# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.851000025868416*${_u_distance} variable latticeconst_converted equal 2.851000025868416*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100002586842 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00029707 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_267016608755_000-files/b'library.Fe_etesami.meam' Fe ./SM_267016608755_000-files/b'Fe_etesami.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.5016817912 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.5016817912*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.5016817912 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9169 -8493.9169 -8579.9999 -8579.9999 333.15 333.15 23173.502 23173.502 3967.7587 3967.7587 1000 -8401.5983 -8401.5983 -8486.6994 -8486.6994 329.34999 329.34999 23431.854 23431.854 -1248.5416 -1248.5416 Loop time of 98.7523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.431 hours/ns, 10.126 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.231 | 98.231 | 98.231 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088034 | 0.088034 | 0.088034 | 0.0 | 0.09 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.36028 | 0.36028 | 0.36028 | 0.0 | 0.36 Other | | 0.07288 | | | 0.07 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 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8401.5983 -8401.5983 -8486.6994 -8486.6994 329.34999 329.34999 23431.854 23431.854 -1248.5416 -1248.5416 2000 -8403.9413 -8403.9413 -8489.5481 -8489.5481 331.30719 331.30719 23429.905 23429.905 -1223.2626 -1223.2626 Loop time of 99.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.504 hours/ns, 10.100 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.495 | 98.495 | 98.495 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.4479 | 0.4479 | 0.4479 | 0.0 | 0.45 Other | | 0.04253 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64130 ave 64130 max 64130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8403.9413 -8403.9413 -8489.5481 -8489.5481 331.30719 331.30719 23429.905 23429.905 -1223.2626 -1223.2626 3000 -8402.9867 -8402.9867 -8490.1278 -8490.1278 337.2454 337.2454 23387.782 23387.782 1544.2901 1544.2901 Loop time of 96.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.841 hours/ns, 10.349 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.02 | 96.02 | 96.02 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086514 | 0.086514 | 0.086514 | 0.0 | 0.09 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.47686 | 0.47686 | 0.47686 | 0.0 | 0.49 Other | | 0.04221 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64164 ave 64164 max 64164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8402.9867 -8402.9867 -8490.1278 -8490.1278 337.2454 337.2454 23387.782 23387.782 1544.2901 1544.2901 4000 -8402.133 -8402.133 -8489.1263 -8489.1263 336.6734 336.6734 23403.35 23403.35 739.69476 739.69476 Loop time of 96.3161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.754 hours/ns, 10.382 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.922 | 95.922 | 95.922 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05671 | 0.05671 | 0.05671 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23587 | 0.23587 | 0.23587 | 0.0 | 0.24 Other | | 0.1019 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64158 ave 64158 max 64158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8402.133 -8402.133 -8489.1263 -8489.1263 336.6734 336.6734 23403.35 23403.35 739.69476 739.69476 5000 -8404.1112 -8404.1112 -8488.3684 -8488.3684 326.08388 326.08388 23419.948 23419.948 -592.36947 -592.36947 Loop time of 96.3391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.761 hours/ns, 10.380 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.893 | 95.893 | 95.893 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056758 | 0.056758 | 0.056758 | 0.0 | 0.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34751 | 0.34751 | 0.34751 | 0.0 | 0.36 Other | | 0.04193 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64165 ave 64165 max 64165 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128330 ave 128330 max 128330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128330 Ave neighs/atom = 64.165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.749681283249, Press = -69.682306585073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8404.1112 -8404.1112 -8488.3684 -8488.3684 326.08388 326.08388 23419.948 23419.948 -592.36947 -592.36947 6000 -8401.7327 -8401.7327 -8488.7597 -8488.7597 336.80356 336.80356 23403.761 23403.761 649.24678 649.24678 Loop time of 96.7359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.871 hours/ns, 10.337 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.236 | 96.236 | 96.236 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087039 | 0.087039 | 0.087039 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40063 | 0.40063 | 0.40063 | 0.0 | 0.41 Other | | 0.01209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64158 ave 64158 max 64158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.744667408965, Press = 38.9833529754371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8401.7327 -8401.7327 -8488.7597 -8488.7597 336.80356 336.80356 23403.761 23403.761 649.24678 649.24678 7000 -8403.8093 -8403.8093 -8489.7771 -8489.7771 332.7042 332.7042 23381.766 23381.766 2087.3685 2087.3685 Loop time of 94.