LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8602 2.8602 2.8602 Created orthogonal box = (0 0 0) to (28.602 28.602 28.602) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000314951 secs Initial system volume: 23398.4524481263 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.0886 -8479.0886 -8560.0037 -8560.0037 313.15 313.15 23398.452 23398.452 3693.7128 3693.7128 1000 -8404.047 -8404.047 -8487.5096 -8487.5096 323.00901 323.00901 23460.09 23460.09 2610.8045 2610.8045 Loop time of 145.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.593 ns/day, 40.459 hours/ns, 6.866 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.35 | 145.35 | 145.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07955 | 0.07955 | 0.07955 | 0.0 | 0.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18587 | 0.18587 | 0.18587 | 0.0 | 0.13 Other | | 0.03119 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8404.047 -8404.047 -8487.5096 -8487.5096 323.00901 323.00901 23460.09 23460.09 2610.8045 2610.8045 2000 -8398.8832 -8398.8832 -8480.3243 -8480.3243 315.18534 315.18534 23496.805 23496.805 -1178.7123 -1178.7123 Loop time of 150.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.743 hours/ns, 6.654 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.99 | 149.99 | 149.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059345 | 0.059345 | 0.059345 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2159 | 0.2159 | 0.2159 | 0.0 | 0.14 Other | | 0.01094 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8398.8832 -8398.8832 -8480.3243 -8480.3243 315.18534 315.18534 23496.805 23496.805 -1178.7123 -1178.7123 3000 -8404.9245 -8404.9245 -8484.7119 -8484.7119 308.78564 308.78564 23476.417 23476.417 797.20357 797.20357 Loop time of 145.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.408 hours/ns, 6.874 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.33 | 145.33 | 145.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.07 Other | | 0.01101 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8404.9245 -8404.9245 -8484.7119 -8484.7119 308.78564 308.78564 23476.417 23476.417 797.20357 797.20357 4000 -8399.522 -8399.522 -8482.1626 -8482.1626 319.82744 319.82744 23474.843 23474.843 957.64336 957.64336 Loop time of 126.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.024 hours/ns, 7.931 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.93 | 125.93 | 125.93 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019665 | 0.019665 | 0.019665 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.10 Other | | 0.01097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8399.522 -8399.522 -8482.1626 -8482.1626 319.82744 319.82744 23474.843 23474.843 957.64336 957.64336 5000 -8402.0973 -8402.0973 -8482.6645 -8482.6645 311.8035 311.8035 23513.997 23513.997 -2246.2759 -2246.2759 Loop time of 134.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.282 hours/ns, 7.451 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.01 | 134.01 | 134.01 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049312 | 0.049312 | 0.049312 | 0.0 | 0.04 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12541 | 0.12541 | 0.12541 | 0.0 | 0.09 Other | | 0.03123 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.926705625877, Press = 33.9613237707028 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8402.0973 -8402.0973 -8482.6645 -8482.6645 311.8035 311.8035 23513.997 23513.997 -2246.2759 -2246.2759 6000 -8402.2111 -8402.2111 -8481.2746 -8481.2746 305.98417 305.98417 23468.276 23468.276 1757.472 1757.472 Loop time of 156.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.572 hours/ns, 6.375 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.62 | 156.62 | 156.62 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039579 | 0.039579 | 0.039579 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14404 | 0.14404 | 0.14404 | 0.0 | 0.09 Other | | 0.05106 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.334933309807, Press = -83.5702024310664 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8402.2111 -8402.2111 -8481.2746 -8481.2746 305.98417 305.98417 23468.276 23468.276 1757.472 1757.472 7000 -8400.1859 -8400.1859 -8478.9445 -8478.9445 304.80415 304.80415 23456.08 23456.08 2356.9924 2356.9924 Loop time of 134.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.312 hours/ns, 7.445 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.04 | 134.04 | 134.04 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04958 | 0.04958 | 0.04958 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16915 | 0.16915 | 0.16915 | 0.0 | 0.13 Other | | 0.06406 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.977970314407, Press = 33.5905336846168 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8400.1859 -8400.1859 -8478.9445 -8478.9445 304.80415 304.80415 23456.08 23456.08 2356.9924 2356.9924 8000 -8403.65 -8403.65 -8481.6213 -8481.6213 301.75703 301.75703 23488.074 23488.074 -440.9969 -440.9969 Loop time of 133.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.647 ns/day, 37.090 hours/ns, 7.489 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.37 | 133.37 | 133.37 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019369 | 0.019369 | 0.019369 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.10 Other | | 0.01078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.221940627458, Press = 26.8550190149521 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8403.65 -8403.65 -8481.6213 -8481.6213 301.75703 301.75703 23488.074 23488.074 -440.9969 -440.9969 9000 -8402.2624 -8402.2624 -8481.999 -8481.999 308.58865 308.58865 23500.078 23500.078 -891.35254 -891.35254 Loop time of 130.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.234 hours/ns, 7.666 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.26 | 130.26 | 130.26 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020058 | 0.020058 | 0.020058 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.639607187766, Press = 7.74570754113734 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8402.2624 -8402.2624 -8481.999 -8481.999 308.58865 308.58865 23500.078 23500.078 -891.35254 -891.35254 10000 -8404.1398 -8404.1398 -8484.6484 -8484.6484 311.57692 311.57692 23478.011 23478.011 809.06754 809.06754 Loop time of 112.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.197 hours/ns, 8.904 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.08 | 112.08 | 112.08 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.03 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.13 Other | | 0.04089 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.602084934392, Press = 5.29214146069008 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8404.1398 -8404.1398 -8484.6484 -8484.6484 311.57692 311.57692 23478.011 23478.011 809.06754 809.06754 11000 -8400.4968 -8400.4968 -8483.1238 -8483.1238 319.77495 319.77495 23492.322 23492.322 -112.44354 -112.44354 Loop time of 99.9995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.778 hours/ns, 10.000 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.799 | 99.799 | 99.799 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059464 | 0.059464 | 0.059464 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 0.13 Other | | 0.01109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 115998 ave 115998 max 115998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115998 Ave neighs/atom = 57.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487627953053, Press = 15.350208255176 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8400.4968 -8400.4968 -8483.1238 -8483.1238 319.77495 319.77495 23492.322 23492.322 -112.44354 -112.44354 12000 -8401.094 -8401.094 -8481.5263 -8481.5263 311.28116 311.28116 23508.386 23508.386 -1568.3386 -1568.3386 Loop time of 92.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.620 hours/ns, 10.842 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.054 | 92.054 | 92.054 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.16 Other | | 0.01081 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.085556688266, Press = -5.34066557493192 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8392.8861 -8392.8861 -8478.6047 -8478.6047 331.74011 331.74011 23536.362 23536.362 -3859.2467 -3859.2467 13000 -8390.4049 -8390.4049 -8476.8828 -8476.8828 334.67864 334.67864 23509.124 23509.124 -1211.5037 -1211.5037 Loop time of 100.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.858 ns/day, 27.986 hours/ns, 9.925 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.57 | 100.57 | 100.57 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03938 | 0.03938 | 0.03938 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.11 Other | | 0.03082 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.128297399665, Press = -7.27084758946648 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8390.4049 -8390.4049 -8476.8828 -8476.8828 334.67864 334.67864 23509.124 23509.124 -1211.5037 -1211.5037 14000 -8388.022 -8388.022 -8475.7439 -8475.7439 339.49316 339.49316 23489.538 23489.538 127.94641 127.94641 Loop time of 100.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.796 hours/ns, 9.994 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.911 | 99.911 | 99.911 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.12 Other | | 0.01074 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.012402912232, Press = -3.84600930695291 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8388.022 -8388.022 -8475.7439 -8475.7439 339.49316 339.49316 23489.538 23489.538 127.94641 127.94641 15000 -8392.6269 -8392.6269 -8477.6311 -8477.6311 328.97513 328.97513 23483.615 23483.615 447.99763 447.99763 Loop time of 95.8288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.619 hours/ns, 10.435 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.69 | 95.69 | 95.69 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.11 Other | | 0.01065 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.826506388925, Press = -1.10904697397172 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8392.6269 -8392.6269 -8477.6311 -8477.6311 328.97513 328.97513 23483.615 23483.615 447.99763 447.99763 16000 -8393.2581 -8393.2581 -8477.3265 -8477.3265 325.35343 325.35343 23469.952 23469.952 1532.5883 1532.5883 Loop time of 134.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.361 hours/ns, 7.435 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.28 | 134.28 | 134.28 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 0.01 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.12 Other | | 0.03081 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.670122876332, Press = -1.60240382283239 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8393.2581 -8393.2581 -8477.3265 -8477.3265 325.35343 325.35343 23469.952 23469.952 1532.5883 1532.5883 17000 -8392.9651 -8392.9651 -8476.4882 -8476.4882 323.24326 323.24326 23467.951 23467.951 1016.1933 1016.1933 Loop time of 192.212 on 1 procs for 1000 steps with 2000 atoms Performance: 0.450 ns/day, 53.392 hours/ns, 5.203 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.8 | 191.8 | 191.8 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040021 | 0.040021 | 0.040021 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35686 | 0.35686 | 0.35686 | 0.0 | 0.19 Other | | 0.01097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.25929160855, Press = -0.833674147548884 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8392.9651 -8392.9651 -8476.4882 -8476.4882 323.24326 323.24326 23467.951 23467.951 1016.1933 1016.1933 18000 -8394.3577 -8394.3577 -8478.0696 -8478.0696 323.97375 323.97375 23465.998 23465.998 1477.8122 1477.8122 Loop time of 169.