# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.427487522363663*${_u_distance} variable latticeconst_converted equal 4.427487522363663*1 lattice bcc ${latticeconst_converted} lattice bcc 4.42748752236366 Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000493765 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 pair_coeff * * Na #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 86790.4695107517 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 86790.4695107517*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 86790.4695107517 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1914.8038 -1914.8038 -2000.8867 -2000.8867 333.15 333.15 86790.47 86790.47 1059.4103 1059.4103 1000 -1813.8322 -1813.8322 -1904.5393 -1904.5393 351.04581 351.04581 91048.043 91048.043 117.93311 117.93311 Loop time of 38.2728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.257 ns/day, 10.631 hours/ns, 26.128 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.426 | 37.426 | 37.426 | 0.0 | 97.79 Neigh | 0.58778 | 0.58778 | 0.58778 | 0.0 | 1.54 Comm | 0.075024 | 0.075024 | 0.075024 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.44 Other | | 0.01752 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8626 ave 8626 max 8626 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: 782850 ave 782850 max 782850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782850 Ave neighs/atom = 391.425 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1813.8322 -1813.8322 -1904.5393 -1904.5393 351.04581 351.04581 91048.043 91048.043 117.93311 117.93311 2000 -1823.2798 -1823.2798 -1910.0245 -1910.0245 335.71093 335.71093 90632.589 90632.589 191.78799 191.78799 Loop time of 43.3333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.256 | 42.256 | 42.256 | 0.0 | 97.51 Neigh | 0.70008 | 0.70008 | 0.70008 | 0.0 | 1.62 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.26 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.22189 | 0.22189 | 0.22189 | 0.0 | 0.51 Other | | 0.04302 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787426 ave 787426 max 787426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787426 Ave neighs/atom = 393.713 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1823.2798 -1823.2798 -1910.0245 -1910.0245 335.71093 335.71093 90632.589 90632.589 191.78799 191.78799 3000 -1821.5467 -1821.5467 -1908.0093 -1908.0093 334.61921 334.61921 90899.814 90899.814 90.541538 90.541538 Loop time of 33.1832 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.218 hours/ns, 30.136 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.385 | 32.385 | 32.385 | 0.0 | 97.59 Neigh | 0.53458 | 0.53458 | 0.53458 | 0.0 | 1.61 Comm | 0.089054 | 0.089054 | 0.089054 | 0.0 | 0.27 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.47 Other | | 0.01712 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8617 ave 8617 max 8617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784894 ave 784894 max 784894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784894 Ave neighs/atom = 392.447 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1821.5467 -1821.5467 -1908.0093 -1908.0093 334.61921 334.61921 90899.814 90899.814 90.541538 90.541538 4000 -1820.7685 -1820.7685 -1907.7367 -1907.7367 336.57576 336.57576 91033.318 91033.318 22.905557 22.905557 Loop time of 35.3046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.447 ns/day, 9.807 hours/ns, 28.325 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.492 | 34.492 | 34.492 | 0.0 | 97.70 Neigh | 0.54715 | 0.54715 | 0.54715 | 0.0 | 1.55 Comm | 0.088576 | 0.088576 | 0.088576 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.45 Other | | 0.01733 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8618 ave 8618 max 8618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 782540 ave 782540 max 782540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782540 Ave neighs/atom = 391.27 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1820.7685 -1820.7685 -1907.7367 -1907.7367 336.57576 336.57576 91033.318 91033.318 22.905557 22.905557 5000 -1822.1445 -1822.1445 -1907.4141 -1907.4141 330.00224 330.00224 90907.893 90907.893 81.74302 81.74302 Loop time of 35.432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.438 ns/day, 9.842 hours/ns, 28.223 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.647 | 34.647 | 34.647 | 0.0 | 97.78 Neigh | 0.49773 | 0.49773 | 0.49773 | 0.0 | 1.40 Comm | 0.1061 | 0.1061 | 0.1061 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16374 | 0.16374 | 0.16374 | 0.0 | 0.46 Other | | 0.01768 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784172 ave 784172 max 784172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784172 Ave neighs/atom = 392.086 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.8500937639, Press = -5.76832052781659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1822.1445 -1822.1445 -1907.4141 -1907.4141 330.00224 330.00224 90907.893 90907.893 81.74302 81.74302 6000 -1815.3457 -1815.3457 -1903.9993 -1903.9993 343.09861 343.09861 91295.332 91295.332 -28.278787 -28.278787 Loop time of 36.3569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.376 ns/day, 10.099 hours/ns, 27.505 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.596 | 35.596 | 35.596 | 0.0 | 97.91 Neigh | 0.49488 | 0.49488 | 0.49488 | 0.0 | 1.36 Comm | 0.089748 | 0.089748 | 0.089748 | 0.0 | 0.25 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14581 | 0.14581 | 0.14581 | 0.0 | 0.40 Other | | 0.03076 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8640 ave 8640 max 8640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 778324 ave 778324 max 778324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778324 Ave neighs/atom = 389.162 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.975431103791, Press = -14.1317805679616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1815.3457 -1815.3457 -1903.9993 -1903.9993 343.09861 343.09861 91295.332 91295.332 -28.278787 -28.278787 7000 -1820.1779 -1820.1779 -1905.3449 -1905.3449 329.60522 329.60522 91515.747 91515.747 -211.9756 -211.9756 Loop time of 35.1805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.456 ns/day, 9.772 hours/ns, 28.425 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.362 | 34.362 | 34.362 | 0.0 | 97.67 Neigh | 0.57663 | 0.57663 | 0.57663 | 0.0 | 1.64 Comm | 0.075824 | 0.075824 | 0.075824 | 0.0 | 0.22 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 0.42 Other | | 0.01723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8630 ave 8630 max 8630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 775574 ave 775574 max 775574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775574 Ave neighs/atom = 387.787 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.546958171278, Press = -9.35402885617987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1820.1779 -1820.1779 -1905.3449 -1905.3449 329.60522 329.60522 91515.747 91515.747 -211.9756 -211.9756 8000 -1822.3793 -1822.3793 -1907.5669 -1907.5669 329.68494 329.68494 91609.509 91609.509 -297.35893 -297.35893 Loop time of 35.0933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.496 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.308 | 34.308 | 34.308 | 0.0 | 97.76 Neigh | 0.56138 | 0.56138 | 0.56138 | 0.0 | 1.60 Comm | 0.076322 | 0.076322 | 0.076322 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.37 Other | | 0.01736 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8623 ave 8623 max 8623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 777802 ave 777802 max 777802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777802 Ave neighs/atom = 388.901 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.136608609546, Press = 2.17602804745539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1822.3793 -1822.3793 -1907.5669 -1907.5669 329.68494 329.68494 91609.509 91609.509 -297.35893 -297.35893 9000 -1822.3883 -1822.3883 -1908.0173 -1908.0173 331.39307 331.39307 91163.005 91163.005 -68.095785 -68.095785 Loop time of 45.4324 on 1 procs for 1000 steps with 2000 atoms Performance: 1.902 ns/day, 12.620 hours/ns, 22.011 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.225 | 44.225 | 44.225 | 0.0 | 97.34 Neigh | 0.82399 | 0.82399 | 0.82399 | 0.0 | 1.81 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.29 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.21913 | 0.21913 | 0.21913 | 0.0 | 0.48 Other | | 0.03083 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784076 ave 784076 max 784076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784076 Ave neighs/atom = 392.038 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.920079402142, Press = 4.64255457221858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1822.3883 -1822.3883 -1908.0173 -1908.0173 331.39307 331.39307 91163.005 91163.005 -68.095785 -68.095785 10000 -1821.6512 -1821.6512 -1907.2455 -1907.2455 331.25884 331.25884 91191.487 91191.487 -70.241767 -70.241767 Loop time of 34.5709 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.603 hours/ns, 28.926 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.754 | 33.754 | 33.754 | 0.0 | 97.64 Neigh | 0.54492 | 0.54492 | 0.54492 | 0.0 | 1.58 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.29 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.44 Other | | 0.02011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8643 ave 8643 max 8643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 781516 ave 781516 max 781516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781516 Ave neighs/atom = 390.758 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.852153409575, Press = 0.993363356674612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1821.6512 -1821.6512 -1907.2455 -1907.2455 331.25884 331.25884 91191.487 91191.487 -70.241767 -70.241767 11000 -1823.9719 -1823.9719 -1908.5814 -1908.5814 327.44757 327.44757 91060.619 91060.619 -32.875065 -32.875065 Loop time of 37.0108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.334 ns/day, 10.281 hours/ns, 27.019 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.142 | 36.142 | 36.142 | 0.0 | 97.65 Neigh | 0.54565 | 0.54565 | 0.54565 | 0.0 | 1.47 Comm | 0.13378 | 0.13378 | 0.13378 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.42 Other | | 0.03536 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8660 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783176 ave 783176 max 783176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783176 Ave neighs/atom = 391.588 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.530462114174, Press = 1.65982222339994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1823.9719 -1823.9719 -1908.5814 -1908.5814 327.44757 327.44757 91060.619 91060.619 -32.875065 -32.875065 12000 -1822.9997 -1822.9997 -1909.5641 -1909.5641 335.01332 335.01332 90846.946 90846.946 94.337345 94.337345 Loop time of 38.14 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.594 hours/ns, 26.219 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.217 | 37.217 | 37.217 | 0.0 | 97.58 Neigh | 0.62739 | 0.62739 | 0.62739 | 0.0 | 1.64 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15527 | 0.15527 | 0.15527 | 0.0 | 0.41 Other | | 0.03067 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8655 ave 8655 max 8655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786530 ave 786530 max 786530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786530 Ave neighs/atom = 393.265 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.774773569416, Press = 2.8037122110096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1822.9997 -1822.9997 -1909.5641 -1909.5641 335.01332 335.01332 90846.946 90846.946 94.337345 94.337345 13000 -1819.6793 -1819.6793 -1905.1694 -1905.1694 330.85546 330.85546 90945.749 90945.749 99.236182 99.236182 Loop time of 34.259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.522 ns/day, 9.516 hours/ns, 29.189 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.449 | 33.449 | 33.449 | 0.0 | 97.63 Neigh | 0.50376 | 0.50376 | 0.50376 | 0.0 | 1.47 Comm | 0.10086 | 0.10086 | 0.10086 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18837 | 0.18837 | 0.18837 | 0.0 | 0.55 Other | | 0.01728 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8677 ave 8677 max 8677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785668 ave 785668 max 785668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785668 Ave neighs/atom = 392.834 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.767546857638, Press = 2.26900826507603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1819.6793 -1819.6793 -1905.1694 -1905.1694 330.85546 330.85546 90945.749 90945.749 99.236182 99.236182 14000 -1819.2151 -1819.2151 -1906.252 -1906.252 336.84206 336.84206 90813.675 90813.675 155.60029 155.60029 Loop time of 34.8134 on 1 procs for 1000 steps with 2000 atoms Performance: 2.482 ns/day, 9.670 hours/ns, 28.725 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.883 | 33.883 | 33.883 | 0.0 | 97.33 Neigh | 0.60863 | 0.60863 | 0.60863 | 0.0 | 1.75 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17644 | 0.17644 | 0.17644 | 0.0 | 0.51 Other | | 0.01773 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8669 ave 8669 max 8669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786156 ave 786156 max 786156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786156 Ave neighs/atom = 393.078 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.897300164041, Press = 1.53513551850823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1819.2151 -1819.2151 -1906.252 -1906.252 336.84206 336.84206 90813.675 90813.675 155.60029 155.60029 15000 -1818.5767 -1818.5767 -1907.255 -1907.255 343.19447 343.19447 90653.642 90653.642 268.56056 268.56056 Loop time of 39.