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.352 hours/ns, 10.541 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.347 | 94.347 | 94.347 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42084 | 0.42084 | 0.42084 | 0.0 | 0.44 Other | | 0.07181 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64148 ave 64148 max 64148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.557615548732, Press = -31.637686470728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8403.8093 -8403.8093 -8489.7771 -8489.7771 332.7042 332.7042 23381.766 23381.766 2087.3685 2087.3685 8000 -8400.4579 -8400.4579 -8486.5413 -8486.5413 333.15155 333.15155 23451.035 23451.035 -2349.7464 -2349.7464 Loop time of 95.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.791 | 94.791 | 94.791 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27139 | 0.27139 | 0.27139 | 0.0 | 0.29 Other | | 0.01202 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64133 ave 64133 max 64133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128266 ave 128266 max 128266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128266 Ave neighs/atom = 64.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.145145966713, Press = -14.8729314814407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8400.4579 -8400.4579 -8486.5413 -8486.5413 333.15155 333.15155 23451.035 23451.035 -2349.7464 -2349.7464 9000 -8405.068 -8405.068 -8487.1312 -8487.1312 317.59324 317.59324 23412.455 23412.455 144.88037 144.88037 Loop time of 93.946 on 1 procs for 1000 steps with 2000 atoms Performance: 0.920 ns/day, 26.096 hours/ns, 10.644 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.439 | 93.439 | 93.439 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31958 | 0.31958 | 0.31958 | 0.0 | 0.34 Other | | 0.07166 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64145 ave 64145 max 64145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.813301915043, Press = 14.8872884822706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8405.068 -8405.068 -8487.1312 -8487.1312 317.59324 317.59324 23412.455 23412.455 144.88037 144.88037 10000 -8400.2217 -8400.2217 -8490.853 -8490.853 350.75252 350.75252 23380.696 23380.696 2249.5232 2249.5232 Loop time of 89.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 24.988 hours/ns, 11.116 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.63 | 89.63 | 89.63 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076407 | 0.076407 | 0.076407 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1799 | 0.1799 | 0.1799 | 0.0 | 0.20 Other | | 0.07178 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64153 ave 64153 max 64153 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.557666260942, Press = -1.46977953162013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8400.2217 -8400.2217 -8490.853 -8490.853 350.75252 350.75252 23380.696 23380.696 2249.5232 2249.5232 11000 -8403.6178 -8403.6178 -8487.6553 -8487.6553 325.23387 325.23387 23428.26 23428.26 -922.51957 -922.51957 Loop time of 88.2081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.980 ns/day, 24.502 hours/ns, 11.337 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.731 | 87.731 | 87.731 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086472 | 0.086472 | 0.086472 | 0.0 | 0.10 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.34902 | 0.34902 | 0.34902 | 0.0 | 0.40 Other | | 0.04195 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64154 ave 64154 max 64154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128308 ave 128308 max 128308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128308 Ave neighs/atom = 64.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.030945443639, Press = -11.1345948871395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8403.6178 -8403.6178 -8487.6553 -8487.6553 325.23387 325.23387 23428.26 23428.26 -922.51957 -922.51957 12000 -8400.8855 -8400.8855 -8487.9424 -8487.9424 336.91926 336.91926 23427.395 23427.395 -806.40014 -806.40014 Loop time of 86.1499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.003 ns/day, 23.931 hours/ns, 11.608 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.611 | 85.611 | 85.611 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086522 | 0.086522 | 0.086522 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.44091 | 0.44091 | 0.44091 | 0.0 | 0.51 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64164 ave 64164 max 64164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128328 ave 128328 max 128328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128328 Ave neighs/atom = 64.