# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302531145513058*${_u_distance} variable latticeconst_converted equal 3.302531145513058*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30253114551306 Lattice spacing in x,y,z = 3.30253 3.30253 3.30253 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000266075 secs variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005 pair_coeff * * Ta mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36019.7559664343 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*1*${_u_distance}) variable V0_metal equal 36019.7559664343/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36019.7559664343*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36019.7559664343 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16104.256 -16104.256 -16180.003 -16180.003 293.15 293.15 36019.756 36019.756 2246.1676 2246.1676 1000 -16027.704 -16027.704 -16101.938 -16101.938 287.29439 287.29439 36135.178 36135.178 214.54815 214.54815 Loop time of 10.4436 on 1 procs for 1000 steps with 2000 atoms Performance: 8.273 ns/day, 2.901 hours/ns, 95.753 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.166 | 10.166 | 10.166 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081667 | 0.081667 | 0.081667 | 0.0 | 0.78 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18424 | 0.18424 | 0.18424 | 0.0 | 1.76 Other | | 0.01189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16027.704 -16027.704 -16101.938 -16101.938 287.29439 287.29439 36135.178 36135.178 214.54815 214.54815 2000 -16025.113 -16025.113 -16104.25 -16104.25 306.27032 306.27032 36216.275 36216.275 -3660.7428 -3660.7428 Loop time of 10.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 7.904 ns/day, 3.036 hours/ns, 91.487 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071439 | 0.071439 | 0.071439 | 0.0 | 0.65 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16523 | 0.16523 | 0.16523 | 0.0 | 1.51 Other | | 0.03182 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273218 ave 273218 max 273218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273218 Ave neighs/atom = 136.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16025.113 -16025.113 -16104.25 -16104.25 306.27032 306.27032 36216.275 36216.275 -3660.7428 -3660.7428 3000 -16028.504 -16028.504 -16111.752 -16111.752 322.17592 322.17592 36187.762 36187.762 -2516.4686 -2516.4686 Loop time of 10.8014 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.000 hours/ns, 92.580 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051156 | 0.051156 | 0.051156 | 0.0 | 0.47 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 1.14 Other | | 0.01165 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272788 ave 272788 max 272788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272788 Ave neighs/atom = 136.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16028.504 -16028.504 -16111.752 -16111.752 322.17592 322.17592 36187.762 36187.762 -2516.4686 -2516.4686 4000 -16025.714 -16025.714 -16102.192 -16102.192 295.97769 295.97769 36158.348 36158.348 -464.68391 -464.68391 Loop time of 10.9167 on 1 procs for 1000 steps with 2000 atoms Performance: 7.914 ns/day, 3.032 hours/ns, 91.603 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031186 | 0.031186 | 0.031186 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12514 | 0.12514 | 0.12514 | 0.0 | 1.15 Other | | 0.03178 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272684 ave 272684 max 272684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272684 Ave neighs/atom = 136.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16025.714 -16025.714 -16102.192 -16102.192 295.97769 295.97769 36158.348 36158.348 -464.68391 -464.68391 5000 -16029.643 -16029.643 -16102.429 -16102.429 281.69062 281.69062 36170.67 36170.67 -1650.0198 -1650.0198 Loop time of 10.0167 on 1 procs for 1000 steps with 2000 atoms Performance: 8.626 ns/day, 2.782 hours/ns, 99.834 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7281 | 9.7281 | 9.7281 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09163 | 0.09163 | 0.09163 | 0.0 | 0.91 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 1.65 Other | | 0.03159 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272956 ave 272956 max 272956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272956 Ave neighs/atom = 136.478 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.564821767752, Press = 66.7536956940789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16029.643 -16029.643 -16102.429 -16102.429 281.69062 281.69062 36170.67 36170.67 -1650.0198 -1650.0198 6000 -16025.232 -16025.232 -16103.398 -16103.398 302.50832 302.50832 36173.419 36173.419 -1594.2471 -1594.2471 Loop time of 10.7827 on 1 procs for 1000 steps with 2000 atoms Performance: 8.013 ns/day, 2.995 hours/ns, 92.741 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050832 | 0.050832 | 0.050832 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14783 | 0.14783 | 0.14783 | 0.0 | 1.37 Other | | 0.01175 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273010 ave 273010 max 273010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273010 Ave neighs/atom = 136.