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.970 hours/ns, 5.914 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.78 | 168.78 | 168.78 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05979 | 0.05979 | 0.05979 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24615 | 0.24615 | 0.24615 | 0.0 | 0.15 Other | | 0.01089 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253170067305, Press = 1.9884851830316 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8394.3577 -8394.3577 -8478.0696 -8478.0696 323.97375 323.97375 23465.998 23465.998 1477.8122 1477.8122 19000 -8389.5127 -8389.5127 -8476.5928 -8476.5928 337.00879 337.00879 23466.804 23466.804 1732.7875 1732.7875 Loop time of 156.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.540 hours/ns, 6.380 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.5 | 156.5 | 156.5 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049965 | 0.049965 | 0.049965 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16605 | 0.16605 | 0.16605 | 0.0 | 0.11 Other | | 0.03085 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.162339285413, Press = 2.65009146912935 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8389.5127 -8389.5127 -8476.5928 -8476.5928 337.00879 337.00879 23466.804 23466.804 1732.7875 1732.7875 20000 -8392.6943 -8392.6943 -8479.834 -8479.834 337.23968 337.23968 23467.618 23467.618 1746.4245 1746.4245 Loop time of 130.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.661 ns/day, 36.286 hours/ns, 7.655 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.35 | 130.35 | 130.35 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059808 | 0.059808 | 0.059808 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.14 Other | | 0.03091 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116004 ave 116004 max 116004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116004 Ave neighs/atom = 58.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24542504059, Press = -0.227555057657158 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8392.6943 -8392.6943 -8479.834 -8479.834 337.23968 337.23968 23467.618 23467.618 1746.4245 1746.4245 21000 -8391.5856 -8391.5856 -8477.7759 -8477.7759 333.56528 333.56528 23460.813 23460.813 3017.3652 3017.3652 Loop time of 109.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.356 hours/ns, 9.151 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12785 | 0.12785 | 0.12785 | 0.0 | 0.12 Other | | 0.03084 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097810256171, Press = 3.58891789132218 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8391.5856 -8391.5856 -8477.7759 -8477.7759 333.56528 333.56528 23460.813 23460.813 3017.3652 3017.3652 22000 -8393.935 -8393.935 -8477.5492 -8477.5492 323.59571 323.59571 23458.862 23458.862 2850.6891 2850.6891 Loop time of 115.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.039 hours/ns, 8.670 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.11 | 115.11 | 115.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020095 | 0.020095 | 0.020095 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19857 | 0.19857 | 0.19857 | 0.0 | 0.17 Other | | 0.01101 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.087348138995, Press = 5.31738093788578 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8393.935 -8393.935 -8477.5492 -8477.5492 323.59571 323.59571 23458.862 23458.862 2850.6891 2850.6891 23000 -8390.1114 -8390.1114 -8476.8643 -8476.8643 335.74277 335.74277 23488.983 23488.983 373.35615 373.35615 Loop time of 142.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.607 ns/day, 39.521 hours/ns, 7.029 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142 | 142 | 142 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059844 | 0.059844 | 0.059844 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20338 | 0.20338 | 0.20338 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933743450209, Press = 4.505708757209 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8390.1114 -8390.1114 -8476.8643 -8476.8643 335.74277 335.74277 23488.983 23488.983 373.35615 373.35615 24000 -8391.9552 -8391.9552 -8477.8401 -8477.8401 332.38334 332.38334 23498.401 23498.401 -492.47262 -492.47262 Loop time of 188.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.458 ns/day, 52.375 hours/ns, 5.304 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.17 | 188.17 | 188.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039982 | 0.039982 | 0.039982 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30573 | 0.30573 | 0.30573 | 0.0 | 0.16 Other | | 0.03109 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911216243914, Press = 0.590631274966195 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8391.9552 -8391.9552 -8477.8401 -8477.8401 332.38334 332.38334 23498.401 23498.401 -492.47262 -492.47262 25000 -8387.5953 -8387.5953 -8476.8227 -8476.8227 345.31955 345.31955 23508.185 23508.185 -899.1959 -899.1959 Loop time of 167.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.516 ns/day, 46.468 hours/ns, 5.978 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.99 | 166.99 | 166.99 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040087 | 0.040087 | 0.040087 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22479 | 0.22479 | 0.22479 | 0.0 | 0.13 Other | | 0.03089 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.074890775861, Press = 0.911786978030517 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8387.5953 -8387.5953 -8476.8227 -8476.8227 345.31955 345.31955 23508.185 23508.185 -899.1959 -899.1959 26000 -8390.3602 -8390.3602 -8476.5429 -8476.5429 333.53579 333.53579 23518.729 23518.729 -1729.8423 -1729.8423 Loop time of 150.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.573 ns/day, 41.859 hours/ns, 6.636 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.34 | 150.34 | 150.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049775 | 0.049775 | 0.049775 | 0.0 | 0.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22425 | 0.22425 | 0.22425 | 0.0 | 0.15 Other | | 0.08089 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076105833235, Press = 1.4032334546544 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8390.3602 -8390.3602 -8476.5429 -8476.5429 333.53579 333.53579 23518.729 23518.729 -1729.8423 -1729.8423 27000 -8389.6076 -8389.6076 -8477.5967 -8477.5967 340.52706 340.52706 23538.555 23538.555 -3184.9987 -3184.9987 Loop time of 151.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.058 hours/ns, 6.605 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.25 | 151.25 | 151.25 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019974 | 0.019974 | 0.019974 | 0.0 | 0.01 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.08 Other | | 0.01094 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974705908502, Press = -1.52314013753787 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8389.6076 -8389.6076 -8477.5967 -8477.5967 340.52706 340.52706 23538.555 23538.555 -3184.9987 -3184.9987 28000 -8388.3037 -8388.3037 -8474.1555 -8474.1555 332.2553 332.2553 23548.745 23548.745 -3870.7691 -3870.7691 Loop time of 129.698 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.027 hours/ns, 7.710 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.56 | 129.56 | 129.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019857 | 0.019857 | 0.019857 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.08 Other | | 0.01075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951265570547, Press = -3.8923522221328 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8388.3037 -8388.3037 -8474.1555 -8474.1555 332.2553 332.2553 23548.745 23548.745 -3870.7691 -3870.7691 29000 -8395.9526 -8395.9526 -8479.8423 -8479.8423 324.66206 324.66206 23524.666 23524.666 -2505.7379 -2505.7379 Loop time of 115.287 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.024 hours/ns, 8.674 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.08 | 115.08 | 115.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079749 | 0.079749 | 0.079749 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.10 Other | | 0.01092 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91652543643, Press = -4.68453766755045 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8395.9526 -8395.9526 -8479.8423 -8479.8423 324.66206 324.66206 23524.666 23524.666 -2505.7379 -2505.7379 30000 -8390.0076 -8390.0076 -8477.4509 -8477.4509 338.41487 338.41487 23497.118 23497.118 -108.37239 -108.37239 Loop time of 120.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.715 ns/day, 33.587 hours/ns, 8.270 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.73 | 120.73 | 120.73 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12925 | 0.12925 | 0.12925 | 0.0 | 0.11 Other | | 0.0111 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871637997602, Press = -2.0349979264575 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8390.0076 -8390.0076 -8477.4509 -8477.4509 338.41487 338.41487 23497.118 23497.118 -108.37239 -108.37239 31000 -8392.2174 -8392.2174 -8477.9336 -8477.9336 331.73063 331.73063 23473.998 23473.998 1740.9705 1740.9705 Loop time of 115.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.983 hours/ns, 8.685 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.9 | 114.9 | 114.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039358 | 0.039358 | 0.039358 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17099 | 0.17099 | 0.17099 | 0.0 | 0.15 Other | | 0.03066 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81214503594, Press = -1.3536324373022 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8392.2174 -8392.2174 -8477.9336 -8477.9336 331.73063 331.73063 23473.998 23473.998 1740.9705 1740.9705 32000 -8395.5297 -8395.5297 -8480.7141 -8480.7141 329.67223 329.67223 23469.945 23469.945 2120.0535 2120.0535 Loop time of 116.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.365 hours/ns, 8.583 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.34 | 116.34 | 116.34 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019349 | 0.019349 | 0.019349 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14477 | 0.14477 | 0.14477 | 0.0 | 0.12 Other | | 0.01063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808847024493, Press = -0.50502867874513 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8395.5297 -8395.5297 -8480.7141 -8480.7141 329.67223 329.67223 23469.945 23469.945 2120.0535 2120.0535 33000 -8391.7511 -8391.7511 -8476.0107 -8476.0107 326.09349 326.09349 23469.314 23469.314 2285.6176 2285.6176 Loop time of 130.