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.078631390388, Press = 11.5594188441641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8400.8855 -8400.8855 -8487.9424 -8487.9424 336.91926 336.91926 23427.395 23427.395 -806.40014 -806.40014 13000 -8405.8083 -8405.8083 -8490.2241 -8490.2241 326.69782 326.69782 23353.03 23353.03 4016.3981 4016.3981 Loop time of 88.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.976 ns/day, 24.601 hours/ns, 11.291 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.055 | 88.055 | 88.055 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046556 | 0.046556 | 0.046556 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32998 | 0.32998 | 0.32998 | 0.0 | 0.37 Other | | 0.1319 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64145 ave 64145 max 64145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.033565512792, Press = -1.10016784692469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8405.8083 -8405.8083 -8490.2241 -8490.2241 326.69782 326.69782 23353.03 23353.03 4016.3981 4016.3981 14000 -8397.4131 -8397.4131 -8487.737 -8487.737 349.56287 349.56287 23453.312 23453.312 -2437.0562 -2437.0562 Loop time of 86.8801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.994 ns/day, 24.133 hours/ns, 11.510 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.421 | 86.421 | 86.421 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056228 | 0.056228 | 0.056228 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.39044 | 0.39044 | 0.39044 | 0.0 | 0.45 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64153 ave 64153 max 64153 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.187020237714, Press = -4.75568972918841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8397.4131 -8397.4131 -8487.737 -8487.737 349.56287 349.56287 23453.312 23453.312 -2437.0562 -2437.0562 15000 -8403.855 -8403.855 -8490.8628 -8490.8628 336.72921 336.72921 23408.583 23408.583 114.45009 114.45009 Loop time of 81.651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.681 hours/ns, 12.247 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.132 | 81.132 | 81.132 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18626 | 0.18626 | 0.18626 | 0.0 | 0.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.2806 | 0.2806 | 0.2806 | 0.0 | 0.34 Other | | 0.052 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64124 ave 64124 max 64124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128248 ave 128248 max 128248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128248 Ave neighs/atom = 64.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.33882419702, Press = 4.58730351774928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8403.855 -8403.855 -8490.8628 -8490.8628 336.72921 336.72921 23408.583 23408.583 114.45009 114.45009 16000 -8404.406 -8404.406 -8489.2417 -8489.2417 328.32279 328.32279 23405.285 23405.285 466.22103 466.22103 Loop time of 80.591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.386 hours/ns, 12.408 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.258 | 80.258 | 80.258 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086261 | 0.086261 | 0.086261 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21471 | 0.21471 | 0.21471 | 0.0 | 0.27 Other | | 0.0322 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64142 ave 64142 max 64142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128284 ave 128284 max 128284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128284 Ave neighs/atom = 64.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.32853967685, Press = -1.9281919032709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8404.406 -8404.406 -8489.2417 -8489.2417 328.32279 328.32279 23405.285 23405.285 466.22103 466.22103 17000 -8404.8537 -8404.8537 -8490.2671 -8490.2671 330.55878 330.55878 23422.629 23422.629 -958.86401 -958.86401 Loop time of 81.6803 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.689 hours/ns, 12.243 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.323 | 81.323 | 81.323 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086199 | 0.086199 | 0.086199 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2397 | 0.2397 | 0.2397 | 0.0 | 0.29 Other | | 0.03176 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64144 ave 64144 max 64144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.026998218397, Press = -1.55285144901121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8404.8537 -8404.8537 -8490.2671 -8490.2671 330.55878 330.55878 23422.629 23422.629 -958.86401 -958.86401 18000 -8402.4195 -8402.4195 -8487.9468 -8487.9468 330.99941 330.99941 23434.745 23434.745 -1365.7215 -1365.7215 Loop time of 76.2076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.169 hours/ns, 13.122 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.729 | 75.729 | 75.729 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096299 | 0.096299 | 0.096299 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35035 | 0.35035 | 0.35035 | 0.0 | 0.46 Other | | 