# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413115501404*${_u_distance} variable latticeconst_converted equal 3.167413115501404*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1674131155014 Lattice spacing in x,y,z = 3.16741 3.16741 3.16741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6741 31.6741 31.6741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000285149 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_769176993156_000-files/b'coeff.Mo.meam.spline' Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0905924228 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0905924228*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0905924228 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, 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) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13548.672 -13548.672 -13634.755 -13634.755 333.15 333.15 31777.091 31777.091 2893.4781 2893.4781 1000 -13461.504 -13461.504 -13546.785 -13546.785 330.04499 330.04499 31915.297 31915.297 3052.2327 3052.2327 Loop time of 156.044 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.346 hours/ns, 6.408 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.89 | 155.89 | 155.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.07 Other | | 0.01179 | | | 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: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13461.504 -13461.504 -13546.785 -13546.785 330.04499 330.04499 31915.297 31915.297 3052.2327 3052.2327 2000 -13459.652 -13459.652 -13542.417 -13542.417 320.30969 320.30969 31929.937 31929.937 1918.9069 1918.9069 Loop time of 153.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.761 hours/ns, 6.496 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.81 | 153.81 | 153.81 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.084676 | 0.084676 | 0.084676 | 0.0 | 0.06 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134889 ave 134889 max 134889 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269778 ave 269778 max 269778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269778 Ave neighs/atom = 134.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13459.652 -13459.652 -13542.417 -13542.417 320.30969 320.30969 31929.937 31929.937 1918.9069 1918.9069 3000 -13463.403 -13463.403 -13551.63 -13551.63 341.4502 341.4502 31946.389 31946.389 -160.49724 -160.49724 Loop time of 150.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.671 hours/ns, 6.666 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.87 | 149.87 | 149.87 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.07 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4465 ave 4465 max 4465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134593 ave 134593 max 134593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269186 ave 269186 max 269186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269186 Ave neighs/atom = 134.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13463.403 -13463.403 -13551.63 -13551.63 341.4502 341.4502 31946.389 31946.389 -160.49724 -160.49724 4000 -13458.455 -13458.455 -13550.72 -13550.72 357.07538 357.07538 31955.593 31955.593 -425.75113 -425.75113 Loop time of 153.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.614 hours/ns, 6.518 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.29 | 153.29 | 153.29 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.083916 | 0.083916 | 0.083916 | 0.0 | 0.05 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269814 ave 269814 max 269814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269814 Ave neighs/atom = 134.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13458.455 -13458.455 -13550.72 -13550.72 357.07538 357.07538 31955.593 31955.593 -425.75113 -425.75113 5000 -13462.755 -13462.755 -13545.512 -13545.512 320.28058 320.28058 31925.286 31925.286 2642.7935 2642.7935 Loop time of 152.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.438 hours/ns, 6.546 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.65 | 152.65 | 152.65 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026524 | 0.026524 | 0.026524 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.084174 | 0.084174 | 0.084174 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269724 ave 269724 max 269724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269724 Ave neighs/atom = 134.862 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 326.955703047615, Press = -580.212399865063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13462.755 -13462.755 -13545.512 -13545.512 320.28058 320.28058 31925.286 31925.286 2642.7935 2642.7935 6000 -13460.443 -13460.443 -13547.334 -13547.334 336.27804 336.27804 31929.348 31929.348 1748.0592 1748.0592 Loop time of 148.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.582 ns/day, 41.246 hours/ns, 6.735 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.3 | 148.3 | 148.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.10 Other | | 0.01237 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269708 ave 269708 max 269708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269708 Ave neighs/atom = 134.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.944462391324, Press = -83.2053240824359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13460.443 -13460.443 -13547.334 -13547.334 336.27804 336.27804 31929.348 31929.348 1748.0592 1748.0592 7000 -13463.815 -13463.815 -13554.216 -13554.216 349.85881 349.85881 31942.536 31942.536 -95.533145 -95.533145 Loop time of 149.