# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.373279646039009*${_u_distance} variable latticeconst_converted equal 4.373279646039009*1 lattice bcc ${latticeconst_converted} lattice bcc 4.37327964603901 Lattice spacing in x,y,z = 4.37328 4.37328 4.37328 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.7328 43.7328 43.7328) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.01053 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style eim pair_coeff * * Li Na K Rb Cs F Cl Br I ./SM_259779394709_000-files/b'ffield_KIM.eim' Na Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 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 83641.4872647877 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*1*${_u_distance}) variable V0_metal equal 83641.4872647877/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 83641.4872647877*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 83641.4872647877 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 9.4144 ghost atom cutoff = 9.4144 binsize = 4.7072, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2200.1957 -2200.1957 -2265.6074 -2265.6074 253.15 253.15 83641.487 83641.487 835.31933 835.31933 1000 -2133.11 -2133.11 -2196.3868 -2196.3868 244.88755 244.88755 84661.716 84661.716 514.02668 514.02668 Loop time of 9.39483 on 1 procs for 1000 steps with 2000 atoms Performance: 9.197 ns/day, 2.610 hours/ns, 106.441 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 | 9.1174 | 9.1174 | 9.1174 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043234 | 0.043234 | 0.043234 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20345 | 0.20345 | 0.20345 | 0.0 | 2.17 Other | | 0.03073 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64000 ave 64000 max 64000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64000 Ave neighs/atom = 32 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2133.11 -2133.11 -2196.3868 -2196.3868 244.88755 244.88755 84661.716 84661.716 514.02668 514.02668 2000 -2132.9109 -2132.9109 -2196.6368 -2196.6368 246.62562 246.62562 84728.463 84728.463 376.91593 376.91593 Loop time of 10.8134 on 1 procs for 1000 steps with 2000 atoms Performance: 7.990 ns/day, 3.004 hours/ns, 92.478 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.495 | 10.495 | 10.495 | 0.0 | 97.05 Neigh | 0.038747 | 0.038747 | 0.038747 | 0.0 | 0.36 Comm | 0.044996 | 0.044996 | 0.044996 | 0.0 | 0.42 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22417 | 0.22417 | 0.22417 | 0.0 | 2.07 Other | | 0.0106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69509 ave 69509 max 69509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69509 Ave neighs/atom = 34.7545 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2132.9109 -2132.9109 -2196.6368 -2196.6368 246.62562 246.62562 84728.463 84728.463 376.91593 376.91593 3000 -2134.1323 -2134.1323 -2200.6198 -2200.6198 257.31325 257.31325 84787.261 84787.261 127.91987 127.91987 Loop time of 10.8916 on 1 procs for 1000 steps with 2000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.814 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.593 | 10.593 | 10.593 | 0.0 | 97.26 Neigh | 0.038722 | 0.038722 | 0.038722 | 0.0 | 0.36 Comm | 0.044929 | 0.044929 | 0.044929 | 0.0 | 0.41 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20378 | 0.20378 | 0.20378 | 0.0 | 1.87 Other | | 0.01072 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69309 ave 69309 max 69309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69309 Ave neighs/atom = 34.6545 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2134.1323 -2134.1323 -2200.6198 -2200.6198 257.31325 257.31325 84787.261 84787.261 127.91987 127.91987 4000 -2133.0651 -2133.0651 -2196.3291 -2196.3291 244.83834 244.83834 84836.696 84836.696 125.20835 125.20835 Loop time of 10.8866 on 1 procs for 1000 steps with 2000 atoms Performance: 7.936 ns/day, 3.024 hours/ns, 91.856 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 98.36 Neigh | 0.058971 | 0.058971 | 0.058971 | 0.0 | 0.54 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.083841 | 0.083841 | 0.083841 | 0.0 | 0.77 Other | | 0.01064 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69064 ave 69064 max 69064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69064 Ave neighs/atom = 34.532 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2133.0651 -2133.0651 -2196.3291 -2196.3291 244.83834 244.83834 84836.696 84836.696 125.20835 125.20835 5000 -2133.2178 -2133.2178 -2200.4274 -2200.4274 260.10818 260.10818 84903.212 84903.212 -25.385131 -25.385131 Loop time of 10.257 on 1 procs for 1000 steps with 2000 atoms Performance: 8.424 ns/day, 2.849 hours/ns, 97.495 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.941 | 9.941 | 9.941 | 0.0 | 96.92 Neigh | 0.036373 | 0.036373 | 0.036373 | 0.0 | 0.35 Comm | 0.064728 | 0.064728 | 0.064728 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18412 | 0.18412 | 0.18412 | 0.0 | 1.80 Other | | 0.03073 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69092 ave 69092 max 69092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69092 Ave neighs/atom = 34.546 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.515841897208, Press = 137.631616354825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2133.2178 -2133.2178 -2200.4274 -2200.4274 260.10818 260.10818 84903.212 84903.212 -25.385131 -25.385131 6000 -2132.1526 -2132.1526 -2196.6297 -2196.6297 249.53294 249.53294 85003.584 85003.584 -221.00799 -221.00799 Loop time of 10.6136 on 1 procs for 1000 steps with 2000 atoms Performance: 8.140 ns/day, 2.948 hours/ns, 94.219 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 97.16 Neigh | 0.05898 | 0.05898 | 0.05898 | 0.0 | 0.56 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.99 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.127 | 0.127 | 0.127 | 0.0 | 1.20 Other | | 0.01066 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69505 ave 69505 max 69505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69505 Ave neighs/atom = 34.7525 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.037461712521, Press = 21.3808478728935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2132.1526 -2132.1526 -2196.6297 -2196.6297 249.53294 249.53294 85003.584 85003.584 -221.00799 -221.00799 7000 -2133.5004 -2133.5004 -2199.0015 -2199.0015 253.49601 253.49601 85030.178 85030.178 -286.66503 -286.66503 Loop time of 10.2696 on 1 procs for 1000 steps with 2000 atoms Performance: 8.413 ns/day, 2.853 hours/ns, 97.375 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9634 | 9.9634 | 9.9634 | 0.0 | 97.02 Neigh | 0.023655 | 0.023655 | 0.023655 | 0.0 | 0.23 Comm | 0.10522 | 0.10522 | 0.10522 | 0.0 | 1.