0.03184 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64129 ave 64129 max 64129 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.983302392786, Press = 0.601780505715284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8402.4195 -8402.4195 -8487.9468 -8487.9468 330.99941 330.99941 23434.745 23434.745 -1365.7215 -1365.7215 19000 -8405.4703 -8405.4703 -8492.1551 -8492.1551 335.479 335.479 23393.951 23393.951 896.67607 896.67607 Loop time of 66.5395 on 1 procs for 1000 steps with 2000 atoms Performance: 1.298 ns/day, 18.483 hours/ns, 15.029 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.093 | 66.093 | 66.093 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32937 | 0.32937 | 0.32937 | 0.0 | 0.49 Other | | 0.01169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64130 ave 64130 max 64130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877357275209, Press = 2.59933792889673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8405.4703 -8405.4703 -8492.1551 -8492.1551 335.479 335.479 23393.951 23393.951 896.67607 896.67607 20000 -8401.5795 -8401.5795 -8487.2137 -8487.2137 331.41345 331.41345 23402.602 23402.602 1027.9336 1027.9336 Loop time of 67.3281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.702 hours/ns, 14.853 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.02 | 67.02 | 67.02 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 0.04 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25006 | 0.25006 | 0.25006 | 0.0 | 0.37 Other | | 0.03188 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64132 ave 64132 max 64132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751143300629, Press = -2.36681451416228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8401.5795 -8401.5795 -8487.2137 -8487.2137 331.41345 331.41345 23402.602 23402.602 1027.9336 1027.9336 21000 -8407.4192 -8407.4192 -8490.0733 -8490.0733 319.88002 319.88002 23445.061 23445.061 -2604.073 -2604.073 Loop time of 65.1391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.094 hours/ns, 15.352 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.831 | 64.831 | 64.831 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025894 | 0.025894 | 0.025894 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25011 | 0.25011 | 0.25011 | 0.0 | 0.38 Other | | 0.03181 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64190 ave 64190 max 64190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.731733183885, Press = -1.30286614906856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8407.4192 -8407.4192 -8490.0733 -8490.0733 319.88002 319.88002 23445.061 23445.061 -2604.073 -2604.073 22000 -8401.3408 -8401.3408 -8488.4879 -8488.4879 337.26845 337.26845 23402.446 23402.446 975.08918 975.08918 Loop time of 65.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.061 hours/ns, 15.380 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.697 | 64.697 | 64.697 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.106 | 0.106 | 0.106 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20628 | 0.20628 | 0.20628 | 0.0 | 0.32 Other | | 0.01166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64132 ave 64132 max 64132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.56924383426, Press = 5.83188154570916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8401.3408 -8401.3408 -8488.4879 -8488.4879 337.26845 337.26845 23402.446 23402.446 975.08918 975.08918 23000 -8403.1747 -8403.1747 -8490.6757 -8490.6757 338.63775 338.63775 23374.011 23374.011 2695.7582 2695.7582 Loop time of 63.3617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.364 ns/day, 17.600 hours/ns, 15.782 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.895 | 62.895 | 62.895 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066171 | 0.066171 | 0.066171 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34864 | 0.34864 | 0.34864 | 0.0 | 0.55 Other | | 0.05183 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64139 ave 64139 max 64139 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128278 ave 128278 max 128278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128278 Ave neighs/atom = 64.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.562957813058, Press = -2.09945462182793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8403.1747 -8403.1747 -8490.6757 -8490.6757 338.63775 338.63775 23374.011 23374.011 2695.7582 2695.7582 24000 -8398.6832 -8398.6832 -8487.463 -8487.463 343.58727 343.58727 23430.086 23430.086 -851.67739 -851.67739 Loop time of 59.7578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.446 ns/day, 16.599 hours/ns, 16.734 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.47 | 59.47 | 59.