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.639 hours/ns, 6.671 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.74 | 149.74 | 149.74 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026637 | 0.026637 | 0.026637 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.098996 | 0.098996 | 0.098996 | 0.0 | 0.07 Other | | 0.03177 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134927 ave 134927 max 134927 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269854 ave 269854 max 269854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269854 Ave neighs/atom = 134.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.656697352411, Press = -15.7798760183562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13463.815 -13463.815 -13554.216 -13554.216 349.85881 349.85881 31942.536 31942.536 -95.533145 -95.533145 8000 -13461.112 -13461.112 -13544.623 -13544.623 323.19573 323.19573 31951.978 31951.978 140.90214 140.90214 Loop time of 151.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.569 ns/day, 42.205 hours/ns, 6.582 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.81 | 151.81 | 151.81 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026881 | 0.026881 | 0.026881 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.089855 | 0.089855 | 0.089855 | 0.0 | 0.06 Other | | 0.01204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135035 ave 135035 max 135035 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270070 ave 270070 max 270070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270070 Ave neighs/atom = 135.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.577893355567, Press = -9.55037505667083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13461.112 -13461.112 -13544.623 -13544.623 323.19573 323.19573 31951.978 31951.978 140.90214 140.90214 9000 -13465.424 -13465.424 -13549.192 -13549.192 324.19061 324.19061 31964.088 31964.088 -1181.0229 -1181.0229 Loop time of 152.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.303 hours/ns, 6.566 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.16 | 152.16 | 152.16 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026803 | 0.026803 | 0.026803 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088836 | 0.088836 | 0.088836 | 0.0 | 0.06 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134734 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269468 ave 269468 max 269468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269468 Ave neighs/atom = 134.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.515481699225, Press = -10.7822944243397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13465.424 -13465.424 -13549.192 -13549.192 324.19061 324.19061 31964.088 31964.088 -1181.0229 -1181.0229 10000 -13458.809 -13458.809 -13543.406 -13543.406 327.39919 327.39919 31968.743 31968.743 -914.27356 -914.27356 Loop time of 146.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.591 ns/day, 40.576 hours/ns, 6.846 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.95 | 145.95 | 145.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027009 | 0.027009 | 0.027009 | 0.0 | 0.02 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.088806 | 0.088806 | 0.088806 | 0.0 | 0.06 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269700 ave 269700 max 269700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269700 Ave neighs/atom = 134.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.891648845985, Press = -0.880662307852807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13458.809 -13458.809 -13543.406 -13543.406 327.39919 327.39919 31968.743 31968.743 -914.27356 -914.27356 11000 -13462.76 -13462.76 -13541.915 -13541.915 306.33674 306.33674 31978.399 31978.399 -1766.8282 -1766.8282 Loop time of 151.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.116 hours/ns, 6.596 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.47 | 151.47 | 151.47 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02711 | 0.02711 | 0.02711 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10892 | 0.10892 | 0.10892 | 0.0 | 0.07 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134618 ave 134618 max 134618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269236 ave 269236 max 269236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269236 Ave neighs/atom = 134.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.2061549092, Press = -5.84170549339126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13462.76 -13462.76 -13541.915 -13541.915 306.33674 306.33674 31978.399 31978.399 -1766.8282 -1766.8282 12000 -13460.049 -13460.049 -13539.429 -13539.429 307.20972 307.20972 31993.659 31993.659 -2513.0074 -2513.0074 Loop time of 155.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.113 hours/ns, 6.443 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.06 | 155.06 | 155.06 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02681 | 0.02681 | 0.02681 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.07 Other | | 0.01225 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4411 ave 4411 max 4411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134519 ave 134519 max 134519 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269038 ave 269038 max 269038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269038 Ave neighs/atom = 134.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.446722734495, Press = -10.1327157936409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13460.049 -13460.049 -13539.429 -13539.429 307.20972 307.20972 31993.659 31993.659 -2513.0074 -2513.0074 13000 -13463.911 -13463.911 -13550.075 -13550.075 333.46295 333.46295 31962.351 31962.351 -886.71635 -886.71635 Loop time of 161.