 -14.71694 -14.71694 248.76897 248.76897 2502749.9 2502749.9 47.056804 47.056804 Loop time of 2.62156 on 1 procs for 1000 steps with 4000 atoms Performance: 32.957 ns/day, 0.728 hours/ns, 381.452 timesteps/s, 1.526 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 | 1.8956 | 1.8956 | 1.8956 | 0.0 | 72.31 Neigh | 0.54143 | 0.54143 | 0.54143 | 0.0 | 20.65 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.86 Output | 6.2037e-05 | 6.2037e-05 | 6.2037e-05 | 0.0 | 0.00 Modify | 0.14861 | 0.14861 | 0.14861 | 0.0 | 5.67 Other | | 0.01341 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2130 ave 2130 max 2130 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: 32680 ave 32680 max 32680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32680 Ave neighs/atom = 8.17 Neighbor list builds = 92 Dangerous builds = 0 flag: Temp = 252.610909945922, Press = 87.3992138156428 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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 26 26 26 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) = 3.532 | 3.532 | 3.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 113.87456 113.87456 -14.71694 -14.71694 248.76897 248.76897 2502749.9 2502749.9 47.056804 47.056804 3000 128.69637 128.69637 -3.9249369 -3.9249369 256.56492 256.56492 13488058 13488058 10.061217 10.061217 Loop time of 1.17156 on 1 procs for 1000 steps with 4000 atoms Performance: 73.748 ns/day, 0.325 hours/ns, 853.562 timesteps/s, 3.414 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 | 0.63123 | 0.63123 | 0.63123 | 0.0 | 53.88 Neigh | 0.36479 | 0.36479 | 0.36479 | 0.0 | 31.14 Comm | 0.017207 | 0.017207 | 0.017207 | 0.0 | 1.47 Output | 5.9401e-05 | 5.9401e-05 | 5.9401e-05 | 0.0 | 0.01 Modify | 0.14467 | 0.14467 | 0.14467 | 0.0 | 12.35 Other | | 0.0136 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1143 ave 1143 max 1143 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: 7318 ave 7318 max 7318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7318 Ave neighs/atom = 1.8295 Neighbor list builds = 161 Dangerous builds = 0 flag: Temp = 252.673672741869, Press = 57.4417349593417 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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 46 46 46 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) = 3.917 | 3.917 | 3.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 128.69637 128.69637 -3.9249369 -3.9249369 256.56492 256.56492 13488058 13488058 10.061217 10.061217 4000 129.4959 129.4959 -0.9996045 -0.9996045 252.45239 252.45239 70563421 70563421 1.952236 1.952236 Loop time of 0.939115 on 1 procs for 1000 steps with 4000 atoms Performance: 92.002 ns/day, 0.261 hours/ns, 1064.832 timesteps/s, 4.259 Matom-step/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 | 0.33541 | 0.33541 | 0.33541 | 0.0 | 35.72 Neigh | 0.4261 | 0.4261 | 0.4261 | 0.0 | 45.37 Comm | 0.016866 | 0.016866 | 0.016866 | 0.0 | 1.80 Output | 5.7016e-05 | 5.7016e-05 | 5.7016e-05 | 0.0 | 0.01 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 15.51 Other | | 0.01507 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 615 ave 615 max 615 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: 1792 ave 1792 max 1792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1792 Ave neighs/atom = 0.448 Neighbor list builds = 261 Dangerous builds = 0 flag: Temp = 252.759038249547, Press = 40.4876491106912 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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 79 79 79 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) = 5.668 | 5.668 | 5.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 129.4959 129.4959 -0.9996045 -0.9996045 252.45239 252.45239 70563421 70563421 1.952236 1.952236 5000 130.81314 130.81314 -0.21503686 -0.21503686 253.4829 253.4829 3.5604462e+08 3.5604462e+08 0.39190313 0.39190313 Loop time of 1.2683 on 1 procs for 1000 steps with 4000 atoms Performance: 68.123 ns/day, 0.352 hours/ns, 788.455 timesteps/s, 3.154 Matom-step/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20917 | 0.20917 | 0.20917 | 0.0 | 16.49 Neigh | 0.89437 | 0.89437 | 0.89437 | 0.0 | 70.52 Comm | 0.017584 | 0.017584 | 0.017584 | 0.0 | 1.39 Output | 3.9093e-05 | 3.9093e-05 | 3.9093e-05 | 0.0 | 0.00 Modify | 0.13078 | 0.13078 | 0.13078 | 0.0 | 10.31 Other | | 0.01635 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 350 ave 350 max 350 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: 458 ave 458 max 458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 458 Ave neighs/atom = 0.1145 Neighbor list builds = 412 Dangerous builds = 0 ERROR: System volume 356044617.74239 A^3 has become larger than 148217331.689156 A^3. Aborting calculation. Total wall time: 0:00:13 12