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16676 | 0.16676 | 0.16676 | 0.0 | 1.62 Other | | 0.01052 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69057 ave 69057 max 69057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69057 Ave neighs/atom = 34.5285 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.747681453924, Press = 10.9467686465505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2133.5004 -2133.5004 -2199.0015 -2199.0015 253.49601 253.49601 85030.178 85030.178 -286.66503 -286.66503 8000 -2132.2303 -2132.2303 -2196.9934 -2196.9934 250.63988 250.63988 85023.927 85023.927 -243.35293 -243.35293 Loop time of 10.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.275 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 96.79 Neigh | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.36 Comm | 0.084969 | 0.084969 | 0.084969 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19735 | 0.19735 | 0.19735 | 0.0 | 1.80 Other | | 0.0307 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68977 ave 68977 max 68977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68977 Ave neighs/atom = 34.4885 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.264118577916, Press = 4.58374834003828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2132.2303 -2132.2303 -2196.9934 -2196.9934 250.63988 250.63988 85023.927 85023.927 -243.35293 -243.35293 9000 -2133.6911 -2133.6911 -2199.2877 -2199.2877 253.86561 253.86561 84971.758 84971.758 -176.64552 -176.64552 Loop time of 10.8107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.992 ns/day, 3.003 hours/ns, 92.501 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 96.69 Neigh | 0.05556 | 0.05556 | 0.05556 | 0.0 | 0.51 Comm | 0.084765 | 0.084765 | 0.084765 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.54 Other | | 0.05074 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69202 ave 69202 max 69202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69202 Ave neighs/atom = 34.601 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.509987548637, Press = 2.28769239040842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2133.6911 -2133.6911 -2199.2877 -2199.2877 253.86561 253.86561 84971.758 84971.758 -176.64552 -176.64552 10000 -2133.1573 -2133.1573 -2195.8557 -2195.8557 242.64955 242.64955 84983.376 84983.376 -129.44541 -129.44541 Loop time of 11.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.402 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 96.81 Neigh | 0.011551 | 0.011551 | 0.011551 | 0.0 | 0.10 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22562 | 0.22562 | 0.22562 | 0.0 | 2.04 Other | | 0.01093 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69026 ave 69026 max 69026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69026 Ave neighs/atom = 34.513 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.699380566389, Press = 1.51084870713992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2133.1573 -2133.1573 -2195.8557 -2195.8557 242.64955 242.64955 84983.376 84983.376 -129.44541 -129.44541 11000 -2132.4169 -2132.4169 -2198.507 -2198.507 255.77535 255.77535 84959.463 84959.463 -131.41786 -131.41786 Loop time of 10.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 8.105 ns/day, 2.961 hours/ns, 93.802 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 96.85 Neigh | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 0.04 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25635 | 0.25635 | 0.25635 | 0.0 | 2.40 Other | | 0.05078 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68907 ave 68907 max 68907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68907 Ave neighs/atom = 34.4535 Neighbor list builds = 2 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.663504957961, Press = 0.840664579908786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2132.4169 -2132.4169 -2198.507 -2198.507 255.77535 255.77535 84959.463 84959.463 -131.41786 -131.41786 12000 -2134.1882 -2134.1882 -2199.8151 -2199.8151 253.98266 253.98266 84958.187 84958.187 -187.47334 -187.47334 Loop time of 10.4242 on 1 procs for 1000 steps with 2000 atoms Performance: 8.288 ns/day, 2.896 hours/ns, 95.931 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 96.35 Neigh | 0.05857 | 0.05857 | 0.05857 | 0.0 | 0.56 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2666 | 0.2666 | 0.2666 | 0.0 | 2.56 Other | | 0.0105 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69052 ave 69052 max 69052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69052 Ave neighs/atom = 34.526 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.674482611534, Press = 0.435528103875863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2134.1882 -2134.1882 -2199.8151 -2199.8151 253.98266 253.98266 84958.187 84958.187 -187.47334 -187.47334 13000 -2133.2569 -2133.2569 -2198.2576 -2198.2576 251.5592 251.5592 85122.83 85122.83 -510.71646 -510.71646 Loop time of 10.6719 on 1 procs for 1000 steps with 2000 atoms Performance: 8.096 ns/day, 2.964 hours/ns, 93.704 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 97.39 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 0.17 Comm | 0.045565 | 0.045565 | 0.045565 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.55 Other | | 0.05053 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68899 ave 68899 max 68899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68899 Ave neighs/atom = 34.4495 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.854796422763, Press = 0.167831509606142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2133.2569 -2133.2569 -2198.2576 -2198.2576 251.5592 251.5592 85122.83 85122.83 -510.71646 -510.71646 14000 -2133.4138 -2133.4138 -2197.0164 -2197.0164 246.14868 246.14868 85163.723 85163.723 -540.13692 -540.13692 Loop time of 11.2592 on 1 procs for 1000 steps with 2000 atoms Performance: 7.674 ns/day, 3.128 hours/ns, 88.816 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 96.38 Neigh | 0.059706 | 0.059706 | 0.059706 | 0.0 | 0.53 Comm | 0.065154 | 0.065154 | 0.065154 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27187 | 0.27187 | 0.27187 | 0.0 | 2.41 Other | | 0.01068 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69417 ave 69417 max 69417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69417 Ave neighs/atom = 34.7085 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.845222430575, Press = 0.151774243306299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2133.4138 -2133.4138 -2197.0164 -2197.0164 246.14868 246.14868 85163.723 85163.723 -540.13692 -540.13692 15000 -2134.1743 -2134.1743 -2200.6109 -2200.6109 257.11669 257.11669 85057.584 85057.584 -425.24965 -425.24965 Loop time of 10.9418 on 1 procs for 1000 steps with 2000 atoms Performance: 7.896 ns/day, 3.039 hours/ns, 91.392 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 96.77 Neigh | 0.060779 | 0.060779 | 0.060779 | 0.0 | 0.56 Comm | 0.045102 | 0.045102 | 0.045102 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23695 | 0.23695 | 0.23695 | 0.0 | 2.17 Other | | 0.01049 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69054 ave 69054 max 69054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69054 Ave neighs/atom = 34.527 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.718462147343, Press = 0.373787926287507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2134.1743 -2134.1743 -2200.6109 -2200.6109 257.11669 257.11669 85057.584 85057.584 -425.24965 -425.24965 16000 -2133.8458 -2133.8458 -2199.8929 -2199.8929 255.60917 255.60917 84979.541 84979.541 -211.15962 -211.15962 Loop time of 10.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 8.010 ns/day, 2.996 hours/ns, 92.707 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 96.88 Neigh | 0.013615 | 0.013615 | 0.013615 | 0.0 | 0.13 Comm | 0.044768 | 0.044768 | 0.044768 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22702 | 0.22702 | 0.22702 | 0.0 | 2.10 Other | | 0.05068 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68947 ave 68947 max 68947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68947 Ave neighs/atom = 34.4735 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.768126237599, Press = 0.142476795838473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2133.8458 -2133.8458 -2199.8929 -2199.8929 255.60917 255.60917 84979.541 84979.541 -211.15962 -211.15962 17000 -2129.6969 -2129.6969 -2196.5033 -2196.5033 258.54734 258.54734 84980.914 84980.914 -107.25235 -107.25235 Loop time of 10.6741 on 1 procs for 1000 steps with 2000 atoms Performance: 8.094 ns/day, 2.965 hours/ns, 93.685 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 96.58 Neigh | 0.031938 | 0.031938 | 0.031938 | 0.0 | 0.30 Comm | 0.09487 | 0.09487 | 0.09487 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 2.13 Other | | 0.01065 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69368 ave 69368 max 69368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69368 Ave neighs/atom = 34.684 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.84236296537, Press = 0.38035674412464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2129.6969 -2129.6969 -2196.5033 -2196.5033 258.54734 258.54734 84980.914 84980.914 -107.25235 -107.25235 18000 -2133.2752 -2133.2752 -2198.5469 -2198.5469 252.60837 252.60837 84888.041 84888.041 -20.420432 -20.420432 Loop time of 10.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 8.098 ns/day, 2.964 hours/ns, 93.728 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.28 | 10.28 | 10.28 | 0.0 | 96.35 Neigh | 0.015906 | 0.015906 | 0.015906 | 0.0 | 0.15 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23754 | 0.23754 | 0.23754 | 0.0 | 2.23 Other | | 0.03078 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69080 ave 69080 max 69080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69080 Ave neighs/atom = 34.54 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.923192938317, Press = 0.23055339646862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2133.2752 -2133.2752 -2198.5469 -2198.5469 252.60837 252.60837 84888.041 84888.041 -20.420432 -20.420432 19000 -2131.5131 -2131.5131 -2198.9727 -2198.9727 261.07564 261.07564 84858.47 84858.47 77.170796 77.170796 Loop time of 11.0592 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.422 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.702 | 10.702 | 10.702 | 0.0 | 96.77 Neigh | 0.034053 | 0.034053 | 0.034053 | 0.0 | 0.31 Comm | 0.06474 | 0.06474 | 0.06474 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22797 | 0.22797 | 0.22797 | 0.0 | 2.06 Other | | 0.03065 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69214 ave 69214 max 69214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69214 Ave neighs/atom = 34.607 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.846730323134, Press = 0.235843700305037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2131.5131 -2131.5131 -2198.9727 -2198.9727 261.07564 261.07564 84858.47 84858.47 77.170796 77.170796 20000 -2130.1233 -2130.1233 -2197.3233 -2197.3233 260.071 260.071 84880.312 84880.312 99.214862 99.214862 Loop time of 10.8708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.948 ns/day, 3.020 hours/ns, 91.989 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.09 Neigh | 0.054745 | 0.054745 | 0.054745 | 0.0 | 0.50 Comm | 0.064859 | 0.064859 | 0.064859 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18643 | 0.18643 | 0.18643 | 0.0 | 1.71 Other | | 0.01069 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69199 ave 69199 max 69199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69199 Ave neighs/atom = 34.5995 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.838424932903, Press = 0.514664424989028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2130.1233 -2130.1233 -2197.3233 -2197.3233 260.071 260.071 84880.312 84880.312 99.214862 99.214862 21000 -2134.0099 -2134.0099 -2199.812 -2199.812 