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066113 | 0.066113 | 0.066113 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20954 | 0.20954 | 0.20954 | 0.0 | 0.35 Other | | 0.01178 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.612187984664, Press = -2.52022015360033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8398.6832 -8398.6832 -8487.463 -8487.463 343.58727 343.58727 23430.086 23430.086 -851.67739 -851.67739 25000 -8403.4448 -8403.4448 -8490.5441 -8490.5441 337.08303 337.08303 23431.807 23431.807 -1498.0454 -1498.0454 Loop time of 61.6428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.402 ns/day, 17.123 hours/ns, 16.222 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.295 | 61.295 | 61.295 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23004 | 0.23004 | 0.23004 | 0.0 | 0.37 Other | | 0.05175 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64163 ave 64163 max 64163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708584606933, Press = 1.35749518493454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8403.4448 -8403.4448 -8490.5441 -8490.5441 337.08303 337.08303 23431.807 23431.807 -1498.0454 -1498.0454 26000 -8401.6521 -8401.6521 -8489.9613 -8489.9613 341.76586 341.76586 23390.889 23390.889 1620.6819 1620.6819 Loop time of 59.3408 on 1 procs for 1000 steps with 2000 atoms Performance: 1.456 ns/day, 16.484 hours/ns, 16.852 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.113 | 59.113 | 59.113 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046129 | 0.046129 | 0.046129 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.25 Other | | 0.03174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64119 ave 64119 max 64119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.877379903426, Press = 0.722430771626966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8401.6521 -8401.6521 -8489.9613 -8489.9613 341.76586 341.76586 23390.889 23390.889 1620.6819 1620.6819 27000 -8404.1115 -8404.1115 -8488.897 -8488.897 328.12874 328.12874 23413.637 23413.637 -11.828887 -11.828887 Loop time of 59.9598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.655 hours/ns, 16.678 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.654 | 59.654 | 59.654 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26777 | 0.26777 | 0.26777 | 0.0 | 0.45 Other | | 0.01181 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64155 ave 64155 max 64155 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128310 ave 128310 max 128310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128310 Ave neighs/atom = 64.155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888616144877, Press = -2.55203200298834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8404.1115 -8404.1115 -8488.897 -8488.897 328.12874 328.12874 23413.637 23413.637 -11.828887 -11.828887 28000 -8399.8088 -8399.8088 -8486.634 -8486.634 336.02259 336.02259 23452.443 23452.443 -2462.7134 -2462.7134 Loop time of 60.2348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.732 hours/ns, 16.602 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.954 | 59.954 | 59.954 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079995 | 0.079995 | 0.079995 | 0.0 | 0.13 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.28 Other | | 0.03154 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64151 ave 64151 max 64151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.984955221528, Press = 1.7251636246012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8399.8088 -8399.8088 -8486.634 -8486.634 336.02259 336.02259 23452.443 23452.443 -2462.7134 -2462.7134 29000 -8403.7329 -8403.7329 -8488.8915 -8488.8915 329.57253 329.57253 23356.616 23356.616 4067.4497 4067.4497 Loop time of 59.1749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.460 ns/day, 16.437 hours/ns, 16.899 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.917 | 58.917 | 58.917 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065934 | 0.065934 | 0.065934 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17973 | 0.17973 | 0.17973 | 0.0 | 0.30 Other | | 0.01175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64163 ave 64163 max 64163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128326 ave 128326 max 128326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128326 Ave neighs/atom = 64.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97154514568, Press = 3.12493698932881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8403.7329 -8403.7329 -8488.8915 -8488.8915 329.57253 329.57253 23356.616 23356.616 4067.4497 4067.4497 30000 -8401.0157 -8401.0157 -8489.0063 -8489.0063 340.53287 340.53287 23410.523 23410.523 267.31483 267.31483 Loop time of 59.8348 on 1 procs for 1000 steps with 2000 atoms Performance: 1.444 ns/day, 16.621 hours/ns, 16.713 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.517 | 59.517 | 59.517 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04599 | 0.04599 | 0.04599 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23995 | 0.23995 | 0.23995 | 0.0 | 0.40 Other | | 0.03184 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64175 ave 64175 max 64175 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128350 ave 128350 max 128350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128350 Ave neighs/atom = 64.