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.534 ns/day, 44.911 hours/ns, 6.185 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.51 | 161.51 | 161.51 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.08 Other | | 0.01282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4513 ave 4513 max 4513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134348 ave 134348 max 134348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 268696 ave 268696 max 268696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 268696 Ave neighs/atom = 134.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.503176998406, Press = -2.79699253598856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13463.911 -13463.911 -13550.075 -13550.075 333.46295 333.46295 31962.351 31962.351 -886.71635 -886.71635 14000 -13458.36 -13458.36 -13545.639 -13545.639 337.78008 337.78008 31984.652 31984.652 -2462.4141 -2462.4141 Loop time of 155.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.119 hours/ns, 6.442 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.06 | 155.06 | 155.06 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028421 | 0.028421 | 0.028421 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.09 Other | | 0.01262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134765 ave 134765 max 134765 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269530 ave 269530 max 269530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269530 Ave neighs/atom = 134.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.542414630855, Press = -0.92140313055487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13458.36 -13458.36 -13545.639 -13545.639 337.78008 337.78008 31984.652 31984.652 -2462.4141 -2462.4141 15000 -13461.841 -13461.841 -13545.655 -13545.655 324.37091 324.37091 31986.559 31986.559 -2443.7748 -2443.7748 Loop time of 153.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.769 hours/ns, 6.495 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.84 | 153.84 | 153.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028361 | 0.028361 | 0.028361 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.092363 | 0.092363 | 0.092363 | 0.0 | 0.06 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269344 ave 269344 max 269344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269344 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.784269541863, Press = 1.13322308167179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13461.841 -13461.841 -13545.655 -13545.655 324.37091 324.37091 31986.559 31986.559 -2443.7748 -2443.7748 16000 -13461.133 -13461.133 -13546.003 -13546.003 328.45605 328.45605 31974.621 31974.621 -1834.8413 -1834.8413 Loop time of 154.977 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 43.049 hours/ns, 6.453 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.84 | 154.84 | 154.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028287 | 0.028287 | 0.028287 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.093527 | 0.093527 | 0.093527 | 0.0 | 0.06 Other | | 0.01248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134597 ave 134597 max 134597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269194 ave 269194 max 269194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269194 Ave neighs/atom = 134.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.801994165968, Press = -1.03189498968519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13461.133 -13461.133 -13546.003 -13546.003 328.45605 328.45605 31974.621 31974.621 -1834.8413 -1834.8413 17000 -13462.263 -13462.263 -13550.928 -13550.928 343.14204 343.14204 31958.494 31958.494 -782.04616 -782.04616 Loop time of 156.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.516 hours/ns, 6.383 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.53 | 156.53 | 156.53 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027999 | 0.027999 | 0.027999 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.090626 | 0.090626 | 0.090626 | 0.0 | 0.06 Other | | 0.01229 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134614 ave 134614 max 134614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269228 ave 269228 max 269228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269228 Ave neighs/atom = 134.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.94175835632, Press = 0.393526821157931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13462.263 -13462.263 -13550.928 -13550.928 343.14204 343.14204 31958.494 31958.494 -782.04616 -782.04616 18000 -13459.482 -13459.482 -13543.752 -13543.752 326.13102 326.13102 31971.722 31971.722 -1291.6171 -1291.6171 Loop time of 155.925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.312 hours/ns, 6.413 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.77 | 155.77 | 155.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048903 | 0.048903 | 0.048903 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.091203 | 0.091203 | 0.091203 | 0.0 | 0.06 Other | | 0.01281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4524 ave 4524 max 4524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134871 ave 134871 max 134871 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269742 ave 269742 max 269742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269742 Ave neighs/atom = 134.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.144913945979, Press = 1.16768019729517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13459.482 -13459.482 -13543.752 -13543.752 326.13102 326.13102 31971.722 31971.722 -1291.6171 -1291.6171 19000 -13463.685 -13463.685 -13548.694 -13548.694 328.99451 328.99451 31993.456 31993.456 -3345.8255 -3345.8255 Loop time of 154.