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.229 hours/ns, 7.667 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.21 | 130.21 | 130.21 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039547 | 0.039547 | 0.039547 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16634 | 0.16634 | 0.16634 | 0.0 | 0.13 Other | | 0.01066 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764186467773, Press = -0.227042763464288 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8391.7511 -8391.7511 -8476.0107 -8476.0107 326.09349 326.09349 23469.314 23469.314 2285.6176 2285.6176 34000 -8392.6444 -8392.6444 -8479.6256 -8479.6256 336.62618 336.62618 23470.791 23470.791 1930.4571 1930.4571 Loop time of 137.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.627 ns/day, 38.279 hours/ns, 7.257 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.48 | 137.48 | 137.48 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059967 | 0.059967 | 0.059967 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 0.18 Other | | 0.01091 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684684635106, Press = 0.468008379474487 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8392.6444 -8392.6444 -8479.6256 -8479.6256 336.62618 336.62618 23470.791 23470.791 1930.4571 1930.4571 35000 -8388.707 -8388.707 -8475.3274 -8475.3274 335.22956 335.22956 23487.012 23487.012 706.58756 706.58756 Loop time of 133.252 on 1 procs for 1000 steps with 2000 atoms Performance: 0.648 ns/day, 37.014 hours/ns, 7.505 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.07 | 133.07 | 133.07 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.10 Other | | 0.03085 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.765241905655, Press = -0.53357774799268 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8388.707 -8388.707 -8475.3274 -8475.3274 335.22956 335.22956 23487.012 23487.012 706.58756 706.58756 36000 -8391.2581 -8391.2581 -8474.9775 -8474.9775 324.00299 324.00299 23485.155 23485.155 338.13525 338.13525 Loop time of 126.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.129 hours/ns, 7.907 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.23 | 126.23 | 126.23 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059525 | 0.059525 | 0.059525 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.13 Other | | 0.01112 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812749902022, Press = 0.362624822299694 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8391.2581 -8391.2581 -8474.9775 -8474.9775 324.00299 324.00299 23485.155 23485.155 338.13525 338.13525 37000 -8394.2315 -8394.2315 -8479.6877 -8479.6877 330.72403 330.72403 23482.666 23482.666 851.59272 851.59272 Loop time of 108.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.084 hours/ns, 9.233 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.15 | 108.15 | 108.15 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.12 Other | | 0.01063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848941142396, Press = 0.712798955677933 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8394.2315 -8394.2315 -8479.6877 -8479.6877 330.72403 330.72403 23482.666 23482.666 851.59272 851.59272 38000 -8390.444 -8390.444 -8477.3255 -8477.3255 336.24027 336.24027 23472.433 23472.433 1709.2619 1709.2619 Loop time of 93.6248 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.007 hours/ns, 10.681 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.428 | 93.428 | 93.428 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039698 | 0.039698 | 0.039698 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14648 | 0.14648 | 0.14648 | 0.0 | 0.16 Other | | 0.01081 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.872199701008, Press = 2.32359364177289 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8390.444 -8390.444 -8477.3255 -8477.3255 336.24027 336.24027 23472.433 23472.433 1709.2619 1709.2619 39000 -8393.2848 -8393.2848 -8478.0829 -8478.0829 328.17776 328.17776 23489.267 23489.267 353.01043 353.01043 Loop time of 101.445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.179 hours/ns, 9.858 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.25 | 101.25 | 101.25 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060206 | 0.060206 | 0.060206 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.12 Other | | 0.01079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.843409384377, Press = 2.2583023715092 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8393.2848 -8393.2848 -8478.0829 -8478.0829 328.17776 328.17776 23489.267 23489.267 353.01043 353.01043 40000 -8391.5039 -8391.5039 -8478.8469 -8478.8469 338.02627 338.02627 23504.07 23504.07 -1551.2506 -1551.2506 Loop time of 115.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.094 hours/ns, 8.655 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.4 | 115.4 | 115.4 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019074 | 0.019074 | 0.019074 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.09 Other | | 0.01062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869576959852, Press = 2.19929401740613 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8391.5039 -8391.5039 -8478.8469 -8478.8469 338.02627 338.02627 23504.07 23504.07 -1551.2506 -1551.2506 41000 -8392.1387 -8392.1387 -8476.1344 -8476.1344 325.07222 325.07222 23506.705 23506.705 -1222.6254 -1222.6254 Loop time of 113.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.403 hours/ns, 8.846 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.83 | 112.83 | 112.83 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059165 | 0.059165 | 0.059165 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.11 Other | | 0.03078 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785021736446, Press = 1.16119790102371 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8392.1387 -8392.1387 -8476.1344 -8476.1344 325.07222 325.07222 23506.705 23506.705 -1222.6254 -1222.6254 42000 -8393.3734 -8393.3734 -8476.5395 -8476.5395 321.86125 321.86125 23521.495 23521.495 -2951.0427 -2951.0427 Loop time of 110.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.645 hours/ns, 9.064 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.12 | 110.12 | 110.12 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039285 | 0.039285 | 0.039285 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.13 Other | | 0.01068 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802643425554, Press = 1.84644324436799 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8393.3734 -8393.3734 -8476.5395 -8476.5395 321.86125 321.86125 23521.495 23521.495 -2951.0427 -2951.0427 43000 -8390.3457 -8390.3457 -8479.289 -8479.289 344.21954 344.21954 23527.984 23527.984 -2845.4833 -2845.4833 Loop time of 109.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.462 hours/ns, 9.119 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.49 | 109.49 | 109.49 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039163 | 0.039163 | 0.039163 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.10 Other | | 0.03058 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772302603335, Press = 1.80955497379188 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8390.3457 -8390.3457 -8479.289 -8479.289 344.21954 344.21954 23527.984 23527.984 -2845.4833 -2845.4833 44000 -8393.2632 -8393.2632 -8479.0682 -8479.0682 332.07436 332.07436 23494.202 234.008 744.73762 744.73762 Loop time of 114.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.834 hours/ns, 8.726 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.09 Other | | 0.05063 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.574096216729, Press = 1.40442651087281 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8419.4887 -8419.4887 -8492.3255 -8492.3255 281.88607 281.88607 23471.008 23471.008 744.73762 744.73762 45000 -8423.5914 -8423.5914 -8493.6492 -8493.6492 271.13103 271.13103 23488.507 23488.507 -168.78055 -168.78055 Loop time of 110.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.777 hours/ns, 9.025 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.58 | 110.58 | 110.58 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059457 | 0.059457 | 0.059457 | 0.0 | 0.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.13 Other | | 0.0106 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.570800676567, Press = -0.270362535356441 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8423.5914 -8423.5914 -8493.6492 -8493.6492 271.13103 271.13103 23488.507 23488.507 -168.78055 -168.78055 46000 -8420.2138 -8420.2138 -8491.3089 -8491.3089 275.14529 275.14529 23481.764 23481.764 324.34733 324.34733 Loop time of 108.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.074 hours/ns, 9.237 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.07 | 108.07 | 108.07 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029457 | 0.029457 | 0.029457 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.15 Other | | 0.0108 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.763711645219, Press = -1.09957737989758 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8390.4571 -8390.4571 -8476.5951 -8476.5951 333.36312 333.36312 23497.099 23497.099 -644.00265 -644.00265 47000 -8394.2553 -8394.2553 -8478.9816 -8478.9816 327.89968 327.89968 23473.423 23473.423 1334.3933 1334.3933 Loop time of 112.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.766 ns/day, 31.312 hours/ns, 8.871 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.44 | 112.44 | 112.44 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019289 | 0.019289 | 0.019289 | 0.0 | 0.02 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23528 | 0.23528 | 0.23528 | 0.0 | 0.21 Other | | 0.03063 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725666405201, Press = -1.68482463433595 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8394.2553 -8394.2553 -8478.9816 -8478.9816 327.89968 327.89968 23473.423 23473.423 1334.3933 1334.3933 48000 -8390.4477 -8390.4477 -8478.1056 -8478.1056 339.2454 339.2454 23450.144 23450.144 3584.9544 3584.9544 Loop time of 110.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.724 hours/ns, 9.041 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.4 | 110.4 | 110.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038987 | 0.038987 | 0.038987 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15736 | 0.15736 | 0.15736 | 0.0 | 0.14 Other | | 0.01063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687680750824, Press = -1.00427539765083 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8390.4477 -8390.4477 -8478.1056 -8478.1056 339.2454 339.2454 23450.144 23450.144 3584.9544 3584.9544 49000 -8393.7342 -8393.7342 -8480.5597 -8480.5597 336.0237 336.0237 23459.541 23459.541 2573.2583 2573.2583 Loop time of 129.