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.184 ns/day, 10.987 hours/ns, 25.282 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.485 | 38.485 | 38.485 | 0.0 | 97.30 Neigh | 0.76659 | 0.76659 | 0.76659 | 0.0 | 1.94 Comm | 0.088476 | 0.088476 | 0.088476 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19714 | 0.19714 | 0.19714 | 0.0 | 0.50 Other | | 0.01736 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8648 ave 8648 max 8648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784600 ave 784600 max 784600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784600 Ave neighs/atom = 392.3 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.722861139036, Press = -0.0786894739402872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1818.5767 -1818.5767 -1907.255 -1907.255 343.19447 343.19447 90653.642 90653.642 268.56056 268.56056 16000 -1821.3182 -1821.3182 -1905.9226 -1905.9226 327.42757 327.42757 90439.338 90439.338 347.7395 347.7395 Loop time of 35.4539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.206 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.563 | 34.563 | 34.563 | 0.0 | 97.49 Neigh | 0.61501 | 0.61501 | 0.61501 | 0.0 | 1.73 Comm | 0.10382 | 0.10382 | 0.10382 | 0.0 | 0.29 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.14192 | 0.14192 | 0.14192 | 0.0 | 0.40 Other | | 0.03048 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8672 ave 8672 max 8672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787544 ave 787544 max 787544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787544 Ave neighs/atom = 393.772 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.603588318858, Press = -0.198792841285593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1821.3182 -1821.3182 -1905.9226 -1905.9226 327.42757 327.42757 90439.338 90439.338 347.7395 347.7395 17000 -1826.3964 -1826.3964 -1908.7836 -1908.7836 318.84684 318.84684 90697.581 90697.581 135.93112 135.93112 Loop time of 43.4722 on 1 procs for 1000 steps with 2000 atoms Performance: 1.987 ns/day, 12.076 hours/ns, 23.003 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.282 | 42.282 | 42.282 | 0.0 | 97.26 Neigh | 0.80928 | 0.80928 | 0.80928 | 0.0 | 1.86 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18745 | 0.18745 | 0.18745 | 0.0 | 0.43 Other | | 0.04326 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8658 ave 8658 max 8658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784116 ave 784116 max 784116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784116 Ave neighs/atom = 392.058 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.633481626531, Press = -0.985873552793826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1826.3964 -1826.3964 -1908.7836 -1908.7836 318.84684 318.84684 90697.581 90697.581 135.93112 135.93112 18000 -1820.8767 -1820.8767 -1907.2162 -1907.2162 334.14311 334.14311 91170.784 91170.784 -39.0609 -39.0609 Loop time of 34.9906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.469 ns/day, 9.720 hours/ns, 28.579 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.124 | 34.124 | 34.124 | 0.0 | 97.52 Neigh | 0.54483 | 0.54483 | 0.54483 | 0.0 | 1.56 Comm | 0.098434 | 0.098434 | 0.098434 | 0.0 | 0.28 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.20608 | 0.20608 | 0.20608 | 0.0 | 0.59 Other | | 0.01726 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8623 ave 8623 max 8623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 781354 ave 781354 max 781354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781354 Ave neighs/atom = 390.677 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453368628533, Press = -0.0318892196973918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1820.8767 -1820.8767 -1907.2162 -1907.2162 334.14311 334.14311 91170.784 91170.784 -39.0609 -39.0609 19000 -1823.9334 -1823.9334 -1909.5454 -1909.5454 331.32722 331.32722 91104.219 91104.219 -49.521611 -49.521611 Loop time of 34.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.453 hours/ns, 29.386 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.214 | 33.214 | 33.214 | 0.0 | 97.60 Neigh | 0.4881 | 0.4881 | 0.4881 | 0.0 | 1.43 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.39 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17611 | 0.17611 | 0.17611 | 0.0 | 0.52 Other | | 0.01746 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 779914 ave 779914 max 779914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779914 Ave neighs/atom = 389.957 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.429443157586, Press = -0.682318166938255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1823.9334 -1823.9334 -1909.5454 -1909.5454 331.32722 331.32722 91104.219 91104.219 -49.521611 -49.521611 20000 -1819.1404 -1819.1404 -1906.4888 -1906.4888 338.0476 338.0476 91421.928 91421.928 -150.46479 -150.46479 Loop time of 34.9296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.474 ns/day, 9.703 hours/ns, 28.629 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.071 | 34.071 | 34.071 | 0.0 | 97.54 Neigh | 0.53768 | 0.53768 | 0.53768 | 0.0 | 1.54 Comm | 0.094466 | 0.094466 | 0.094466 | 0.0 | 0.