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.561 ns/day, 42.785 hours/ns, 6.492 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.9 | 153.9 | 153.9 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028091 | 0.028091 | 0.028091 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09069 | 0.09069 | 0.09069 | 0.0 | 0.06 Other | | 0.01223 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134588 ave 134588 max 134588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269176 ave 269176 max 269176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269176 Ave neighs/atom = 134.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.25418798399, Press = 2.79727336124671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13463.685 -13463.685 -13548.694 -13548.694 328.99451 328.99451 31993.456 31993.456 -3345.8255 -3345.8255 20000 -13461.83 -13461.83 -13545.89 -13545.89 325.31877 325.31877 31984.738 31984.738 -2509.5074 -2509.5074 Loop time of 153.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.614 hours/ns, 6.518 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.28 | 153.28 | 153.28 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02851 | 0.02851 | 0.02851 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092931 | 0.092931 | 0.092931 | 0.0 | 0.06 Other | | 0.01282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4483 ave 4483 max 4483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134588 ave 134588 max 134588 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269176 ave 269176 max 269176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269176 Ave neighs/atom = 134.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.26594925347, Press = 2.39353692916743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13461.83 -13461.83 -13545.89 -13545.89 325.31877 325.31877 31984.738 31984.738 -2509.5074 -2509.5074 21000 -13463.121 -13463.121 -13545.501 -13545.501 318.82048 318.82048 31976.89 31976.89 -1919.5119 -1919.5119 Loop time of 160.485 on 1 procs for 1000 steps with 2000 atoms Performance: 0.538 ns/day, 44.579 hours/ns, 6.231 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.33 | 160.33 | 160.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027644 | 0.027644 | 0.027644 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.07 Other | | 0.01249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4400 ave 4400 max 4400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134677 ave 134677 max 134677 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269354 ave 269354 max 269354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269354 Ave neighs/atom = 134.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.065031751468, Press = 2.00207907145358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13463.121 -13463.121 -13545.501 -13545.501 318.82048 318.82048 31976.89 31976.89 -1919.5119 -1919.5119 22000 -13463.446 -13463.446 -13546.898 -13546.898 322.96549 322.96549 31961.228 31961.228 -806.23124 -806.23124 Loop time of 153.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.737 hours/ns, 6.500 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.68 | 153.68 | 153.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049184 | 0.049184 | 0.049184 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.07 Other | | 0.01319 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134573 ave 134573 max 134573 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269146 ave 269146 max 269146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269146 Ave neighs/atom = 134.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.107470460099, Press = 1.47771288867051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13463.446 -13463.446 -13546.898 -13546.898 322.96549 322.96549 31961.228 31961.228 -806.23124 -806.23124 23000 -13458.409 -13458.409 -13548.793 -13548.793 349.79331 349.79331 31953.84 31953.84 -15.851946 -15.851946 Loop time of 160.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.537 ns/day, 44.706 hours/ns, 6.213 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.79 | 160.79 | 160.79 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11244 | 0.11244 | 0.11244 | 0.0 | 0.07 Other | | 0.01261 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4454 ave 4454 max 4454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269424 ave 269424 max 269424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269424 Ave neighs/atom = 134.712 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.208376526465, Press = 0.517940767412773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13458.409 -13458.409 -13548.793 -13548.793 349.79331 349.79331 31953.84 31953.84 -15.851946 -15.851946 24000 -13465.862 -13465.862 -13550.36 -13550.36 327.01629 327.01629 31932.652 31932.652 911.95774 911.95774 Loop time of 154.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 42.982 hours/ns, 6.463 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.58 | 154.58 | 154.58 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029116 | 0.029116 | 0.029116 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.07 Other | | 0.01304 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269780 ave 269780 max 269780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269780 Ave neighs/atom = 134.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.119922459794, Press = 1.94932670650197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13465.862 -13465.862 -13550.36 -13550.36 327.01629 327.01629 31932.652 31932.652 911.95774 911.95774 25000 -13461.025 -13461.025 -13544.798 -13544.798 324.21037 324.21037 31933.936 31933.936 1671.5967 1671.5967 Loop time of 158.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.115 hours/ns, 6.297 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.68 | 158.68 | 158.68 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028955 | 0.028955 | 0.028955 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.091167 | 0.091167 | 0.091167 | 0.0 | 0.06 Other | | 0.01264 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134857 ave 134857 max 134857 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269714 ave 269714 max 269714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269714 Ave neighs/atom = 134.