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.770310830106, Press = 40.5785693653589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16025.232 -16025.232 -16103.398 -16103.398 302.50832 302.50832 36173.419 36173.419 -1594.2471 -1594.2471 7000 -16023.349 -16023.349 -16102.826 -16102.826 307.58345 307.58345 36174.739 36174.739 -1173.3264 -1173.3264 Loop time of 11.0245 on 1 procs for 1000 steps with 2000 atoms Performance: 7.837 ns/day, 3.062 hours/ns, 90.707 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.652 | 10.652 | 10.652 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091655 | 0.091655 | 0.091655 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26898 | 0.26898 | 0.26898 | 0.0 | 2.44 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272930 ave 272930 max 272930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272930 Ave neighs/atom = 136.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.319719728019, Press = 16.7862345864499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16023.349 -16023.349 -16102.826 -16102.826 307.58345 307.58345 36174.739 36174.739 -1173.3264 -1173.3264 8000 -16028.59 -16028.59 -16102.637 -16102.637 286.56989 286.56989 36171.173 36171.173 -1487.6543 -1487.6543 Loop time of 11.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.770 ns/day, 3.089 hours/ns, 89.933 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.766 | 10.766 | 10.766 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091671 | 0.091671 | 0.091671 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.20949 | 0.20949 | 0.20949 | 0.0 | 1.88 Other | | 0.05189 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272964 ave 272964 max 272964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272964 Ave neighs/atom = 136.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.418509198605, Press = 11.8989654775671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16028.59 -16028.59 -16102.637 -16102.637 286.56989 286.56989 36171.173 36171.173 -1487.6543 -1487.6543 9000 -16027.395 -16027.395 -16103.473 -16103.473 294.43256 294.43256 36162.939 36162.939 -719.42451 -719.42451 Loop time of 10.8675 on 1 procs for 1000 steps with 2000 atoms Performance: 7.950 ns/day, 3.019 hours/ns, 92.017 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031025 | 0.031025 | 0.031025 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18722 | 0.18722 | 0.18722 | 0.0 | 1.72 Other | | 0.01159 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273016 ave 273016 max 273016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273016 Ave neighs/atom = 136.508 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.47757058667, Press = 7.18023859023531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16027.395 -16027.395 -16103.473 -16103.473 294.43256 294.43256 36162.939 36162.939 -719.42451 -719.42451 10000 -16030.748 -16030.748 -16105.053 -16105.053 287.57018 287.57018 36138.079 36138.079 142.69504 142.69504 Loop time of 8.15308 on 1 procs for 1000 steps with 2000 atoms Performance: 10.597 ns/day, 2.265 hours/ns, 122.653 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9618 | 7.9618 | 7.9618 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 0.38 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.82 Other | | 0.01179 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273022 ave 273022 max 273022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273022 Ave neighs/atom = 136.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.096949232506, Press = 5.08525079088731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16030.748 -16030.748 -16105.053 -16105.053 287.57018 287.57018 36138.079 36138.079 142.69504 142.69504 11000 -16028.871 -16028.871 -16101.929 -16101.929 282.74149 282.74149 36096.013 36096.013 2197.9547 2197.9547 Loop time of 9.27398 on 1 procs for 1000 steps with 2000 atoms Performance: 9.316 ns/day, 2.576 hours/ns, 107.829 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0739 | 9.0739 | 9.0739 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 1.37 Other | | 0.04176 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273048 ave 273048 max 273048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273048 Ave neighs/atom = 136.