254.66121 254.66121 84811.246 84811.246 128.96623 128.96623 Loop time of 10.2393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.438 ns/day, 2.844 hours/ns, 97.663 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9937 | 9.9937 | 9.9937 | 0.0 | 97.60 Neigh | 0.061811 | 0.061811 | 0.061811 | 0.0 | 0.60 Comm | 0.045087 | 0.045087 | 0.045087 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.05 Other | | 0.031 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69132 ave 69132 max 69132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69132 Ave neighs/atom = 34.566 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.945698175131, Press = 0.676204102189699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2134.0099 -2134.0099 -2199.812 -2199.812 254.66121 254.66121 84811.246 84811.246 128.96623 128.96623 22000 -2131.4597 -2131.4597 -2199.1888 -2199.1888 262.11848 262.11848 84785.906 84785.906 217.81195 217.81195 Loop time of 11.0566 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.444 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.732 | 10.732 | 10.732 | 0.0 | 97.07 Neigh | 0.031464 | 0.031464 | 0.031464 | 0.0 | 0.28 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22745 | 0.22745 | 0.22745 | 0.0 | 2.06 Other | | 0.04067 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69484 ave 69484 max 69484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69484 Ave neighs/atom = 34.742 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.92902471025, Press = 0.878119280123682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2131.4597 -2131.4597 -2199.1888 -2199.1888 262.11848 262.11848 84785.906 84785.906 217.81195 217.81195 23000 -2130.8706 -2130.8706 -2197.6383 -2197.6383 258.39766 258.39766 84751.23 84751.23 303.27099 303.27099 Loop time of 10.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 8.267 ns/day, 2.903 hours/ns, 95.687 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 96.89 Neigh | 0.081969 | 0.081969 | 0.081969 | 0.0 | 0.78 Comm | 0.04499 | 0.04499 | 0.04499 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 1.60 Other | | 0.03059 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69513 ave 69513 max 69513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69513 Ave neighs/atom = 34.7565 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.860833317067, Press = 1.10211436650808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2130.8706 -2130.8706 -2197.6383 -2197.6383 258.39766 258.39766 84751.23 84751.23 303.27099 303.27099 24000 -2134.0212 -2134.0212 -2199.7645 -2199.7645 254.43347 254.43347 84747.062 84747.062 257.63488 257.63488 Loop time of 10.2945 on 1 procs for 1000 steps with 2000 atoms Performance: 8.393 ns/day, 2.860 hours/ns, 97.139 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9813 | 9.9813 | 9.9813 | 0.0 | 96.96 Neigh | 0.066874 | 0.066874 | 0.066874 | 0.0 | 0.65 Comm | 0.08716 | 0.08716 | 0.08716 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 1.44 Other | | 0.01076 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69090 ave 69090 max 69090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69090 Ave neighs/atom = 34.545 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.955205560406, Press = 0.881040911205939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2134.0212 -2134.0212 -2199.7645 -2199.7645 254.43347 254.43347 84747.062 84747.062 257.63488 257.63488 25000 -2131.2661 -2131.2661 -2197.7752 -2197.7752 257.39721 257.39721 84778.962 84778.962 223.75151 223.75151 Loop time of 11.3154 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.375 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 96.86 Neigh | 0.041842 | 0.041842 | 0.041842 | 0.0 | 0.37 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 1.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18753 | 0.18753 | 0.18753 | 0.0 | 1.66 Other | | 0.01063 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69395 ave 69395 max 69395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69395 Ave neighs/atom = 34.6975 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.928491489019, Press = 1.02252677365795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2131.2661 -2131.2661 -2197.7752 -2197.7752 257.39721 257.39721 84778.962 84778.962 223.75151 223.75151 26000 -2131.84 -2131.84 -2198.1194 -2198.1194 256.50791 256.50791 84806.946 84806.946 168.65905 168.65905 Loop time of 11.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.401 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 97.18 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.34 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19758 | 0.19758 | 0.19758 | 0.0 | 1.79 Other | | 0.03136 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69436 ave 69436 max 69436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69436 Ave neighs/atom = 34.718 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.918638287878, Press = 0.760298777808271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2131.84 -2131.84 -2198.1194 -2198.1194 256.50791 256.50791 84806.946 84806.946 168.65905 168.65905 27000 -2134.0795 -2134.0795 -2199.4382 -2199.4382 252.94472 252.94472 84791.636 84791.636 158.16036 158.16036 Loop time of 10.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 8.142 ns/day, 2.948 hours/ns, 94.240 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 96.88 Neigh | 0.017846 | 0.017846 | 0.017846 | 0.0 | 0.17 Comm | 0.044999 | 0.044999 | 0.044999 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21728 | 0.21728 | 0.21728 | 0.0 | 2.05 Other | | 0.05051 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69313 ave 69313 max 69313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69313 Ave neighs/atom = 34.6565 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.812207904323, Press = 0.611922125376624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2134.0795 -2134.0795 -2199.4382 -2199.4382 252.94472 252.94472 84791.636 84791.636 158.16036 158.16036 28000 -2132.7976 -2132.7976 -2198.4939 -2198.4939 254.25138 254.25138 84831.574 84831.574 143.87335 143.87335 Loop time of 10.