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.00456481374, Press = 2.06128989256541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13461.025 -13461.025 -13544.798 -13544.798 324.21037 324.21037 31933.936 31933.936 1671.5967 1671.5967 26000 -13463.392 -13463.392 -13547.262 -13547.262 324.58461 324.58461 31929.453 31929.453 1798.0444 1798.0444 Loop time of 156.716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.532 hours/ns, 6.381 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.56 | 156.56 | 156.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048383 | 0.048383 | 0.048383 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.092039 | 0.092039 | 0.092039 | 0.0 | 0.06 Other | | 0.01266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134706 ave 134706 max 134706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269412 ave 269412 max 269412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269412 Ave neighs/atom = 134.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.01291147314, Press = 3.75976616314058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13463.392 -13463.392 -13547.262 -13547.262 324.58461 324.58461 31929.453 31929.453 1798.0444 1798.0444 27000 -13460.716 -13460.716 -13544.918 -13544.918 325.87051 325.87051 31922.033 31922.033 2592.5884 2592.5884 Loop time of 156.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.362 hours/ns, 6.406 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.97 | 155.97 | 155.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028986 | 0.028986 | 0.028986 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092017 | 0.092017 | 0.092017 | 0.0 | 0.06 Other | | 0.01287 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134816 ave 134816 max 134816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269632 ave 269632 max 269632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269632 Ave neighs/atom = 134.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.014322185942, Press = 4.68334776872464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13460.716 -13460.716 -13544.918 -13544.918 325.87051 325.87051 31922.033 31922.033 2592.5884 2592.5884 28000 -13462.052 -13462.052 -13549.608 -13549.608 338.85185 338.85185 31941.884 31941.884 676.22794 676.22794 Loop time of 155.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.243 hours/ns, 6.424 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.51 | 155.51 | 155.51 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028794 | 0.028794 | 0.028794 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.08 Other | | 0.01301 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134776 ave 134776 max 134776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269552 ave 269552 max 269552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269552 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.022259140712, Press = 1.43507818126316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13462.052 -13462.052 -13549.608 -13549.608 338.85185 338.85185 31941.884 31941.884 676.22794 676.22794 29000 -13456.88 -13456.88 -13546.971 -13546.971 348.66174 348.66174 31949.927 31949.927 173.8898 173.8898 Loop time of 159.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.230 hours/ns, 6.280 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.07 | 159.07 | 159.07 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049397 | 0.049397 | 0.049397 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.09341 | 0.09341 | 0.09341 | 0.0 | 0.06 Other | | 0.01276 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4512 ave 4512 max 4512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269692 ave 269692 max 269692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269692 Ave neighs/atom = 134.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149618431981, Press = 1.71465818117524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13456.88 -13456.88 -13546.971 -13546.971 348.66174 348.66174 31949.927 31949.927 173.8898 173.8898 30000 -13462.845 -13462.845 -13552.696 -13552.696 347.73078 347.73078 31937.501 31937.501 708.04332 708.04332 Loop time of 156.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.532 hours/ns, 6.381 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.56 | 156.56 | 156.56 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11263 | 0.11263 | 0.11263 | 0.0 | 0.07 Other | | 0.01277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134750 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269500 ave 269500 max 269500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269500 Ave neighs/atom = 134.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.210758550417, Press = 1.88382565937673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13462.845 -13462.845 -13552.696 -13552.696 347.73078 347.73078 31937.501 31937.501 708.04332 708.04332 31000 -13459.236 -13459.236 -13546.111 -13546.111 336.21603 336.21603 31930.841 31930.841 1730.2137 1730.2137 Loop time of 157.