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.20895 | 0.20895 | 0.20895 | 0.0 | 0.60 Other | | 0.01777 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8638 ave 8638 max 8638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 779320 ave 779320 max 779320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779320 Ave neighs/atom = 389.66 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391712818314, Press = 0.318400398547414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1819.1404 -1819.1404 -1906.4888 -1906.4888 338.0476 338.0476 91421.928 91421.928 -150.46479 -150.46479 21000 -1824.038 -1824.038 -1908.8716 -1908.8716 328.31496 328.31496 91236.574 91236.574 -124.35417 -124.35417 Loop time of 35.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.440 ns/day, 9.836 hours/ns, 28.240 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.559 | 34.559 | 34.559 | 0.0 | 97.60 Neigh | 0.6076 | 0.6076 | 0.6076 | 0.0 | 1.72 Comm | 0.091268 | 0.091268 | 0.091268 | 0.0 | 0.26 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13535 | 0.13535 | 0.13535 | 0.0 | 0.38 Other | | 0.01724 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8652 ave 8652 max 8652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 781940 ave 781940 max 781940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781940 Ave neighs/atom = 390.97 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.319761203453, Press = 0.376658376521645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1824.038 -1824.038 -1908.8716 -1908.8716 328.31496 328.31496 91236.574 91236.574 -124.35417 -124.35417 22000 -1815.6963 -1815.6963 -1902.6392 -1902.6392 336.4781 336.4781 91845.029 91845.029 -310.19204 -310.19204 Loop time of 36.8191 on 1 procs for 1000 steps with 2000 atoms Performance: 2.347 ns/day, 10.228 hours/ns, 27.160 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.799 | 35.799 | 35.799 | 0.0 | 97.23 Neigh | 0.72687 | 0.72687 | 0.72687 | 0.0 | 1.97 Comm | 0.10295 | 0.10295 | 0.10295 | 0.0 | 0.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16922 | 0.16922 | 0.16922 | 0.0 | 0.46 Other | | 0.02111 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8602 ave 8602 max 8602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 776016 ave 776016 max 776016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776016 Ave neighs/atom = 388.008 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.212582876845, Press = 0.58141834986149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1815.6963 -1815.6963 -1902.6392 -1902.6392 336.4781 336.4781 91845.029 91845.029 -310.19204 -310.19204 23000 -1821.9995 -1821.9995 -1907.5651 -1907.5651 331.14758 331.14758 91267.29 91267.29 -118.17536 -118.17536 Loop time of 37.1415 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.924 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.225 | 36.225 | 36.225 | 0.0 | 97.53 Neigh | 0.62639 | 0.62639 | 0.62639 | 0.0 | 1.69 Comm | 0.096621 | 0.096621 | 0.096621 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17542 | 0.17542 | 0.17542 | 0.0 | 0.47 Other | | 0.01785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8679 ave 8679 max 8679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783604 ave 783604 max 783604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783604 Ave neighs/atom = 391.802 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375758886177, Press = 0.999526444894618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1821.9995 -1821.9995 -1907.5651 -1907.5651 331.14758 331.14758 91267.29 91267.29 -118.17536 -118.17536 24000 -1822.9206 -1822.9206 -1909.3382 -1909.3382 334.44504 334.44504 91207.733 91207.733 -107.2608 -107.2608 Loop time of 33.8362 on 1 procs for 1000 steps with 2000 atoms Performance: 2.553 ns/day, 9.399 hours/ns, 29.554 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.994 | 32.994 | 32.994 | 0.0 | 97.51 Neigh | 0.60061 | 0.60061 | 0.60061 | 0.0 | 1.78 Comm | 0.089361 | 0.089361 | 0.089361 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13482 | 0.13482 | 0.13482 | 0.0 | 0.40 Other | | 0.01757 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8629 ave 8629 max 8629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 782956 ave 782956 max 782956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782956 Ave neighs/atom = 391.478 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.352977620371, Press = 0.748660022054693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1822.9206 -1822.9206 -1909.3382 -1909.3382 334.44504 334.44504 91207.733 91207.733 -107.2608 -107.2608 25000 -1818.8852 -1818.8852 -1905.9107 -1905.9107 336.79746 336.79746 91451.649 91451.649 -176.39878 -176.39878 Loop time of 32.9014 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.394 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.162 | 32.162 | 32.162 | 0.0 | 97.75 Neigh | 0.48355 | 0.48355 | 0.48355 | 0.0 | 1.47 Comm | 0.088572 | 0.088572 | 0.088572 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.46 Other | | 0.01735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8625 ave 8625 max 8625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 780878 