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.020 hours/ns, 7.712 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.45 | 129.45 | 129.45 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01882 | 0.01882 | 0.01882 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18917 | 0.18917 | 0.18917 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627844240956, Press = -0.134220924924337 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8393.7342 -8393.7342 -8480.5597 -8480.5597 336.0237 336.0237 23459.541 23459.541 2573.2583 2573.2583 50000 -8390.6819 -8390.6819 -8476.3514 -8476.3514 331.55006 331.55006 23474.862 23474.862 778.40149 778.40149 Loop time of 129.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 36.008 hours/ns, 7.714 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.43 | 129.43 | 129.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.12 Other | | 0.03081 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699027569803, Press = 0.996462012300884 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8390.6819 -8390.6819 -8476.3514 -8476.3514 331.55006 331.55006 23474.862 23474.862 778.40149 778.40149 51000 -8390.724 -8390.724 -8476.5029 -8476.5029 331.9734 331.9734 23496.527 23496.527 -41.325532 -41.325532 Loop time of 128.594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.672 ns/day, 35.721 hours/ns, 7.776 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.29 | 128.29 | 128.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039137 | 0.039137 | 0.039137 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22995 | 0.22995 | 0.22995 | 0.0 | 0.18 Other | | 0.0308 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707947437722, Press = 0.911830983339448 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8390.724 -8390.724 -8476.5029 -8476.5029 331.9734 331.9734 23496.527 23496.527 -41.325532 -41.325532 52000 -8392.2494 -8392.2494 -8481.8305 -8481.8305 346.68811 346.68811 23488.781 23488.781 442.87815 442.87815 Loop time of 124.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.693 ns/day, 34.647 hours/ns, 8.017 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.53 | 124.53 | 124.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038945 | 0.038945 | 0.038945 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12975 | 0.12975 | 0.12975 | 0.0 | 0.10 Other | | 0.03097 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802575700074, Press = 1.12112380630038 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8392.2494 -8392.2494 -8481.8305 -8481.8305 346.68811 346.68811 23488.781 23488.781 442.87815 442.87815 53000 -8389.7818 -8389.7818 -8477.1426 -8477.1426 338.09553 338.09553 23477.805 23477.805 922.15862 922.15862 Loop time of 142.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.702 hours/ns, 6.997 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.72 | 142.72 | 142.72 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039274 | 0.039274 | 0.039274 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.08 Other | | 0.05097 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.812391126804, Press = 2.60071266241779 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8389.7818 -8389.7818 -8477.1426 -8477.1426 338.09553 338.09553 23477.805 23477.805 922.15862 922.15862 54000 -8392.0777 -8392.0777 -8477.6216 -8477.6216 331.06358 331.06358 23498.242 23498.242 -554.02874 -554.02874 Loop time of 140.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.077 hours/ns, 7.108 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.38 | 140.38 | 140.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035286 | 0.035286 | 0.035286 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25242 | 0.25242 | 0.25242 | 0.0 | 0.18 Other | | 0.0109 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836397932172, Press = 2.62849253548699 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8392.0777 -8392.0777 -8477.6216 -8477.6216 331.06358 331.06358 23498.242 23498.242 -554.02874 -554.02874 55000 -8390.8272 -8390.8272 -8476.3871 -8476.3871 331.12548 331.12548 23493.719 23493.719 -306.37439 -306.37439 Loop time of 145.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.595 ns/day, 40.312 hours/ns, 6.891 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.92 | 144.92 | 144.92 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13196 | 0.13196 | 0.13196 | 0.0 | 0.09 Other | | 0.03089 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913871477116, Press = 0.756138189247091 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8390.8272 -8390.8272 -8476.3871 -8476.3871 331.12548 331.12548 23493.719 23493.719 -306.37439 -306.37439 56000 -8389.4686 -8389.4686 -8475.4367 -8475.4367 332.70514 332.70514 23510.097 23510.097 -965.08147 -965.08147 Loop time of 140.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.900 hours/ns, 7.141 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.64 | 139.64 | 139.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099613 | 0.099613 | 0.099613 | 0.0 | 0.07 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2833 | 0.2833 | 0.2833 | 0.0 | 0.20 Other | | 0.01095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933575406083, Press = 0.738099801649595 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8389.4686 -8389.4686 -8475.4367 -8475.4367 332.70514 332.70514 23510.097 23510.097 -965.08147 -965.08147 57000 -8392.8489 -8392.8489 -8477.8738 -8477.8738 329.05491 329.05491 23510.239 23510.239 -1591.1332 -1591.1332 Loop time of 170.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.506 ns/day, 47.447 hours/ns, 5.855 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.54 | 170.54 | 170.54 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049709 | 0.049709 | 0.049709 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19037 | 0.19037 | 0.19037 | 0.0 | 0.11 Other | | 0.03093 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907795780567, Press = 0.801237496002503 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8392.8489 -8392.8489 -8477.8738 -8477.8738 329.05491 329.05491 23510.239 23510.239 -1591.1332 -1591.1332 58000 -8392.634 -8392.634 -8477.4454 -8477.4454 328.22864 328.22864 23515.035 23515.035 -1658.1103 -1658.1103 Loop time of 160.278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.539 ns/day, 44.522 hours/ns, 6.239 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.89 | 159.89 | 159.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039969 | 0.039969 | 0.039969 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29213 | 0.29213 | 0.29213 | 0.0 | 0.18 Other | | 0.05118 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.899775599439, Press = 0.798166544056413 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8392.634 -8392.634 -8477.4454 -8477.4454 328.22864 328.22864 23515.035 23515.035 -1658.1103 -1658.1103 59000 -8391.9863 -8391.9863 -8478.2921 -8478.2921 334.01245 334.01245 23526.516 23526.516 -2468.9302 -2468.9302 Loop time of 157.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.634 hours/ns, 6.366 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.86 | 156.86 | 156.86 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059927 | 0.059927 | 0.059927 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.10 Other | | 0.01104 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85415054188, Press = 1.04551064874354 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8391.9863 -8391.9863 -8478.2921 -8478.2921 334.01245 334.01245 23526.516 23526.516 -2468.9302 -2468.9302 60000 -8394.0113 -8394.0113 -8479.0813 -8479.0813 329.22957 329.22957 23519.967 23519.967 -2271.8035 -2271.8035 Loop time of 155.438 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.177 hours/ns, 6.433 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.22 | 155.22 | 155.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099864 | 0.099864 | 0.099864 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.07 Other | | 0.01097 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8721780027, Press = 0.562968376786009 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8394.0113 -8394.0113 -8479.0813 -8479.0813 329.22957 329.22957 23519.967 23519.967 -2271.8035 -2271.8035 61000 -8390.8139 -8390.8139 -8478.5041 -8478.5041 339.37016 339.37016 23510.232 23510.232 -1300.5409 -1300.5409 Loop time of 159.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.541 ns/day, 44.391 hours/ns, 6.258 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.49 | 159.49 | 159.49 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039743 | 0.039743 | 0.039743 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24129 | 0.24129 | 0.24129 | 0.0 | 0.15 Other | | 0.03115 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868044526722, Press = 0.132549172693387 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8390.8139 -8390.8139 -8478.5041 -8478.5041 339.37016 339.37016 23510.232 23510.232 -1300.5409 -1300.5409 62000 -8394.5528 -8394.5528 -8477.8874 -8477.8874 322.51358 322.51358 23518.981 23518.981 -1982.7925 -1982.7925 Loop time of 176.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.488 ns/day, 49.142 hours/ns, 5.653 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.58 | 176.58 | 176.58 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040484 | 0.040484 | 0.040484 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25068 | 0.25068 | 0.25068 | 0.0 | 0.14 Other | | 0.0411 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.808512032128, Press = 0.331127862394282 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8394.5528 -8394.5528 -8477.8874 -8477.8874 322.51358 322.51358 23518.981 23518.981 -1982.7925 -1982.7925 63000 -8390.3223 -8390.3223 -8476.8079 -8476.8079 334.70802 334.70802 23548.69 23548.69 -4526.8799 -4526.8799 Loop time of 169.959 on 1 procs for 1000 steps with 2000 atoms Performance: 0.508 ns/day, 47.211 hours/ns, 5.884 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.63 | 169.63 | 169.63 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079795 | 0.079795 | 0.079795 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21012 | 0.21012 | 0.21012 | 0.0 | 0.12 Other | | 0.04097 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789923556881, Press = 0.205902844033113 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8390.3223 -8390.3223 -8476.8079 -8476.8079 334.70802 334.70802 23548.69 23548.69 -4526.8799 -4526.8799 64000 -8387.8905 -8387.8905 -8476.8926 -8476.8926 344.44732 344.44732 23547.405 23547.405 -3719.7799 -3719.7799 Loop time of 171.813 on 1 procs for 1000 steps with 2000 atoms Performance: 0.503 ns/day, 47.726 hours/ns, 5.820 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.41 | 171.41 | 171.41 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079926 | 0.079926 | 0.079926 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24985 | 0.24985 | 0.24985 | 0.0 | 0.15 Other | | 0.07126 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772430686562, Press = -0.383172111532877 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8387.8905 -8387.8905 -8476.8926 -8476.8926 344.44732 344.44732 23547.405 23547.405 -3719.7799 -3719.7799 65000 -8392.7594 -8392.7594 -8477.7827 -8477.7827 329.04895 329.04895 23508.423 23508.423 -826.75977 -826.75977 Loop time of 169.