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.584873733662, Press = 6.25574257573349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16028.871 -16028.871 -16101.929 -16101.929 282.74149 282.74149 36096.013 36096.013 2197.9547 2197.9547 12000 -16031.283 -16031.283 -16105.715 -16105.715 288.05877 288.05877 36086.976 36086.976 2701.0954 2701.0954 Loop time of 10.3795 on 1 procs for 1000 steps with 2000 atoms Performance: 8.324 ns/day, 2.883 hours/ns, 96.344 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.088 | 10.088 | 10.088 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071493 | 0.071493 | 0.071493 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.208 | 0.208 | 0.208 | 0.0 | 2.00 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273230 ave 273230 max 273230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273230 Ave neighs/atom = 136.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.406418515612, Press = -0.74939453603989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16031.283 -16031.283 -16105.715 -16105.715 288.05877 288.05877 36086.976 36086.976 2701.0954 2701.0954 13000 -16025.754 -16025.754 -16101.077 -16101.077 291.51068 291.51068 36095.497 36095.497 2582.9774 2582.9774 Loop time of 8.61298 on 1 procs for 1000 steps with 2000 atoms Performance: 10.031 ns/day, 2.392 hours/ns, 116.104 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4605 | 8.4605 | 8.4605 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033273 | 0.033273 | 0.033273 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10735 | 0.10735 | 0.10735 | 0.0 | 1.25 Other | | 0.01187 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273180 ave 273180 max 273180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273180 Ave neighs/atom = 136.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.39194340211, Press = 3.55674639814575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16025.754 -16025.754 -16101.077 -16101.077 291.51068 291.51068 36095.497 36095.497 2582.9774 2582.9774 14000 -16028.351 -16028.351 -16105.237 -16105.237 297.55877 297.55877 36104.644 36104.644 1802.3142 1802.3142 Loop time of 8.19967 on 1 procs for 1000 steps with 2000 atoms Performance: 10.537 ns/day, 2.278 hours/ns, 121.956 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0105 | 8.0105 | 8.0105 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050434 | 0.050434 | 0.050434 | 0.0 | 0.62 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10737 | 0.10737 | 0.10737 | 0.0 | 1.31 Other | | 0.03131 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273286 ave 273286 max 273286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273286 Ave neighs/atom = 136.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.611108982599, Press = 1.3318052657386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16028.351 -16028.351 -16105.237 -16105.237 297.55877 297.55877 36104.644 36104.644 1802.3142 1802.3142 15000 -16025.561 -16025.561 -16103.302 -16103.302 300.86523 300.86523 36104.354 36104.354 2402.4735 2402.4735 Loop time of 8.20134 on 1 procs for 1000 steps with 2000 atoms Performance: 10.535 ns/day, 2.278 hours/ns, 121.931 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0165 | 8.0165 | 8.0165 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030982 | 0.030982 | 0.030982 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.57 Other | | 0.02506 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273054 ave 273054 max 273054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273054 Ave neighs/atom = 136.527 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.54974363734, Press = 4.07989306143803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16025.561 -16025.561 -16103.302 -16103.302 300.86523 300.86523 36104.354 36104.354 2402.4735 2402.4735 16000 -16032.299 -16032.299 -16107.724 -16107.724 291.90014 291.90014 36115.918 36115.918 1247.4936 1247.4936 Loop time of 9.81928 on 1 procs for 1000 steps with 2000 atoms Performance: 8.799 ns/day, 2.728 hours/ns, 101.840 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5869 | 9.5869 | 9.5869 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052954 | 0.052954 | 0.052954 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16783 | 0.16783 | 0.16783 | 0.0 | 1.71 Other | | 0.01157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273168 ave 273168 max 273168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273168 Ave neighs/atom = 136.