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 8.579 ns/day, 2.797 hours/ns, 99.296 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7716 | 9.7716 | 9.7716 | 0.0 | 97.03 Neigh | 0.0066521 | 0.0066521 | 0.0066521 | 0.0 | 0.07 Comm | 0.064541 | 0.064541 | 0.064541 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 1.66 Other | | 0.06087 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68911 ave 68911 max 68911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68911 Ave neighs/atom = 34.4555 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.749690523461, Press = 0.639384430947124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2132.7976 -2132.7976 -2198.4939 -2198.4939 254.25138 254.25138 84831.574 84831.574 143.87335 143.87335 29000 -2135.4718 -2135.4718 -2199.2731 -2199.2731 246.91772 246.91772 84857.722 84857.722 19.467467 19.467467 Loop time of 10.1204 on 1 procs for 1000 steps with 2000 atoms Performance: 8.537 ns/day, 2.811 hours/ns, 98.810 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8787 | 9.8787 | 9.8787 | 0.0 | 97.61 Neigh | 0.040011 | 0.040011 | 0.040011 | 0.0 | 0.40 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12644 | 0.12644 | 0.12644 | 0.0 | 1.25 Other | | 0.0306 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69271 ave 69271 max 69271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69271 Ave neighs/atom = 34.6355 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.71600023373, Press = 0.49004599163696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2135.4718 -2135.4718 -2199.2731 -2199.2731 246.91772 246.91772 84857.722 84857.722 19.467467 19.467467 30000 -2132.6765 -2132.6765 -2197.2357 -2197.2357 249.85071 249.85071 84886.251 84886.251 -5.0247298 -5.0247298 Loop time of 10.9908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.985 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 96.27 Neigh | 0.085753 | 0.085753 | 0.085753 | 0.0 | 0.78 Comm | 0.065432 | 0.065432 | 0.065432 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2478 | 0.2478 | 0.2478 | 0.0 | 2.25 Other | | 0.01085 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69342 ave 69342 max 69342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69342 Ave neighs/atom = 34.671 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.585649573191, Press = 0.831122040238002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2132.6765 -2132.6765 -2197.2357 -2197.2357 249.85071 249.85071 84886.251 84886.251 -5.0247298 -5.0247298 31000 -2135.1302 -2135.1302 -2199.5273 -2199.5273 249.22362 249.22362 84912.802 84912.802 -99.086696 -99.086696 Loop time of 10.1443 on 1 procs for 1000 steps with 2000 atoms Performance: 8.517 ns/day, 2.818 hours/ns, 98.577 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8876 | 9.8876 | 9.8876 | 0.0 | 97.47 Neigh | 0.015706 | 0.015706 | 0.015706 | 0.0 | 0.15 Comm | 0.045493 | 0.045493 | 0.045493 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 1.53 Other | | 0.04067 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69438 ave 69438 max 69438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69438 Ave neighs/atom = 34.719 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.567314382227, Press = 1.12952750190201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2135.1302 -2135.1302 -2199.5273 -2199.5273 249.22362 249.22362 84912.802 84912.802 -99.086696 -99.086696 32000 -2132.631 -2132.631 -2197.9544 -2197.9544 252.80832 252.80832 84928.708 84928.708 -62.32023 -62.32023 Loop time of 11.0201 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.743 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 97.25 Neigh | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.35 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 1.35 Other | | 0.0706 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69160 ave 69160 max 69160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69160 Ave neighs/atom = 34.58 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.536079880598, Press = 0.779275024238476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2132.631 -2132.631 -2197.9544 -2197.9544 252.80832 252.80832 84928.708 84928.708 -62.32023 -62.32023 33000 -2131.6623 -2131.6623 -2197.1001 -2197.1001 253.25109 253.25109 84925.051 84925.051 -29.280532 -29.280532 Loop time of 11.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.215 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.936 | 10.936 | 10.936 | 0.0 | 96.48 Neigh | 0.036033 | 0.036033 | 0.036033 | 0.0 | 0.32 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2675 | 0.2675 | 0.2675 | 0.0 | 2.36 Other | | 0.03077 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68969 ave 68969 max 68969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68969 Ave neighs/atom = 34.4845 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.495774631365, Press = 0.34189658996965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2131.6623 -2131.6623 -2197.1001 -2197.1001 253.25109 253.25109 84925.051 84925.051 -29.280532 -29.280532 34000 -2131.1709 -2131.1709 -2197.0652 -2197.0652 255.01795 255.01795 84920.884 84920.884 -40.457323 -40.457323 Loop time of 10.2373 on 1 procs for 1000 steps with 2000 atoms Performance: 8.440 ns/day, 2.844 hours/ns, 97.682 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8553 | 9.8553 | 9.8553 | 0.0 | 96.27 Neigh | 0.028942 | 0.028942 | 0.028942 | 0.0 | 0.28 Comm | 0.084811 | 0.084811 | 0.084811 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23737 | 0.23737 | 0.23737 | 0.0 | 2.32 Other | | 0.03084 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69009 ave 69009 max 69009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69009 Ave neighs/atom = 34.5045 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.427280570429, Press = 0.262497919996726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2131.1709 -2131.1709 -2197.0652 -2197.0652 255.01795 255.01795 84920.884 84920.884 -40.457323 -40.457323 35000 -2133.712 -2133.712 -2200.4106 -2200.4106 258.13031 258.13031 84860.442 84860.442 11.614366 11.614366 Loop time of 10.