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873268933809, Press = -3.64871364173514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8401.0157 -8401.0157 -8489.0063 -8489.0063 340.53287 340.53287 23410.523 23410.523 267.31483 267.31483 31000 -8403.7811 -8403.7811 -8489.2794 -8489.2794 330.88742 330.88742 23439.66 23439.66 -2006.9035 -2006.9035 Loop time of 58.9911 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.386 hours/ns, 16.952 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.697 | 58.697 | 58.697 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045911 | 0.045911 | 0.045911 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19614 | 0.19614 | 0.19614 | 0.0 | 0.33 Other | | 0.05158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64162 ave 64162 max 64162 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128324 ave 128324 max 128324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128324 Ave neighs/atom = 64.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.887220051463, Press = -0.254634202963079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8403.7811 -8403.7811 -8489.2794 -8489.2794 330.88742 330.88742 23439.66 23439.66 -2006.9035 -2006.9035 32000 -8402.3739 -8402.3739 -8489.902 -8489.902 338.74274 338.74274 23409.003 23409.003 203.10471 203.10471 Loop time of 59.7465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.446 ns/day, 16.596 hours/ns, 16.737 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.379 | 59.379 | 59.379 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025846 | 0.025846 | 0.025846 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31024 | 0.31024 | 0.31024 | 0.0 | 0.52 Other | | 0.03177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64152 ave 64152 max 64152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128304 ave 128304 max 128304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128304 Ave neighs/atom = 64.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.886193743519, Press = 1.05941390389269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8402.3739 -8402.3739 -8489.902 -8489.902 338.74274 338.74274 23409.003 23409.003 203.10471 203.10471 33000 -8407.1068 -8407.1068 -8491.3861 -8491.3861 326.16952 326.16952 23390.317 23390.317 1172.9836 1172.9836 Loop time of 58.6133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.281 hours/ns, 17.061 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.266 | 58.266 | 58.266 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076178 | 0.076178 | 0.076178 | 0.0 | 0.13 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25928 | 0.25928 | 0.25928 | 0.0 | 0.44 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64136 ave 64136 max 64136 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.805762240339, Press = -0.535962214505103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8407.1068 -8407.1068 -8491.3861 -8491.3861 326.16952 326.16952 23390.317 23390.317 1172.9836 1172.9836 34000 -8402.9969 -8402.9969 -8488.67 -8488.67 331.56341 331.56341 23436.117 23436.117 -1599.6171 -1599.6171 Loop time of 55.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.562 ns/day, 15.361 hours/ns, 18.083 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.952 | 54.952 | 54.952 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065988 | 0.065988 | 0.065988 | 0.0 | 0.12 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23026 | 0.23026 | 0.23026 | 0.0 | 0.42 Other | | 0.05185 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64179 ave 64179 max 64179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128358 ave 128358 max 128358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128358 Ave neighs/atom = 64.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.785678452783, Press = -2.42988781668349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8402.9969 -8402.9969 -8488.67 -8488.67 331.56341 331.56341 23436.117 23436.117 -1599.6171 -1599.6171 35000 -8402.6236 -8402.6236 -8488.2748 -8488.2748 331.47895 331.47895 23437.304 23437.304 -1763.4641 -1763.4641 Loop time of 51.5119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.677 ns/day, 14.309 hours/ns, 19.413 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.206 | 51.206 | 51.206 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18826 | 0.18826 | 0.18826 | 0.0 | 0.37 Other | | 0.01153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64153 ave 64153 max 64153 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128306 ave 128306 max 128306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128306 Ave neighs/atom = 64.