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.453821960332, Press = 1.35324485647971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16032.299 -16032.299 -16107.724 -16107.724 291.90014 291.90014 36115.918 36115.918 1247.4936 1247.4936 17000 -16026.441 -16026.441 -16105.508 -16105.508 305.99523 305.99523 36167.763 36167.763 -698.06484 -698.06484 Loop time of 8.44336 on 1 procs for 1000 steps with 2000 atoms Performance: 10.233 ns/day, 2.345 hours/ns, 118.436 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2338 | 8.2338 | 8.2338 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030938 | 0.030938 | 0.030938 | 0.0 | 0.37 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12717 | 0.12717 | 0.12717 | 0.0 | 1.51 Other | | 0.05145 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272958 ave 272958 max 272958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272958 Ave neighs/atom = 136.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.38865046401, Press = 1.90561143453222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16026.441 -16026.441 -16105.508 -16105.508 305.99523 305.99523 36167.763 36167.763 -698.06484 -698.06484 18000 -16028.209 -16028.209 -16102.447 -16102.447 287.31121 287.31121 36185.453 36185.453 -2033.0909 -2033.0909 Loop time of 9.36731 on 1 procs for 1000 steps with 2000 atoms Performance: 9.224 ns/day, 2.602 hours/ns, 106.754 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1575 | 9.1575 | 9.1575 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050864 | 0.050864 | 0.050864 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12729 | 0.12729 | 0.12729 | 0.0 | 1.36 Other | | 0.03162 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5421 ave 5421 max 5421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272906 ave 272906 max 272906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272906 Ave neighs/atom = 136.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.518049594397, Press = -0.0178156151767672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16028.209 -16028.209 -16102.447 -16102.447 287.31121 287.31121 36185.453 36185.453 -2033.0909 -2033.0909 19000 -16030.617 -16030.617 -16103.893 -16103.893 283.58885 283.58885 36162.015 36162.015 -920.35423 -920.35423 Loop time of 8.83228 on 1 procs for 1000 steps with 2000 atoms Performance: 9.782 ns/day, 2.453 hours/ns, 113.221 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5831 | 8.5831 | 8.5831 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070501 | 0.070501 | 0.070501 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 1.89 Other | | 0.01159 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273108 ave 273108 max 273108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273108 Ave neighs/atom = 136.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.476264188196, Press = 0.393813036884611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16030.617 -16030.617 -16103.893 -16103.893 283.58885 283.58885 36162.015 36162.015 -920.35423 -920.35423 20000 -16025.497 -16025.497 -16103.629 -16103.629 302.37995 302.37995 36163.998 36163.998 -1087.1564 -1087.1564 Loop time of 7.92087 on 1 procs for 1000 steps with 2000 atoms Performance: 10.908 ns/day, 2.200 hours/ns, 126.249 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6899 | 7.6899 | 7.6899 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050754 | 0.050754 | 0.050754 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 2.13 Other | | 0.01165 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5419 ave 5419 max 5419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273038 ave 273038 max 273038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273038 Ave neighs/atom = 136.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.356059300492, Press = -0.770495370318991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16025.497 -16025.497 -16103.629 -16103.629 302.37995 302.37995 36163.998 36163.998 -1087.1564 -1087.1564 21000 -16029.551 -16029.551 -16103.027 -16103.027 284.35985 284.35985 36133.85 36133.85 451.78025 451.78025 Loop time of 9.23755 on 1 procs for 1000 steps with 2000 atoms Performance: 9.353 ns/day, 2.566 hours/ns, 108.254 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9862 | 8.9862 | 8.9862 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051291 | 0.051291 | 0.051291 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 1.82 Other | | 0.0318 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273004 ave 273004 max 273004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273004 Ave neighs/atom = 136.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.331172387704, Press = 1.11642166129564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16029.551 -16029.551 -16103.027 -16103.027 284.35985 284.35985 36133.85 36133.85 451.78025 451.78025 22000 -16026.487 -16026.487 -16101.962 -16101.962 292.09766 292.09766 36128.928 36128.928 778.02086 778.02086 Loop time of 7.67354 on 1 procs for 1000 steps with 2000 atoms Performance: 11.259 ns/day, 2.132 hours/ns, 130.318 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4842 | 7.4842 | 7.4842 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070701 | 0.070701 | 0.070701 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10718 | 0.10718 | 0.10718 | 0.0 | 1.40 Other | | 0.01138 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273106 ave 273106 max 273106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273106 Ave neighs/atom = 136.