ave 780878 max 780878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780878 Ave neighs/atom = 390.439 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.143805968814, Press = 0.390296370443535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1818.8852 -1818.8852 -1905.9107 -1905.9107 336.79746 336.79746 91451.649 91451.649 -176.39878 -176.39878 26000 -1821.9155 -1821.9155 -1908.4261 -1908.4261 334.80517 334.80517 90986.645 90986.645 22.342685 22.342685 Loop time of 35.2829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.342 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.377 | 34.377 | 34.377 | 0.0 | 97.43 Neigh | 0.57933 | 0.57933 | 0.57933 | 0.0 | 1.64 Comm | 0.12797 | 0.12797 | 0.12797 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.52 Other | | 0.01723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8656 ave 8656 max 8656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784592 ave 784592 max 784592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784592 Ave neighs/atom = 392.296 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.163358879602, Press = 1.02425747529239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1821.9155 -1821.9155 -1908.4261 -1908.4261 334.80517 334.80517 90986.645 90986.645 22.342685 22.342685 27000 -1821.5011 -1821.5011 -1906.0904 -1906.0904 327.36962 327.36962 90926.745 90926.745 79.936977 79.936977 Loop time of 32.6575 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.072 hours/ns, 30.621 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.805 | 31.805 | 31.805 | 0.0 | 97.39 Neigh | 0.57489 | 0.57489 | 0.57489 | 0.0 | 1.76 Comm | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14111 | 0.14111 | 0.14111 | 0.0 | 0.43 Other | | 0.0174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8626 ave 8626 max 8626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784614 ave 784614 max 784614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784614 Ave neighs/atom = 392.307 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243576028046, Press = 0.434639509164518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1821.5011 -1821.5011 -1906.0904 -1906.0904 327.36962 327.36962 90926.745 90926.745 79.936977 79.936977 28000 -1822.0403 -1822.0403 -1908.8019 -1908.8019 335.7766 335.7766 90558.987 90558.987 257.06245 257.06245 Loop time of 31.3195 on 1 procs for 1000 steps with 2000 atoms Performance: 2.759 ns/day, 8.700 hours/ns, 31.929 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.605 | 30.605 | 30.605 | 0.0 | 97.72 Neigh | 0.44726 | 0.44726 | 0.44726 | 0.0 | 1.43 Comm | 0.075317 | 0.075317 | 0.075317 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16154 | 0.16154 | 0.16154 | 0.0 | 0.52 Other | | 0.0306 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788460 ave 788460 max 788460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788460 Ave neighs/atom = 394.23 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.287460278427, Press = 0.681290640947777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1822.0403 -1822.0403 -1908.8019 -1908.8019 335.7766 335.7766 90558.987 90558.987 257.06245 257.06245 29000 -1816.1537 -1816.1537 -1903.9392 -1903.9392 339.73903 339.73903 90669.104 90669.104 298.85631 298.85631 Loop time of 34.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.833 | 33.833 | 33.833 | 0.0 | 97.43 Neigh | 0.61029 | 0.61029 | 0.61029 | 0.0 | 1.76 Comm | 0.089609 | 0.089609 | 0.089609 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17387 | 0.17387 | 0.17387 | 0.0 | 0.50 Other | | 0.01777 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8645 ave 8645 max 8645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787004 ave 787004 max 787004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787004 Ave neighs/atom = 393.502 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.325615947342, Press = 0.480873575897443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1816.1537 -1816.1537 -1903.9392 -1903.9392 339.73903 339.73903 90669.104 90669.104 298.85631 298.85631 30000 -1825.6599 -1825.6599 -1909.5683 -1909.5683 324.73418 324.73418 90572.442 90572.442 198.90905 198.90905 Loop time of 28.6224 on 1 procs for 1000 steps with 2000 atoms Performance: 3.019 ns/day, 7.951 hours/ns, 34.938 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.941 | 27.941 | 27.941 | 0.0 | 97.62 Neigh | 0.46322 | 0.46322 | 0.46322 | 0.0 | 1.62 Comm | 0.07668 | 0.07668 | 0.07668 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.43 Other | | 0.01723 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787292 ave 787292 max 787292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787292 Ave neighs/atom = 393.646 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 91086.2516820844 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0