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.803060524786, Press = 2.85154140596036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.6236 -8402.6236 -8488.2748 -8488.2748 331.47895 331.47895 23437.304 23437.304 -1763.4641 -1763.4641 36000 -8400.3904 -8400.3904 -8486.5299 -8486.5299 333.36845 333.36845 23368.935 23368.935 3537.8876 3537.8876 Loop time of 50.1549 on 1 procs for 1000 steps with 2000 atoms Performance: 1.723 ns/day, 13.932 hours/ns, 19.938 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.867 | 49.867 | 49.867 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026017 | 0.026017 | 0.026017 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.50 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64146 ave 64146 max 64146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928568530174, Press = 0.411321655966429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8400.3904 -8400.3904 -8486.5299 -8486.5299 333.36845 333.36845 23368.935 23368.935 3537.8876 3537.8876 37000 -8404.3606 -8404.3606 -8489.2547 -8489.2547 328.54895 328.54895 23422.252 23422.252 -721.34412 -721.34412 Loop time of 47.313 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.142 hours/ns, 21.136 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.962 | 46.962 | 46.962 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046034 | 0.046034 | 0.046034 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25273 | 0.25273 | 0.25273 | 0.0 | 0.53 Other | | 0.05174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64188 ave 64188 max 64188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128376 ave 128376 max 128376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128376 Ave neighs/atom = 64.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.965345278195, Press = -1.39889094553668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8404.3606 -8404.3606 -8489.2547 -8489.2547 328.54895 328.54895 23422.252 23422.252 -721.34412 -721.34412 38000 -8400.0254 -8400.0254 -8487.8777 -8487.8777 339.99762 339.99762 23426.52 23426.52 -701.56995 -701.56995 Loop time of 50.1769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.722 ns/day, 13.938 hours/ns, 19.929 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.849 | 49.849 | 49.849 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065845 | 0.065845 | 0.065845 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 0.34 Other | | 0.09194 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64144 ave 64144 max 64144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.029325838211, Press = 0.657007586960692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8400.0254 -8400.0254 -8487.8777 -8487.8777 339.99762 339.99762 23426.52 23426.52 -701.56995 -701.56995 39000 -8400.5426 -8400.5426 -8484.4893 -8484.4893 324.8822 324.8822 23400.696 23400.696 1440.7246 1440.7246 Loop time of 46.7595 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.432 | 46.432 | 46.432 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065694 | 0.065694 | 0.065694 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.54 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64149 ave 64149 max 64149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128298 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.033854178131, Press = 0.25198826269251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8400.5426 -8400.5426 -8484.4893 -8484.4893 324.8822 324.8822 23400.696 23400.696 1440.7246 1440.7246 40000 -8407.809 -8407.809 -8490.5548 -8490.5548 320.23495 320.23495 23404.057 23404.057 265.48988 265.48988 Loop time of 47.0106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.838 ns/day, 13.059 hours/ns, 21.272 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.723 | 46.723 | 46.723 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10611 | 0.10611 | 0.10611 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13993 | 0.13993 | 0.13993 | 0.0 | 0.30 Other | | 0.04186 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64201 ave 64201 max 64201 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128402 ave 128402 max 128402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128402 Ave neighs/atom = 64.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.993649607471, Press = -1.94362058608852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8407.809 -8407.809 -8490.5548 -8490.5548 320.23495 320.23495 23404.057 23404.057 265.48988 265.48988 41000 -8400.4972 -8400.4972 -8488.1521 -8488.1521 339.23333 339.23333 23452.222 23452.222 -2617.7169 -2617.7169 Loop time of 46.6827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.967 hours/ns, 21.421 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.405 | 46.405 | 46.405 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085609 | 0.085609 | 0.085609 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16062 | 0.16062 | 0.16062 | 0.0 | 0.34 Other | | 0.03162 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64141 ave 64141 max 64141 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128282 ave 128282 max 128282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128282 Ave neighs/atom = 64.141 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.997923387533, Press = 1.06310277305157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8400.4972 -8400.4972 -8488.1521 -8488.1521 339.23333 339.23333 23452.222 23452.222 -2617.7169 -2617.7169 42000 -8404.8692 -8404.8692 -8489.674 -8489.674 328.20338 328.20338 23369.764 23369.764 2829.7605 2829.7605 Loop time of 46.2615 on 1 procs for 1000 steps with 2000 atoms Performance: 1.868 ns/day, 12.850 hours/ns, 21.616 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.004 | 46.004 | 46.004 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075881 | 0.075881 | 0.075881 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16942 | 0.16942 | 0.16942 | 0.0 | 0.37 Other | | 0.01178 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64134 ave 64134 max 64134 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128268 ave 128268 max 128268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128268 Ave neighs/atom = 64.