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 8.133 ns/day, 2.951 hours/ns, 94.127 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 96.87 Neigh | 0.077251 | 0.077251 | 0.077251 | 0.0 | 0.73 Comm | 0.054806 | 0.054806 | 0.054806 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18944 | 0.18944 | 0.18944 | 0.0 | 1.78 Other | | 0.01079 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69349 ave 69349 max 69349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69349 Ave neighs/atom = 34.6745 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.417006043634, Press = 0.27261847361126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2133.712 -2133.712 -2200.4106 -2200.4106 258.13031 258.13031 84860.442 84860.442 11.614366 11.614366 36000 -2133.3722 -2133.3722 -2198.8651 -2198.8651 253.46422 253.46422 84872.771 84872.771 -1.4044227 -1.4044227 Loop time of 10.65 on 1 procs for 1000 steps with 2000 atoms Performance: 8.113 ns/day, 2.958 hours/ns, 93.897 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 96.61 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.17 Comm | 0.065074 | 0.065074 | 0.065074 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24712 | 0.24712 | 0.24712 | 0.0 | 2.32 Other | | 0.0306 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69298 ave 69298 max 69298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69298 Ave neighs/atom = 34.649 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.48328606734, Press = 0.242272383771382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2133.3722 -2133.3722 -2198.8651 -2198.8651 253.46422 253.46422 84872.771 84872.771 -1.4044227 -1.4044227 37000 -2132.3264 -2132.3264 -2197.3935 -2197.3935 251.81605 251.81605 84884.153 84884.153 -2.4503934 -2.4503934 Loop time of 10.102 on 1 procs for 1000 steps with 2000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.990 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6699 | 9.6699 | 9.6699 | 0.0 | 95.72 Neigh | 0.07932 | 0.07932 | 0.07932 | 0.0 | 0.79 Comm | 0.04478 | 0.04478 | 0.04478 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29744 | 0.29744 | 0.29744 | 0.0 | 2.94 Other | | 0.01055 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69186 ave 69186 max 69186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69186 Ave neighs/atom = 34.593 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.503291714631, Press = 0.280528445362188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2132.3264 -2132.3264 -2197.3935 -2197.3935 251.81605 251.81605 84884.153 84884.153 -2.4503934 -2.4503934 38000 -2136.0919 -2136.0919 -2200.2554 -2200.2554 248.3194 248.3194 84890.767 84890.767 -85.273743 -85.273743 Loop time of 10.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.935 ns/day, 3.025 hours/ns, 91.835 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.18 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 0.13 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 1.45 Other | | 0.01067 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69157 ave 69157 max 69157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69157 Ave neighs/atom = 34.5785 Neighbor list builds = 6 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.513033279771, Press = 0.215599606142489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2136.0919 -2136.0919 -2200.2554 -2200.2554 248.3194 248.3194 84890.767 84890.767 -85.273743 -85.273743 39000 -2133.2088 -2133.2088 -2199.0529 -2199.0529 254.82359 254.82359 84938.54 84938.54 -128.29246 -128.29246 Loop time of 10.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.232 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 96.79 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 0.18 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22741 | 0.22741 | 0.22741 | 0.0 | 2.19 Other | | 0.05069 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69163 ave 69163 max 69163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69163 Ave neighs/atom = 34.5815 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.500555582355, Press = 0.224112654258421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2133.2088 -2133.2088 -2199.0529 -2199.0529 254.82359 254.82359 84938.54 84938.54 -128.29246 -128.29246 40000 -2130.008 -2130.008 -2196.0792 -2196.0792 255.70239 255.70239 85023.344 85023.344 -190.69969 -190.69969 Loop time of 10.5255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.007 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 97.37 Neigh | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.14 Comm | 0.04488 | 0.04488 | 0.04488 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20612 | 0.20612 | 0.20612 | 0.0 | 1.96 Other | | 0.01053 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68908 ave 68908 max 68908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68908 Ave neighs/atom = 34.454 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.475359261395, Press = 0.38112345454092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2130.008 -2130.008 -2196.0792 -2196.0792 255.70239 255.70239 85023.344 85023.344 -190.69969 -190.69969 41000 -2134.0172 -2134.0172 -2198.2152 -2198.2152 248.45319 248.45319 85027.99 85027.99 -290.83656 -290.83656 Loop time of 9.17513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.417 ns/day, 2.549 hours/ns, 108.990 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7978 | 8.7978 | 8.7978 | 0.0 | 95.89 Neigh | 0.05749 | 0.05749 | 0.05749 | 0.0 | 0.63 Comm | 0.065007 | 0.065007 | 0.065007 | 0.0 | 0.