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.358288113548, Press = 2.36362245926244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16026.487 -16026.487 -16101.962 -16101.962 292.09766 292.09766 36128.928 36128.928 778.02086 778.02086 23000 -16029.456 -16029.456 -16104.144 -16104.144 289.0522 289.0522 36117.901 36117.901 1594.417 1594.417 Loop time of 10.0649 on 1 procs for 1000 steps with 2000 atoms Performance: 8.584 ns/day, 2.796 hours/ns, 99.355 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8344 | 9.8344 | 9.8344 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050882 | 0.050882 | 0.050882 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 1.67 Other | | 0.01162 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273110 ave 273110 max 273110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273110 Ave neighs/atom = 136.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.246535172265, Press = 2.1844652877013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16029.456 -16029.456 -16104.144 -16104.144 289.0522 289.0522 36117.901 36117.901 1594.417 1594.417 24000 -16028.401 -16028.401 -16102.938 -16102.938 288.46749 288.46749 36113.792 36113.792 1456.8795 1456.8795 Loop time of 6.9788 on 1 procs for 1000 steps with 2000 atoms Performance: 12.380 ns/day, 1.939 hours/ns, 143.291 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8086 | 6.8086 | 6.8086 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050268 | 0.050268 | 0.050268 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 1.55 Other | | 0.01147 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272994 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 136.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.06049761036, Press = 1.66933856315554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16028.401 -16028.401 -16102.938 -16102.938 288.46749 288.46749 36113.792 36113.792 1456.8795 1456.8795 25000 -16029.106 -16029.106 -16101.998 -16101.998 282.09831 282.09831 36099.478 36099.478 2497.6287 2497.6287 Loop time of 8.19666 on 1 procs for 1000 steps with 2000 atoms Performance: 10.541 ns/day, 2.277 hours/ns, 122.001 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0261 | 8.0261 | 8.0261 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050735 | 0.050735 | 0.050735 | 0.0 | 0.62 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 1.32 Other | | 0.01159 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273204 ave 273204 max 273204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273204 Ave neighs/atom = 136.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.088870343979, Press = 1.20647487960311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16029.106 -16029.106 -16101.998 -16101.998 282.09831 282.09831 36099.478 36099.478 2497.6287 2497.6287 26000 -16024.149 -16024.149 -16101.567 -16101.567 299.61858 299.61858 36096.028 36096.028 2745.3084 2745.3084 Loop time of 8.55154 on 1 procs for 1000 steps with 2000 atoms Performance: 10.103 ns/day, 2.375 hours/ns, 116.938 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4007 | 8.4007 | 8.4007 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030798 | 0.030798 | 0.030798 | 0.0 | 0.36 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088423 | 0.088423 | 0.088423 | 0.0 | 1.03 Other | | 0.03162 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273166 ave 273166 max 273166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273166 Ave neighs/atom = 136.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.189610321224, Press = 2.55087029609736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16024.149 -16024.149 -16101.567 -16101.567 299.61858 299.61858 36096.028 36096.028 2745.3084 2745.3084 27000 -16027.54 -16027.54 -16103.861 -16103.861 295.37044 295.37044 36091.012 36091.012 2832.37 2832.37 Loop time of 7.66785 on 1 procs for 1000 steps with 2000 atoms Performance: 11.268 ns/day, 2.130 hours/ns, 130.415 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4369 | 7.4369 | 7.4369 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050864 | 0.050864 | 0.050864 | 0.0 | 0.66 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 2.20 Other | | 0.01163 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273242 ave 273242 max 273242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273242 