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011935476848, Press = 1.44725215998348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8404.8692 -8404.8692 -8489.674 -8489.674 328.20338 328.20338 23369.764 23369.764 2829.7605 2829.7605 43000 -8401.0313 -8401.0313 -8488.0969 -8488.0969 336.95272 336.95272 23416.819 23416.819 -114.45211 -114.45211 Loop time of 44.1361 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.260 hours/ns, 22.657 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.826 | 43.826 | 43.826 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045649 | 0.045649 | 0.045649 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25055 | 0.25055 | 0.25055 | 0.0 | 0.57 Other | | 0.01397 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64169 ave 64169 max 64169 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128338 ave 128338 max 128338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128338 Ave neighs/atom = 64.169 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01249786024, Press = -1.67560577817849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8401.0313 -8401.0313 -8488.0969 -8488.0969 336.95272 336.95272 23416.819 23416.819 -114.45211 -114.45211 44000 -8403.4249 -8403.4249 -8489.2703 -8489.2703 332.23069 332.23069 23426.097 23426.097 -1113.0662 -1113.0662 Loop time of 42.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 2.011 ns/day, 11.937 hours/ns, 23.271 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.764 | 42.764 | 42.764 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066107 | 0.066107 | 0.066107 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11 | 0.11 | 0.11 | 0.0 | 0.26 Other | | 0.03164 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64148 ave 64148 max 64148 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.999512583036, Press = 0.832426969114725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8403.4249 -8403.4249 -8489.2703 -8489.2703 332.23069 332.23069 23426.097 23426.097 -1113.0662 -1113.0662 45000 -8400.8834 -8400.8834 -8489.7407 -8489.7407 343.88687 343.88687 23394.059 23394.059 1380.7816 1380.7816 Loop time of 44.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.578 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.025 | 44.025 | 44.025 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085567 | 0.085567 | 0.085567 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16998 | 0.16998 | 0.16998 | 0.0 | 0.38 Other | | 0.01156 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64129 ave 64129 max 64129 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128258 ave 128258 max 128258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128258 Ave neighs/atom = 64.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.008619053223, Press = 0.641654596038136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8400.8834 -8400.8834 -8489.7407 -8489.7407 343.88687 343.88687 23394.059 23394.059 1380.7816 1380.7816 46000 -8404.2449 -8404.2449 -8490.1856 -8490.1856 332.59953 332.59953 23404.438 23404.438 506.37516 506.37516 Loop time of 38.4798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.689 hours/ns, 25.988 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.253 | 38.253 | 38.253 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065667 | 0.065667 | 0.065667 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12976 | 0.12976 | 0.12976 | 0.0 | 0.34 Other | | 0.0318 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.972901154511, Press = -1.28721474854515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8404.2449 -8404.2449 -8490.1856 -8490.1856 332.59953 332.59953 23404.438 23404.438 506.37516 506.37516 47000 -8407.416 -8407.416 -8490.7857 -8490.7857 322.64936 322.64936 23446.092 23446.092 -2830.2052 -2830.2052 Loop time of 38.6684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.234 ns/day, 10.741 hours/ns, 25.861 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.408 | 38.408 | 38.408 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048676 | 0.048676 | 0.048676 | 0.0 | 0.13 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 0.41 Other | | 0.05165 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23412.7810579306 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0