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.510 ns/day, 47.080 hours/ns, 5.900 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.17 | 169.17 | 169.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01972 | 0.01972 | 0.01972 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.25063 | 0.25063 | 0.25063 | 0.0 | 0.15 Other | | 0.05115 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830041334719, Press = -0.0411684596806753 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8392.7594 -8392.7594 -8477.7827 -8477.7827 329.04895 329.04895 23508.423 23508.423 -826.75977 -826.75977 66000 -8387.2805 -8387.2805 -8475.5789 -8475.5789 341.72423 341.72423 23510.367 23510.367 -1235.9485 -1235.9485 Loop time of 164.207 on 1 procs for 1000 steps with 2000 atoms Performance: 0.526 ns/day, 45.613 hours/ns, 6.090 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.95 | 163.95 | 163.95 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039884 | 0.039884 | 0.039884 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2115 | 0.2115 | 0.2115 | 0.0 | 0.13 Other | | 0.01104 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869912825682, Press = -0.138958670064169 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8387.2805 -8387.2805 -8475.5789 -8475.5789 341.72423 341.72423 23510.367 23510.367 -1235.9485 -1235.9485 67000 -8390.7637 -8390.7637 -8478.1181 -8478.1181 338.07051 338.07051 23510.441 23510.441 -1719.8354 -1719.8354 Loop time of 155.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.291 hours/ns, 6.417 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.47 | 155.47 | 155.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31039 | 0.31039 | 0.31039 | 0.0 | 0.20 Other | | 0.05101 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890906986567, Press = -0.393510082168471 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8390.7637 -8390.7637 -8478.1181 -8478.1181 338.07051 338.07051 23510.441 23510.441 -1719.8354 -1719.8354 68000 -8394.8707 -8394.8707 -8478.5617 -8478.5617 323.89293 323.89293 23511.08 23511.08 -1307.2413 -1307.2413 Loop time of 147.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.057 hours/ns, 6.766 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.51 | 147.51 | 147.51 | 0.0 | 99.80 Neigh | 0 | 0 | 0 0.00 Comm | 0.039757 | 0.039757 | 0.039757 | 0.0 | 0.03 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23035 | 0.23035 | 0.23035 | 0.0 | 0.16 Other | | 0.03077 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.506831044423, Press = 1.13379553518363 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8421.5159 -8421.5159 -8491.7164 -8491.7164 271.68332 271.68332 23466.073 23466.073 1466.8415 1466.8415 69000 -8420.3253 -8420.3253 -8491.7537 -8491.7537 276.43538 276.43538 23485.748 23485.748 -278.93322 -278.93322 Loop time of 147.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.945 hours/ns, 6.784 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.98 | 146.98 | 146.98 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099787 | 0.099787 | 0.099787 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29087 | 0.29087 | 0.29087 | 0.0 | 0.20 Other | | 0.03094 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.551898896152, Press = -0.590807876098891 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8420.3253 -8420.3253 -8491.7537 -8491.7537 276.43538 276.43538 23485.748 23485.748 -278.93322 -278.93322 70000 -8421.9204 -8421.9204 -8492.2272 -8492.2272 272.09433 272.09433 23502.116 23502.116 -1744.812 -1744.812 Loop time of 130.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.665 ns/day, 36.116 hours/ns, 7.691 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019566 | 0.019566 | 0.019566 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23234 | 0.23234 | 0.23234 | 0.0 | 0.18 Other | | 0.01085 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555366492857, Press = 0.653661448780768 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8421.9204 -8421.9204 -8492.2272 -8492.2272 272.09433 272.09433 23502.116 23502.116 -1744.812 -1744.812 71000 -8419.7266 -8419.7266 -8491.7838 -8491.7838 278.86877 278.86877 23451.65 23451.65 2235.6273 2235.6273 Loop time of 149.151 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.431 hours/ns, 6.705 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.83 | 148.83 | 148.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059756 | 0.059756 | 0.059756 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24888 | 0.24888 | 0.24888 | 0.0 | 0.17 Other | | 0.01079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.599206438468, Press = 0.541345309584864 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8419.7266 -8419.7266 -8491.7838 -8491.7838 278.86877 278.86877 23451.65 23451.65 2235.6273 2235.6273 72000 -8422.3398 -8422.3398 -8494.0995 -8494.0995 277.71767 277.71767 23493.559 23493.559 -559.70623 -559.70623 Loop time of 147.521 on 1 procs for 1000 steps with 2000 atoms Performance: 0.586 ns/day, 40.978 hours/ns, 6.779 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.24 | 147.24 | 147.24 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07963 | 0.07963 | 0.07963 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18959 | 0.18959 | 0.18959 | 0.0 | 0.13 Other | | 0.01077 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.603514325456, Press = 0.084884967170326 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8422.3398 -8422.3398 -8494.0995 -8494.0995 277.71767 277.71767 23493.559 23493.559 -559.70623 -559.70623 73000 -8420.3607 -8420.3607 -8491.4252 -8491.4252 275.02717 275.02717 23487.331 23487.331 -518.66258 -518.66258 Loop time of 144.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.087 hours/ns, 6.929 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.09 | 144.09 | 144.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039596 | 0.039596 | 0.039596 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.12 Other | | 0.01075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.639884751467, Press = 0.535696579426261 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8420.3607 -8420.3607 -8491.4252 -8491.4252 275.02717 275.02717 23487.331 23487.331 -518.66258 -518.66258 74000 -8421.377 -8421.377 -8490.3884 -8490.3884 267.08141 267.08141 23480.109 23480.109 271.88956 271.88956 Loop time of 144.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.599 ns/day, 40.082 hours/ns, 6.930 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.99 | 143.99 | 143.99 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039286 | 0.039286 | 0.039286 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25909 | 0.25909 | 0.25909 | 0.0 | 0.18 Other | | 0.0107 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116002 ave 116002 max 116002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116002 Ave neighs/atom = 58.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.617441540812, Press = 0.30976659863562 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8421.377 -8421.377 -8490.3884 -8490.3884 267.08141 267.08141 23480.109 23480.109 271.88956 271.88956 75000 -8425.1428 -8425.1428 -8494.1994 -8494.1994 267.25624 267.25624 23491.304 23491.304 -317.47772 -317.47772 Loop time of 135.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.666 hours/ns, 7.375 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.37 | 135.37 | 135.37 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17914 | 0.17914 | 0.17914 | 0.0 | 0.13 Other | | 0.01078 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.588385531966, Press = 0.151981532639683 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8425.1428 -8425.1428 -8494.1994 -8494.1994 267.25624 267.25624 23491.304 23491.304 -317.47772 -317.47772 76000 -8420.7512 -8420.7512 -8492.9641 -8492.9641 279.47103 279.47103 23482.382 23482.382 251.05732 251.05732 Loop time of 136.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.013 hours/ns, 7.308 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.56 | 136.56 | 136.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039627 | 0.039627 | 0.039627 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19792 | 0.19792 | 0.19792 | 0.0 | 0.14 Other | | 0.04415 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556189774292, Press = 1.71751915129592 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8420.7512 -8420.7512 -8492.9641 -8492.9641 279.47103 279.47103 23482.382 23482.382 251.05732 251.05732 77000 -8420.6194 -8420.6194 -8491.531 -8491.531 274.43517 274.43517 23447.543 23447.543 3048.6639 3048.6639 Loop time of 136.765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.632 ns/day, 37.990 hours/ns, 7.312 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.53 | 136.53 | 136.53 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 0.12 Other | | 0.05068 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526020549755, Press = -0.538715948814521 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8420.6194 -8420.6194 -8491.531 -8491.531 274.43517 274.43517 23447.543 23447.543 3048.6639 3048.6639 78000 -8423.068 -8423.068 -8493.2744 -8493.2744 271.70608 271.70608 23505.112 23505.112 -1942.541 -1942.541 Loop time of 138.729 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.536 hours/ns, 7.208 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.53 | 138.53 | 138.53 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019564 | 0.019564 | 0.019564 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.12 Other | | 0.01079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.549476648339, Press = 0.518855011004606 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8423.068 -8423.068 -8493.2744 -8493.2744 271.70608 271.70608 23505.112 23505.112 -1942.541 -1942.541 79000 -8421.07 -8421.07 -8491.1285 -8491.1285 271.1339 271.1339 23471.191 23471.191 913.28913 913.28913 Loop time of 151.423 on 1 procs for 1000 steps with 2000 atoms Performance: 0.571 ns/day, 42.062 hours/ns, 6.604 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.14 | 151.14 | 151.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059729 | 0.059729 | 0.059729 | 0.0 | 0.04 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.20784 | 0.20784 | 0.20784 | 0.0 | 0.14 Other | | 0.01322 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559108946399, Press = 0.556598608220961 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8421.07 -8421.07 -8491.1285 -8491.1285 271.1339 271.1339 23471.191 23471.191 913.28913 913.28913 80000 -8420.6682 -8420.6682 -8490.7282 -8490.7282 271.13956 271.13956 23501.914 23501.914 -1520.0101 -1520.0101 Loop time of 149.