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24421 | 0.24421 | 0.24421 | 0.0 | 2.66 Other | | 0.01058 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69259 ave 69259 max 69259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69259 Ave neighs/atom = 34.6295 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.524711971582, Press = 0.360686313597196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2134.0172 -2134.0172 -2198.2152 -2198.2152 248.45319 248.45319 85027.99 85027.99 -290.83656 -290.83656 42000 -2134.0579 -2134.0579 -2198.7137 -2198.7137 250.22451 250.22451 85018.423 85018.423 -278.30131 -278.30131 Loop time of 9.73742 on 1 procs for 1000 steps with 2000 atoms Performance: 8.873 ns/day, 2.705 hours/ns, 102.697 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4756 | 9.4756 | 9.4756 | 0.0 | 97.31 Neigh | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.40 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 1.72 Other | | 0.01047 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69203 ave 69203 max 69203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69203 Ave neighs/atom = 34.6015 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.520353112291, Press = 0.233267770422687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2134.0579 -2134.0579 -2198.7137 -2198.7137 250.22451 250.22451 85018.423 85018.423 -278.30131 -278.30131 43000 -2132.2816 -2132.2816 -2198.5814 -2198.5814 256.58707 256.58707 85080.068 85080.068 -383.05598 -383.05598 Loop time of 10.4155 on 1 procs for 1000 steps with 2000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.010 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 97.75 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 0.35 Comm | 0.044796 | 0.044796 | 0.044796 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.37 Other | | 0.01064 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69081 ave 69081 max 69081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69081 Ave neighs/atom = 34.5405 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.507147664254, Press = 0.228248704661947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2132.2816 -2132.2816 -2198.5814 -2198.5814 256.58707 256.58707 85080.068 85080.068 -383.05598 -383.05598 44000 -2136.8774 -2136.8774 -2200.6699 -2200.6699 246.88372 246.88372 85009.663 85009.663 -347.14908 -347.14908 Loop time of 10.2305 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.747 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8285 | 9.8285 | 9.8285 | 0.0 | 96.07 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.37 Comm | 0.064897 | 0.064897 | 0.064897 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28841 | 0.28841 | 0.28841 | 0.0 | 2.82 Other | | 0.01038 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68950 ave 68950 max 68950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68950 Ave neighs/atom = 34.475 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461564019061, Press = 0.205099134203517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2136.8774 -2136.8774 -2200.6699 -2200.6699 246.88372 246.88372 85009.663 85009.663 -347.14908 -347.14908 45000 -2132.9726 -2132.9726 -2198.4232 -2198.4232 253.30034 253.30034 84995.49 84995.49 -181.91093 -181.91093 Loop time of 9.98943 on 1 procs for 1000 steps with 2000 atoms Performance: 8.649 ns/day, 2.775 hours/ns, 100.106 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6695 | 9.6695 | 9.6695 | 0.0 | 96.80 Neigh | 0.055838 | 0.055838 | 0.055838 | 0.0 | 0.56 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22877 | 0.22877 | 0.22877 | 0.0 | 2.29 Other | | 0.01069 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68960 ave 68960 max 68960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68960 Ave neighs/atom = 34.48 Neighbor list builds = 7 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.444777883514, Press = 0.101170345695124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2132.9726 -2132.9726 -2198.4232 -2198.4232 253.30034 253.30034 84995.49 84995.49 -181.91093 -181.91093 46000 -2128.7415 -2128.7415 -2195.1501 -2195.1501 257.00806 257.00806 84992.895 84992.895 -95.576191 -95.576191 Loop time of 9.22245 on 1 procs for 1000 steps with 2000 atoms Performance: 9.368 ns/day, 2.562 hours/ns, 108.431 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.919 | 8.919 | 8.919 | 0.0 | 96.71 Neigh | 0.010738 | 0.010738 | 0.010738 | 0.0 | 0.12 Comm | 0.084373 | 0.084373 | 0.084373 | 0.0 | 0.91 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19771 | 0.19771 | 0.19771 | 0.0 | 2.14 Other | | 0.01064 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69144 ave 69144 max 69144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69144 Ave neighs/atom = 34.572 Neighbor list builds = 5 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.456370737473, Press = 0.0792819906633063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2128.7415 -2128.7415 -2195.1501 -2195.1501 257.00806 257.00806 84992.895 84992.895 -95.576191 -95.576191 47000 -2134.6095 -2134.6095 -2197.7115 -2197.7115 244.2114 244.2114 84911.184 84911.184 -38.349522 -38.349522 Loop time of 9.90952 on 1 procs for 1000 steps with 2000 atoms Performance: 8.719 ns/day, 2.753 hours/ns, 100.913 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5794 | 9.5794 | 9.5794 | 0.0 | 96.67 Neigh | 0.0075049 | 0.0075049 | 0.0075049 | 0.0 | 0.08 Comm | 0.044213 | 0.044213 | 0.044213 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24779 | 0.24779 | 0.24779 | 0.0 | 2.50 Other | | 0.03061 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69030 ave 69030 max 69030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69030 Ave neighs/atom = 34.515 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.481715344024, Press = 0.165902564246511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2134.6095 -2134.6095 -2197.7115 -2197.7115 244.2114 244.2114 84911.184 84911.184 -38.349522 -38.349522 48000 -2134.1337 -2134.1337 -2198.8468 -2198.8468 250.44627 250.44627 84972.393 84972.393 -180.75752 -180.75752 Loop time of 8.59803 on 1 procs for 1000 steps with 2000 atoms Performance: 10.049 ns/day, 2.388 hours/ns, 116.306 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3235 | 8.3235 | 8.3235 | 0.0 | 96.81 Neigh | 0.0092492 | 0.0092492 | 0.0092492 | 0.0 | 0.11 Comm | 0.06423 | 0.06423 | 0.06423 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17047 | 0.17047 | 0.17047 | 0.0 | 1.98 Other | | 0.03059 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69284 ave 69284 max 69284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69284 Ave neighs/atom = 34.642 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.463488322157, Press = 0.129198140071802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2134.1337 -2134.1337 -2198.8468 -2198.8468 250.44627 250.44627 84972.393 84972.393 -180.75752 -180.75752 49000 -2133.1344 -2133.1344 -2199.5517 -2199.5517 257.04204 257.04204 85130.391 85130.391 -553.07855 -553.07855 Loop time of 9.01834 on 1 procs for 