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.842 hours/ns, 6.336 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.7 | 157.7 | 157.7 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091086 | 0.091086 | 0.091086 | 0.0 | 0.06 Other | | 0.01259 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4441 ave 4441 max 4441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134957 ave 134957 max 134957 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269914 ave 269914 max 269914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269914 Ave neighs/atom = 134.957 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.280474746097, Press = 2.2133528227213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13459.236 -13459.236 -13546.111 -13546.111 336.21603 336.21603 31930.841 31930.841 1730.2137 1730.2137 32000 -13461.679 -13461.679 -13547.961 -13547.961 333.92175 333.92175 31901.566 31901.566 3758.495 3758.495 Loop time of 149.164 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.434 hours/ns, 6.704 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.01 | 149.01 | 149.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10994 | 0.10994 | 0.10994 | 0.0 | 0.07 Other | | 0.01253 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134840 ave 134840 max 134840 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269680 ave 269680 max 269680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269680 Ave neighs/atom = 134.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.272493269311, Press = 2.72489127939578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13461.679 -13461.679 -13547.961 -13547.961 333.92175 333.92175 31901.566 31901.566 3758.495 3758.495 33000 -13459.822 -13459.822 -13545.446 -13545.446 331.37349 331.37349 31914.325 31914.325 3118.313 3118.313 Loop time of 156.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.515 hours/ns, 6.384 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.5 | 156.5 | 156.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029559 | 0.029559 | 0.029559 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.07 Other | | 0.01279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134918 ave 134918 max 134918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269836 ave 269836 max 269836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269836 Ave neighs/atom = 134.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.26770971963, Press = 2.0895233739654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13459.822 -13459.822 -13545.446 -13545.446 331.37349 331.37349 31914.325 31914.325 3118.313 3118.313 34000 -13464.391 -13464.391 -13548.237 -13548.237 324.48997 324.48997 31943.833 31943.833 383.17239 383.17239 Loop time of 157.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.774 hours/ns, 6.346 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.45 | 157.45 | 157.45 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090658 | 0.090658 | 0.090658 | 0.0 | 0.06 Other | | 0.01254 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4477 ave 4477 max 4477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134881 ave 134881 max 134881 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269762 ave 269762 max 269762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269762 Ave neighs/atom = 134.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.254783962446, Press = 1.19105281547384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13464.391 -13464.391 -13548.237 -13548.237 324.48997 324.48997 31943.833 31943.833 383.17239 383.17239 35000 -13462.837 -13462.837 -13548.25 -13548.25 330.55906 330.55906 31946.467 31946.467 392.79965 392.79965 Loop time of 157.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.673 hours/ns, 6.360 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.09 | 157.09 | 157.09 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028048 | 0.028048 | 0.028048 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.092473 | 0.092473 | 0.092473 | 0.0 | 0.06 Other | | 0.01246 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269666 ave 269666 max 269666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269666 Ave neighs/atom = 134.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.277423869325, Press = 0.56875495630526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13462.837 -13462.837 -13548.25 -13548.25 330.55906 330.55906 31946.467 31946.467 392.79965 392.79965 36000 -13460.187 -13460.187 -13547.848 -13547.848 339.25706 339.25706 31932.569 31932.569 1648.4355 1648.4355 Loop time of 153.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.726 hours/ns, 6.501 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.68 | 153.68 | 153.68 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028827 | 0.028827 | 0.028827 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092421 | 0.092421 | 0.092421 | 0.0 | 0.06 Other | | 0.01277 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134776 ave 134776 max 134776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269552 ave 269552 max 269552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269552 Ave neighs/atom = 134.776 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.312955031289, Press = 1.1683798910409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13460.187 -13460.187 -13547.848 -13547.848 339.25706 339.25706 31932.569 31932.569 1648.4355 1648.4355 37000 -13464.082 -13464.082 -13550.422 -13550.422 334.14382 334.14382 31906.706 31906.706 3194.5145 3194.5145 Loop time of 154.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.953 hours/ns, 6.467 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.5 | 154.5 | 154.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02826 | 0.02826 | 0.02826 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.091554 | 0.091554 | 0.091554 | 0.0 | 0.06 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4422 ave 4422 max 4422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269788 ave 269788 max 269788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269788 Ave neighs/atom = 134.