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.580 ns/day, 41.403 hours/ns, 6.709 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.64 | 148.64 | 148.64 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080076 | 0.080076 | 0.080076 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29843 | 0.29843 | 0.29843 | 0.0 | 0.20 Other | | 0.03075 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.553895885978, Press = -0.104402189852112 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8420.6682 -8420.6682 -8490.7282 -8490.7282 271.13956 271.13956 23501.914 23501.914 -1520.0101 -1520.0101 81000 -8424.1107 -8424.1107 -8492.5595 -8492.5595 264.90395 264.90395 23497.028 23497.028 -1448.4559 -1448.4559 Loop time of 147.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.584 ns/day, 41.064 hours/ns, 6.765 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.51 | 147.51 | 147.51 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03971 | 0.03971 | 0.03971 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20822 | 0.20822 | 0.20822 | 0.0 | 0.14 Other | | 0.07079 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.547361751397, Press = 1.71187438584885 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8424.1107 -8424.1107 -8492.5595 -8492.5595 264.90395 264.90395 23497.028 23497.028 -1448.4559 -1448.4559 82000 -8420.9116 -8420.9116 -8491.0147 -8491.0147 271.30622 271.30622 23444.265 23444.265 3240.1237 3240.1237 Loop time of 134.595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.388 hours/ns, 7.430 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.29 | 134.29 | 134.29 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089827 | 0.089827 | 0.089827 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18034 | 0.18034 | 0.18034 | 0.0 | 0.13 Other | | 0.03068 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.511014422681, Press = -0.611233086883265 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8420.9116 -8420.9116 -8491.0147 -8491.0147 271.30622 271.30622 23444.265 23444.265 3240.1237 3240.1237 83000 -8422.1139 -8422.1139 -8493.8528 -8493.8528 277.63678 277.63678 23497.722 23497.722 -1001.0996 -1001.0996 Loop time of 131.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.548 hours/ns, 7.600 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.39 | 131.39 | 131.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 0.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15612 | 0.15612 | 0.15612 | 0.0 | 0.12 Other | | 0.01055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.50378811936, Press = 0.326214389842385 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8422.1139 -8422.1139 -8493.8528 -8493.8528 277.63678 277.63678 23497.722 23497.722 -1001.0996 -1001.0996 84000 -8421.1245 -8421.1245 -8492.3966 -8492.3966 275.83053 275.83053 23458.109 23458.109 2608.9483 2608.9483 Loop time of 143.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.880 hours/ns, 6.965 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.33 | 143.33 | 143.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039805 | 0.039805 | 0.039805 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.13 Other | | 0.01061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.501665620929, Press = 0.393778564075835 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8421.1245 -8421.1245 -8492.3966 -8492.3966 275.83053 275.83053 23458.109 23458.109 2608.9483 2608.9483 85000 -8421.5714 -8421.5714 -8491.534 -8491.534 270.76266 270.76266 23490.049 23490.049 -615.27912 -615.27912 Loop time of 142.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.660 hours/ns, 7.004 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.54 | 142.54 | 142.54 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062408 | 0.062408 | 0.062408 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.10 Other | | 0.03061 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479832918411, Press = -0.351580799718257 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8421.5714 -8421.5714 -8491.534 -8491.534 270.76266 270.76266 23490.049 23490.049 -615.27912 -615.27912 86000 -8422.1091 -8422.1091 -8492.0527 -8492.0527 270.68897 270.68897 23492.205 23492.205 -972.88411 -972.88411 Loop time of 134.291 on 1 procs for 1000 steps with 2000 atoms Performance: 0.643 ns/day, 37.303 hours/ns, 7.447 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.99 | 133.99 | 133.99 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0197 | 0.0197 | 0.0197 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23533 | 0.23533 | 0.23533 | 0.0 | 0.18 Other | | 0.05075 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458655599214, Press = 0.892354892712537 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8422.1091 -8422.1091 -8492.0527 -8492.0527 270.68897 270.68897 23492.205 23492.205 -972.88411 -972.88411 87000 -8421.3259 -8421.3259 -8492.9532 -8492.9532 277.20493 277.20493 23445.288 23445.288 3284.7928 3284.7928 Loop time of 127.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.677 ns/day, 35.465 hours/ns, 7.832 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.39 | 127.39 | 127.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079613 | 0.079613 | 0.079613 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18962 | 0.18962 | 0.18962 | 0.0 | 0.15 Other | | 0.01057 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450222147167, Press = -0.13820229270544 Setting up Verlet run .. Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8393.9058 -8393.9058 -8477.7146 -8477.7146 324.34849 324.34849 23477.505 23477.505 1327.4551 1327.4551 88000 -8390.1885 -8390.1885 -8478.1685 -8478.1685 340.49169 340.49169 23456.193 23456.193 3347.7628 3347.7628 Loop time of 126.129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.685 ns/day, 35.036 hours/ns, 7.928 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.91 | 125.91 | 125.91 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058952 | 0.058952 | 0.058952 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.12 Other | | 0.01067 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927736784285, Press = 0.747194940247502 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8390.1885 -8390.1885 -8478.1685 -8478.1685 340.49169 340.49169 23456.193 23456.193 3347.7628 3347.7628 89000 -8392.4886 -8392.4886 -8478.8109 -8478.8109 334.07613 334.07613 23440.989 23440.989 3643.0546 3643.0546 Loop time of 126.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.133 hours/ns, 7.906 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.25 | 126.25 | 126.25 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019265 | 0.019265 | 0.019265 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17511 | 0.17511 | 0.17511 | 0.0 | 0.14 Other | | 0.03081 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922652138315, Press = 0.597725222307069 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8392.4886 -8392.4886 -8478.8109 -8478.8109 334.07613 334.07613 23440.989 23440.989 3643.0546 3643.0546 90000 -8388.9443 -8388.9443 -8475.6236 -8475.6236 335.45757 335.45757 23456.591 23456.591 3059.5832 3059.5832 Loop time of 120.933 on 1 procs for 1000 steps with 2000 atoms Performance: 0.714 ns/day, 33.593 hours/ns, 8.269 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threawn: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.52 | 120.52 | 120.52 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20964 | 0.20964 | 0.20964 | 0.0 | 0.17 Other | | 0.01066 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.479253813827, Press = 0.56995008764277 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8423.4277 -8423.4277 -8493.4865 -8493.4865 271.13481 271.13481 23462.686 23462.686 1717.8719 1717.8719 91000 -8419.6336 -8419.6336 -8491.7812 -8491.7812 279.21881 279.21881 23485.336 23485.336 -0.29612026 -0.29612026 Loop time of 119.283 on 1 procs for 1000 steps with 2000 atoms Performance: 0.724 ns/day, 33.134 hours/ns, 8.383 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.94 | 118.94 | 118.94 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28992 | 0.28992 | 0.28992 | 0.0 | 0.24 Other | | 0.03057 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.481590033186, Press = 0.286255598923431 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8419.6336 -8419.6336 -8491.7812 -8491.7812 279.21881 279.21881 23485.336 23485.336 -0.29612026 -0.29612026 92000 -8423.2501 -8423.2501 -8493.4301 -8493.4301 271.6037 271.6037 23490.43 23490.43 -715.83051 -715.83051 Loop time of 127.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.551 hours/ns, 7.813 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.76 | 127.76 | 127.76 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019441 | 0.019441 | 0.019441 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.12 Other | | 0.05063 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470322003333, Press = 0.698775922649281 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8423.2501 -8423.2501 -8493.4301 -8493.4301 271.6037 271.6037 23490.43 23490.43 -715.83051 -715.83051 93000 -8420.9685 -8420.9685 -8491.4381 -8491.4381 272.72437 272.72437 23470.248 23470.248 1284.1219 1284.1219 Loop time of 143.399 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.833 hours/ns, 6.974 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.13 | 143.13 | 143.13 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049786 | 0.049786 | 0.049786 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20832 | 0.20832 | 0.20832 | 0.0 | 0.15 Other | | 0.0107 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.472459994842, Press = 0.409528321535112 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8420.9685 -8420.9685 -8491.4381 -8491.4381 272.72437 272.72437 23470.248 23470.248 1284.1219 1284.1219 94000 -8422.7784 -8422.7784 -8491.4012 -8491.4012 265.57756 265.57756 23490.01 23490.01 -705.77531 -705.77531 Loop time of 146.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.591 ns/day, 40.581 hours/ns, 6.845 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.8 | 145.8 | 145.8 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019683 | 0.019683 | 0.019683 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23781 | 0.23781 | 0.23781 | 0.0 | 0.16 Other | | 0.03058 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.467174450366, Press = 0.307737870792819 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8422.7784 -8422.7784 -8491.4012 -8491.4012 265.57756 265.57756 23490.01 23490.01 -705.77531 -705.77531 95000 -8419.9109 -8419.9109 -8490.9059 -8490.9059 274.75798 274.75798 23478.469 23478.469 160.30979 160.30979 Loop time of 141.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.610 ns/day, 39.339 hours/ns, 7.061 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.29 | 141.29 | 141.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 0.18 Other | | 0.05074 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459044957853, Press = 0.612252864578155 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8419.9109 -8419.9109 -8490.9059 -8490.9059 274.75798 274.75798 23478.469 23478.469 160.30979 160.30979 96000 -8423.9359 -8423.9359 -8494.0267 -8494.0267 271.25872 271.25872 23492.489 23492.489 -677.09055 -677.09055 Loop time of 131.565 on 1 procs for 1000 steps with 2000 atoms Performance: 0.657 ns/day, 36.546 hours/ns, 7.601 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.4 | 131.4 | 131.4 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.08 Other | | 0.02034 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462653111097, Press = -0.0562318699111262 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8423.9359 -8423.9359 -8494.0267 -8494.0267 271.25872 271.25872 23492.489 23492.489 -677.09055 -677.09055 97000 -8419.5523 -8419.5523 -8489.8715 -8489.8715 272.1427 272.1427 23499.23 23499.23 -894.14857 -894.14857 Loop time of 120.