1000 steps with 2000 atoms Performance: 9.580 ns/day, 2.505 hours/ns, 110.885 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7761 | 8.7761 | 8.7761 | 0.0 | 97.31 Neigh | 0.019256 | 0.019256 | 0.019256 | 0.0 | 0.21 Comm | 0.064632 | 0.064632 | 0.064632 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12794 | 0.12794 | 0.12794 | 0.0 | 1.42 Other | | 0.03036 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69011 ave 69011 max 69011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69011 Ave neighs/atom = 34.5055 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.389311829779, Press = 0.267099042363133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2133.1344 -2133.1344 -2199.5517 -2199.5517 257.04204 257.04204 85130.391 85130.391 -553.07855 -553.07855 50000 -2134.1318 -2134.1318 -2198.4632 -2198.4632 248.96921 248.96921 85095.657 85095.657 -480.71139 -480.71139 Loop time of 9.14391 on 1 procs for 1000 steps with 2000 atoms Performance: 9.449 ns/day, 2.540 hours/ns, 109.362 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8398 | 8.8398 | 8.8398 | 0.0 | 96.67 Neigh | 0.060902 | 0.060902 | 0.060902 | 0.0 | 0.67 Comm | 0.044821 | 0.044821 | 0.044821 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16805 | 0.16805 | 0.16805 | 0.0 | 1.84 Other | | 0.03032 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69055 ave 69055 max 69055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69055 Ave neighs/atom = 34.5275 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.35919002234, Press = 0.176165815933136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2134.1318 -2134.1318 -2198.4632 -2198.4632 248.96921 248.96921 85095.657 85095.657 -480.71139 -480.71139 51000 -2129.9868 -2129.9868 -2195.5278 -2195.5278 253.65044 253.65044 85092.576 85092.576 -337.15536 -337.15536 Loop time of 8.95283 on 1 procs for 1000 steps with 2000 atoms Performance: 9.651 ns/day, 2.487 hours/ns, 111.696 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6102 | 8.6102 | 8.6102 | 0.0 | 96.17 Neigh | 0.040464 | 0.040464 | 0.040464 | 0.0 | 0.45 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 1.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 1.87 Other | | 0.03037 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69118 ave 69118 max 69118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69118 Ave neighs/atom = 34.559 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.368982453216, Press = 0.0949152226887056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2129.9868 -2129.9868 -2195.5278 -2195.5278 253.65044 253.65044 85092.576 85092.576 -337.15536 -337.15536 52000 -2133.8061 -2133.8061 -2199.3829 -2199.3829 253.78915 253.78915 85005.959 85005.959 -269.28062 -269.28062 Loop time of 9.09548 on 1 procs for 1000 steps with 2000 atoms Performance: 9.499 ns/day, 2.527 hours/ns, 109.945 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8739 | 8.8739 | 8.8739 | 0.0 | 97.56 Neigh | 0.018751 | 0.018751 | 0.018751 | 0.0 | 0.21 Comm | 0.044597 | 0.044597 | 0.044597 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14777 | 0.14777 | 0.14777 | 0.0 | 1.62 Other | | 0.01041 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69287 ave 69287 max 69287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69287 Ave neighs/atom = 34.6435 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.405230473192, Press = 0.0817650386471811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2133.8061 -2133.8061 -2199.3829 -2199.3829 253.78915 253.78915 85005.959 85005.959 -269.28062 -269.28062 53000 -2131.5226 -2131.5226 -2195.3439 -2195.3439 246.99501 246.99501 85106.567 85106.567 -372.57859 -372.57859 Loop time of 9.06205 on 1 procs for 1000 steps with 2000 atoms Performance: 9.534 ns/day, 2.517 hours/ns, 110.350 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.839 | 8.839 | 8.839 | 0.0 | 97.54 Neigh | 0.040499 | 0.040499 | 0.040499 | 0.0 | 0.45 Comm | 0.044752 | 0.044752 | 0.044752 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12734 | 0.12734 | 0.12734 | 0.0 | 1.41 Other | | 0.01043 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69501 ave 69501 max 69501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69501 Ave neighs/atom = 34.7505 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.422956597977, Press = 0.0614086915959936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2131.5226 -2131.5226 -2195.3439 -2195.3439 246.99501 246.99501 85106.567 85106.567 -372.57859 -372.57859 54000 -2137.4957 -2137.4957 -2200.714 -2200.714 244.66156 244.66156 85263.334 85263.334 -878.59701 -878.59701 Loop time of 9.01418 on 1 procs for 1000 steps with 2000 atoms Performance: 9.585 ns/day, 2.504 hours/ns, 110.936 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8128 | 8.8128 | 8.8128 | 0.0 | 97.77 Neigh | 0.020362 | 0.020362 | 0.020362 | 0.0 | 0.23 Comm | 0.02438 | 0.02438 | 0.02438 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12635 | 0.12635 | 0.12635 | 0.0 | 1.40 Other | | 0.03028 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68875 ave 68875 max 68875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68875 Ave neighs/atom = 34.4375 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.372915391083, Press = 0.205114467736733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2137.4957 -2137.4957 -2200.714 -2200.714 244.66156 244.66156 85263.334 85263.334 -878.59701 -878.59701 55000 -2131.493 -2131.493 -2198.2122 -2198.2122 258.21039 258.21039 85078.641 85078.641 -357.6406 -357.6406 Loop time of 9.03354 on 1 procs for 1000 steps with 2000 atoms Performance: 9.564 ns/day, 2.509 hours/ns, 110.699 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7732 | 8.7732 | 8.7732 | 0.0 | 97.12 Neigh | 0.03747 | 0.03747 | 0.03747 | 0.0 | 0.41 Comm | 0.044628 | 0.044628 | 0.044628 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 1.86 Other | | 0.01047 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68959 ave 68959 max 68959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68959 Ave neighs/atom = 34.4795 Neighbor list builds = 8 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 84887.0840746219 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0