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.321123510985, Press = 1.01266793919379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13464.082 -13464.082 -13550.422 -13550.422 334.14382 334.14382 31906.706 31906.706 3194.5145 3194.5145 38000 -13460.255 -13460.255 -13550.102 -13550.102 347.71615 347.71615 31921.936 31921.936 2152.1328 2152.1328 Loop time of 156.819 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.561 hours/ns, 6.377 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.69 | 156.69 | 156.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028963 | 0.028963 | 0.028963 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091855 | 0.091855 | 0.091855 | 0.0 | 0.06 Other | | 0.01278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135015 ave 135015 max 135015 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270030 ave 270030 max 270030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270030 Ave neighs/atom = 135.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.253816598316, Press = 0.807574948668536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13460.255 -13460.255 -13550.102 -13550.102 347.71615 347.71615 31921.936 31921.936 2152.1328 2152.1328 39000 -13464.787 -13464.787 -13548.404 -13548.404 323.60638 323.60638 31899.395 31899.395 3950.2944 3950.2944 Loop time of 155.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.245 hours/ns, 6.423 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.55 | 155.55 | 155.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.091465 | 0.091465 | 0.091465 | 0.0 | 0.06 Other | | 0.01303 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134953 ave 134953 max 134953 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269906 ave 269906 max 269906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269906 Ave neighs/atom = 134.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.203296676328, Press = 1.58221209179179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13464.787 -13464.787 -13548.404 -13548.404 323.60638 323.60638 31899.395 31899.395 3950.2944 3950.2944 40000 -13460.778 -13460.778 -13545.814 -13545.814 329.09859 329.09859 31915.705 31915.705 3094.3088 3094.3088 Loop time of 158.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.544 ns/day, 44.132 hours/ns, 6.294 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.74 | 158.74 | 158.74 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028567 | 0.028567 | 0.028567 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.092865 | 0.092865 | 0.092865 | 0.0 | 0.06 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134912 ave 134912 max 134912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269824 ave 269824 max 269824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269824 Ave neighs/atom = 134.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.193364510016, Press = 1.08939934794909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13460.778 -13460.778 -13545.814 -13545.814 329.09859 329.09859 31915.705 31915.705 3094.3088 3094.3088 41000 -13461.646 -13461.646 -13547.034 -13547.034 330.45869 330.45869 31942.654 31942.654 674.50109 674.50109 Loop time of 162.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.532 ns/day, 45.088 hours/ns, 6.161 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.16 | 162.16 | 162.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 0.02 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.11146 | 0.11146 | 0.11146 | 0.0 | 0.07 Other | | 0.01251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269716 ave 269716 max 269716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269716 Ave neighs/atom = 134.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.092464053834, Press = 0.216313813593316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13461.646 -13461.646 -13547.034 -13547.034 330.45869 330.45869 31942.654 31942.654 674.50109 674.50109 42000 -13459.514 -13459.514 -13546.891 -13546.891 338.15461 338.15461 31952.861 31952.861 342.8812 342.8812 Loop time of 153.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.564 ns/day, 42.521 hours/ns, 6.533 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.94 | 152.94 | 152.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027879 | 0.027879 | 0.027879 | 0.0 | 0.02 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.09037 | 0.09037 | 0.09037 | 0.0 | 0.06 Other | | 0.01259 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4392 ave 4392 max 4392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134784 ave 134784 max 134784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269568 ave 269568 max 269568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269568 Ave neighs/atom = 134.784 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.107630174673, Press = -0.245461028412762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13459.514 -13459.514 -13546.891 -13546.891 338.15461 338.15461 31952.861 31952.861 342.8812 342.8812 43000 -13459.33 -13459.33 -13545.122 -13545.122 332.02169 332.02169 31941.464 31941.464 939.87078 939.87078 Loop time of 159.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.196 hours/ns, 6.285 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.97 | 158.97 | 158.97 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028489 | 0.028489 | 0.028489 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09152 | 0.09152 | 0.09152 | 0.0 | 0.06 Other | | 0.01263 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134799 ave 134799 max 134799 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269598 ave 269598 max 269598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269598 Ave neighs/atom = 134.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31951.7999896796 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0