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.454 hours/ns, 8.303 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.3 | 120.3 | 120.3 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.09 Other | | 0.01063 | | 0.01071 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000795396096, Press = 0.2388414844253 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8394.9059 -8394.9059 -8478.6092 -8478.6092 323.94062 323.94062 23483.158 23483.158 703.52417 703.52417 98000 -8391.4625 -8391.4625 -8476.1566 -8476.1566 327.77496 327.77496 23478.179 23478.179 1340.0341 1340.0341 Loop time of 119.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.109 hours/ns, 8.390 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.99 | 118.99 | 118.99 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039146 | 0.039146 | 0.039146 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14898 | 0.14898 | 0.14898 | 0.0 | 0.12 Other | | 0.01081 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991647151755, Press = 0.598259871072183 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8391.4625 -8391.4625 -8476.1566 -8476.1566 327.77496 327.77496 23478.179 23478.179 1340.0341 1340.0341 99000 -8392.06 -8392.06 -8476.2619 -8476.2619 325.87033 325.87033 23495.792 23495.792 -110.54685 -110.54685 Loop time of 108.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.243 hours/ns, 9.185 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.71 | 108.71 | 108.71 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019176 | 0.019176 | 0.019176 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.10 Other | | 0.03091 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.954565640559, Press = 1.36529025870301 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8392.06 -8392.06 -8476.2619 -8476.2619 325.87033 325.87033 23495.792 23495.792 -110.54685 -110.54685 100000 -8394.7186 -8394.7186 -8482.4953 -8482.4953 339.70496 339.70496 23529.767 23529.767 -2842.1324 -2842.1324 Loop time of 120.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.718 ns/day, 33.406 hours/ns, 8.315 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.1 | 120.1 | 120.1 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039321 | 0.039321 | 0.039321 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10836 | 0.10836 | 0.10836 | 0.0 | 0.09 Other | | 0.01069 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.949193249195, Press = 1.48351640602464 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8394.7186 -8394.7186 -8482.4953 -8482.4953 339.70496 339.70496 23529.767 23529.767 -2842.1324 -2842.1324 101000 -8389.7933 -8389.7933 -8474.8642 -8474.8642 329.23326 329.23326 23526.14 23526.14 -2885.2915 -2885.2915 Loop time of 125.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.688 ns/day, 34.865 hours/ns, 7.967 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.26 | 125.26 | 125.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 0.03 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20569 | 0.20569 | 0.20569 | 0.0 | 0.16 Other | | 0.01061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935265186053, Press = 0.559604058721367 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8389.7933 -8389.7933 -8474.8642 -8474.8642 329.23326 329.23326 23526.14 23526.14 -2885.2915 -2885.2915 102000 -8389.342 -8389.342 -8477.2218 -8477.2218 340.10409 340.10409 23517.292 23517.292 -1698.2172 -1698.2172 Loop time of 115.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.951 hours/ns, 8.694 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.89 | 114.89 | 114.89 | 0.0 | 99.88 Neigh | 0 | 0.0 | 0.00 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18697 | 0.18697 | 0.18697 | 0.0 | 0.16 Other | | 0.0108 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40180110918, Press = 0.514744176991016 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8425.104 -8425.104 -8494.3681 -8494.3681 268.05933 268.05933 23510.944 23510.944 -2040.9331 -2040.9331 103000 -8422.5777 -8422.5777 -8493.0477 -8493.0477 272.72599 272.72599 23391.559 23391.559 7281.4597 7281.4597 Loop time of 124.509 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.586 hours/ns, 8.032 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.29 | 124.29 | 124.29 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019667 | 0.019667 | 0.019667 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.15 Other | | 0.01054 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398550627053, Press = 0.262978498065478 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8422.5777 -8422.5777 -8493.0477 -8493.0477 272.72599 272.72599 23391.559 23391.559 7281.4597 7281.4597 104000 -8420.3217 -8420.3217 -8492.8733 -8492.8733 280.78248 280.78248 23505.661 23505.661 -1768.8007 -1768.8007 Loop time of 116.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.744 ns/day, 32.247 hours/ns, 8.614 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.85 | 115.85 | 115.85 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18795 | 0.18795 | 0.18795 | 0.0 | 0.16 Other | | 0.01068 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382702882214, Press = 0.129567476295781 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8420.3217 -8420.3217 -8492.8733 -8492.8733 280.78248 280.78248 23505.661 23505.661 -1768.8007 -1768.8007 105000 -8421.8556 -8421.8556 -8496.1817 -8496.1817 287.64964 287.64964 23485.375 23485.375 93.960786 93.960786 Loop time of 100.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.860 ns/day, 27.920 hours/ns, 9.949 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.35 | 100.35 | 100.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019642 | 0.019642 | 0.019642 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.13 Other | | 0.01075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395027463631, Press = 1.08215318640085 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8421.8556 -8421.8556 -8496.1817 -8496.1817 287.64964 287.64964 23485.375 23485.375 93.960786 93.960786 106000 -8421.936 -8421.936 -8493.2909 -8493.2909 276.15074 276.15074 23469.054 23469.054 1282.9201 1282.9201 Loop time of 106.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.518 hours/ns, 9.410 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.04 | 106.04 | 106.04 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040108 | 0.040108 | 0.040108 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17216 | 0.17216 | 0.17216 | 0.0 | 0.16 Other | | 0.01062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404823358201, Press = 0.2079935380465 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8421.936 -8421.936 -8493.2909 -8493.2909 276.15074 276.15074 23469.054 23469.054 1282.9201 1282.9201 107000 -8424.0493 -8424.0493 -8494.0863 -8494.0863 271.05023 271.05023 23487.682 23487.682 -380.43262 -380.43262 Loop time of 108.087 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.024 hours/ns, 9.252 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.89 | 107.89 | 107.89 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019776 | 0.019776 | 0.019776 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.12 Other | | 0.0508 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407828549609, Press = 0.0438650563213012 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8424.0493 -8424.0493 -8494.0863 -8494.0863 271.05023 271.05023 23487.682 23487.682 -380.43262 -380.43262 108000 -8421.0713 -8421.0713 -8492.7378 -8492.7378 277.35686 277.35686 23482.032 23482.032 36.939256 36.939256 Loop time of 114.603 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.834 hours/ns, 8.726 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029944 | 0.029944 | 0.029944 | 0.0 | 0.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08876 | 0.08876 | 0.08876 | 0.0 | 0.08 Other | | 0.0508 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407574408337, Press = 0.995027750525926 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8421.0713 -8421.0713 -8492.7378 -8492.7378 277.35686 277.35686 23482.032 23482.032 36.939256 36.939256 109000 -8424.4705 -8424.4705 -8494.1804 -8494.1804 269.78472 269.78472 23427.409 23427.409 4099.4001 4099.4001 Loop time of 104.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.144 hours/ns, 9.531 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.64 | 104.64 | 104.64 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20963 | 0.20963 | 0.20963 | 0.0 | 0.20 Other | | 0.03065 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401832661702, Press = 0.253937388199966 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8424.4705 -8424.4705 -8494.1804 -8494.1804 269.78472 269.78472 23427.409 23427.409 4099.4001 4099.4001 110000 -8421.3489 -8421.3489 -8492.5322 -8492.5322 275.48675 275.48675 23519.373 23519.373 -3336.0871 -3336.0871 Loop time of 103.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.753 hours/ns, 9.661 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.31 | 103.31 | 103.31 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019647 | 0.019647 | 0.019647 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17019 | 0.17019 | 0.17019 | 0.0 | 0.16 Other | | 0.01072 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395688176609, Press = 0.00748972544229716 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8421.3489 -8421.3489 -8492.5322 -8492.5322 275.48675 275.48675 23519.373 23519.373 -3336.0871 -3336.0871 111000 -8423.1157 -8423.1157 -8492.1913 -8492.1913 267.32949 267.32949 23479.774 23479.774 439.21256 439.21256 Loop time of 99.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.512 hours/ns, 10.097 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.902 | 98.902 | 98.902 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.11 Other | | 0.01062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369112123745, Press = 0.907865495539292 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8423.1157 -8423.1157 -8492.1913 -8492.1913 267.32949 267.32949 23479.774 23479.774 439.21256 439.21256 112000 -8422.2183 -8422.2183 -8492.9805 -8492.9805 273.85735 273.85735 23474.434 23474.434 859.64027 859.64027 Loop time of 99.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.588 hours/ns, 10.069 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.137 | 99.137 | 99.137 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019801 | 0.019801 | 0.019801 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.13 Other | | 0.03097 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365957330316, Press = 0.425419527536743 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8422.2183 -8422.2183 -8492.9805 -8492.9805 273.85735 273.85735 23474.434 23474.434 859.64027 859.64027 113000 -8418.626 -8418.626 -8491.1056 -8491.1056 280.50329 280.50329 23505.618 23505.618 -1716.4345 -1716.4345 Loop time of 97.5299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.092 hours/ns, 10.253 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.329 | 97.329 | 97.329 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019478 | 0.019478 | 0.019478 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17058 | 0.17058 | 0.17058 | 0.0 | 0.17 Other | | 0.01055 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363179260972, Press = 0.349975670215321 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8418.626 -8418.626 -8491.1056 -8491.1056 280.50329 280.50329 23505.618 23505.618 -1716.4345 -1716.4345 114000 -8422.8906 -8422.8906 -8492.7004 -8492.7004 270.17141 270.17141 23463.211 23463.211 1466.753 1466.753 Loop time of 95.9242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.646 hours/ns, 10.425 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.784 | 95.784 | 95.784 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10997 | 0.10997 | 0.10997 | 0.0 | 0.11 Other | | 0.01066 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372387449272, Press = 0.704373274618074 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8422.8906 -8422.8906 -8492.7004 -8492.7004 270.17141 270.17141 23463.211 23463.211 1466.753 1466.753 115000 -8418.4542 -8418.4542 -8491.6461 -8491.6461 283.2602 283.2602 23477.914 23477.914 471.17501 471.17501 Loop time of 126.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.686 ns/day, 35.010 hours/ns, 7.934 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.76 | 125.76 | 125.76 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039737 | 0.039737 | 0.039737 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20827 | 0.20827 | 0.20827 | 0.0 | 0.17 Other | | 0.03067 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392192479494, Press = -0.113881611238 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8418.4542 -8418.4542 -8491.6461 -8491.6461 283.2602 283.2602 23477.914 23477.914 471.17501 471.17501 116000 -8422.0355 -8422.0355 -8492.5702 -8492.5702 272.97636 272.97636 23526.269 23526.269 -3549.6134 -3549.6134 Loop time of 115.241 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.011 hours/ns, 8.677 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.02 | 115.02 | 115.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039776 | 0.039776 | 0.039776 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16854 | 0.16854 | 0.16854 | 0.0 | 0.15 Other | | 0.01062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395404410289, Press = 0.598715387089544 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8422.0355 -8422.0355 -8492.5702 -8492.5702 272.97636 272.97636 23526.269 23526.269 -3549.6134 -3549.6134 117000 -8422.4232 -8422.4232 -8491.8273 -8491.8273 268.60128 268.60128 23462.557 23462.557 1274.2449 1274.2449 Loop time of 103.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.737 hours/ns, 9.666 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.19 | 103.19 | 103.19 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18907 | 0.18907 | 0.18907 | 0.0 | 0.18 Other | | 0.05069 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417560211455, Press = 0.610484800001798 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8422.4232 -8422.4232 -8491.8273 -8491.8273 268.60128 268.60128 23462.557 23462.557 1274.2449 1274.2449 118000 -8421.2461 -8421.2461 -8492.0494 -8492.0494 274.01609 274.01609 23474.208 23474.208 404.81621 404.81621 Loop time of 92.0619 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.573 hours/ns, 10.862 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.922 | 91.922 | 91.922 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019508 | 0.019508 | 0.019508 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.12 Other | | 0.01062 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410245956706, Press = 0.196400986421977 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8421.2461 -8421.2461 -8492.0494 -8492.0494 274.01609 274.01609 23474.208 23474.208 404.81621 404.81621 119000 -8423.3887 -8423.3887 -8490.4609 -8490.4609 259.57642 259.57642 23516.25 23516.25 -2947.08 -2947.08 Loop time of 82.6072 on 1 procs for 1000 steps with 2000 atoms Performance: 1.046 ns/day, 22.946 hours/ns, 12.105 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.488 | 82.488 | 82.488 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.089448 | 0.089448 | 0.089448 | 0.0 | 0.11 Other | | 0.01057 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38477035184, Press = -0.237885780438925 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8423.3887 -8423.3887 -8490.4609 -8490.4609 259.57642 259.57642 23516.25 23516.25 -2947.08 -2947.08 120000 -8422.8146 -8422.8146 -8493.0711 -8493.0711 271.89985 271.89985 23501.075 23501.075 -1564.7939 -1564.7939 Loop time of 85.2426 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.679 hours/ns, 11.731 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.043 | 85.043 | 85.043 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039528 | 0.039528 | 0.039528 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.18 Other | | 0.01065 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371948197227, Press = 0.549944206418799 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8422.8146 -8422.8146 -8493.0711 -8493.0711 271.89985 271.89985 23501.075 23501.075 -1564.7939 -1564.7939 121000 -8420.2954 -8420.2954 -8492.2595 -8492.2595 278.50852 278.50852 23453.137 23453.137 2501.5399 2501.5399 Loop time of 129.45 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.958 hours/ns, 7.725 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.29 | 129.29 | 129.29 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.10 Other | | 0.01075 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372486455803, Press = 0.460090129262177 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8420.2954 -8420.2954 -8492.2595 -8492.2595 278.50852 278.50852 23453.137 23453.137 2501.5399 2501.5399 122000 -8422.3248 -8422.3248 -8493.2538 -8493.2538 274.50275 274.50275 23519.419 23519.419 -2536.331 -2536.331 Loop time of 128.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.748 hours/ns, 7.770 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.53 | 128.53 | 128.53 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040556 | 0.040556 | 0.040556 | 0.0 | 0.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.08 Other | | 0.01063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385271452952, Press = -0.29164912791988 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8422.3248 -8422.3248 -8493.2538 -8493.2538 274.50275 274.50275 23519.419 23519.419 -2536.331 -2536.331 123000 -8422.326 -8422.326 -8492.1481 -8492.1481 270.21864 270.21864 23461.881 23461.881 1579.0404 1579.0404 Loop time of 121.989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.708 ns/day, 33.886 hours/ns, 8.197 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.74 | 121.74 | 121.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029891 | 0.029891 | 0.029891 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2065 | 0.2065 | 0.2065 | 0.0 | 0.17 Other | | 0.01063 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392685379603, Press = 0.669566773408747 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8422.326 -8422.326 -8492.1481 -8492.1481 270.21864 270.21864 23461.881 23461.881 1579.0404 1579.0404 124000 -8421.5574 -8421.5574 -8491.4597 -8491.4597 270.5288 270.5288 23488.998 23488.998 -555.49683 -555.49683 Loop time of 101.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.156 hours/ns, 9.866 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.08 | 101.08 | 101.08 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079637 | 0.079637 | 0.079637 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18865 | 0.18865 | 0.18865 | 0.0 | 0.19 Other | | 0.01067 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.388369153834, Press = 0.134264265272343 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8421.5574 -8421.5574 -8491.4597 -8491.4597 270.5288 270.5288 23488.998 23488.998 -555.49683 -555.49683 125000 -8423.1498 -8423.1498 -8494.7904 -8494.7904 277.25642 277.25642 23484.013 23484.013 -251.86796 -251.86796 Loop time of 126.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.683 ns/day, 35.122 hours/ns, 7.909 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.16 | 126.16 | 126.16 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089724 | 0.089724 | 0.089724 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 0.13 Other | | 0.02056 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37692357501, Press = 0.606199978819067 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8423.1498 -8423.1498 -8494.7904 -8494.7904 277.25642 277.25642 23484.013 23484.013 -251.86796 -251.86796 126000 -8420.1229 -8420.1229 -8492.5261 -8492.5261 280.20771 280.20771 23488.314 23488.314 -584.68163 -584.68163 Loop time of 115.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.105 hours/ns, 8.652 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.4 | 115.4 | 115.4 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020184 | 0.020184 | 0.020184 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12633 | 0.12633 | 0.12633 | 0.0 | 0.11 Other | | 0.02581 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357195179884, Press = -0.180423678071094 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8420.1229 -8420.1229 -8492.5261 -8492.5261 280.20771 280.20771 23488.314 23488.314 -584.68163 -584.68163 127000 -8424.7694 -8424.7694 -8493.1074 -8493.1074 264.47526 264.47526 23509.922 23509.922 -2496.8027 -2496.8027 Loop time of 100.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.924 hours/ns, 9.948 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.33 | 100.33 | 100.33 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.13 Other | | 0.01061 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348257371147, Press = 0.964910340380586 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.081 | 4.081 | 4.081 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8424.7694 -8424.7694 -8493.1074 -8493.1074 264.47526 264.47526 23509.922 23509.922 -2496.8027 -2496.8027 128000 -8420.157 -8420.157 -8491.0025 -8491.0025 274.17961 274.17961 23454.219 23454.219 2223.5304 2223.5304 Loop time of 121.857 on 1 procs for 1000 steps with 2000 atoms Performance: 0.709 ns/day, 33.849 hours/ns, 8.206 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.62 | 121.62 | 121.62 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050073 | 0.050073 | 0.050073 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.13 Other | | 0.03098 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 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: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 23483.112185709 LAMMPS calculation completed