Ave neighs/atom = 136.621 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.285519777053, Press = 3.18724433026285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16027.54 -16027.54 -16103.861 -16103.861 295.37044 295.37044 36091.012 36091.012 2832.37 2832.37 28000 -16028.904 -16028.904 -16102.947 -16102.947 286.55247 286.55247 36111.575 36111.575 1579.8357 1579.8357 Loop time of 10.5257 on 1 procs for 1000 steps with 2000 atoms Performance: 8.208 ns/day, 2.924 hours/ns, 95.006 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.245 | 10.245 | 10.245 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21859 | 0.21859 | 0.21859 | 0.0 | 2.08 Other | | 0.03164 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273174 ave 273174 max 273174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273174 Ave neighs/atom = 136.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.244768125798, Press = 2.59634248674847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16028.904 -16028.904 -16102.947 -16102.947 286.55247 286.55247 36111.575 36111.575 1579.8357 1579.8357 29000 -16026.412 -16026.412 -16104.014 -16104.014 300.32855 300.32855 36123.67 36123.67 973.50058 973.50058 Loop time of 8.7585 on 1 procs for 1000 steps with 2000 atoms Performance: 9.865 ns/day, 2.433 hours/ns, 114.175 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4881 | 8.4881 | 8.4881 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050303 | 0.050303 | 0.050303 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20858 | 0.20858 | 0.20858 | 0.0 | 2.38 Other | | 0.01147 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273080 ave 273080 max 273080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273080 Ave neighs/atom = 136.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.181612167746, Press = 1.97269243779149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16026.412 -16026.412 -16104.014 -16104.014 300.32855 300.32855 36123.67 36123.67 973.50058 973.50058 30000 -16027.748 -16027.748 -16102.411 -16102.411 288.95037 288.95037 36178.888 36178.888 -1782.7319 -1782.7319 Loop time of 9.06514 on 1 procs for 1000 steps with 2000 atoms Performance: 9.531 ns/day, 2.518 hours/ns, 110.313 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8328 | 8.8328 | 8.8328 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050972 | 0.050972 | 0.050972 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 1.65 Other | | 0.03146 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273056 ave 273056 max 273056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273056 Ave neighs/atom = 136.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.14896241872, Press = 2.32489759641321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16027.748 -16027.748 -16102.411 -16102.411 288.95037 288.95037 36178.888 36178.888 -1782.7319 -1782.7319 31000 -16029.1 -16029.1 -16105.268 -16105.268 294.77928 294.77928 36182.348 36182.348 -2012.1328 -2012.1328 Loop time of 8.07795 on 1 procs for 1000 steps with 2000 atoms Performance: 10.696 ns/day, 2.244 hours/ns, 123.794 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9283 | 7.9283 | 7.9283 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050224 | 0.050224 | 0.050224 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087824 | 0.087824 | 0.087824 | 0.0 | 1.09 Other | | 0.0116 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272836 ave 272836 max 272836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272836 Ave neighs/atom = 136.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122933057155, Press = 2.30391469472725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16029.1 -16029.1 -16105.268 -16105.268 294.77928 294.77928 36182.348 36182.348 -2012.1328 -2012.1328 32000 -16027.892 -16027.892 -16103.731 -16103.731 293.50429 293.50429 36207.974 36207.974 -3216.2076 -3216.2076 Loop time of 8.05747 on 1 procs for 1000 steps with 2000 atoms Performance: 10.723 ns/day, 2.238 hours/ns, 124.108 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8265 | 7.8265 | 7.8265 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16884 | 0.16884 | 0.16884 | 0.0 | 2.10 Other | | 0.03155 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272816 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 136.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.051103672779, Press = 0.4467616965616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16027.892 -16027.892 -16103.731 -16103.731 293.50429 293.50429 36207.974 36207.974 -3216.2076 -3216.2076 33000 -16030.318 -16030.318 -16102.167 -16102.167 278.06525 278.06525 36197.156 36197.156 -2778.1733 -2778.1733 Loop time of 9.92158 on 1 procs for 1000 steps with 2000 atoms Performance: 8.708 ns/day, 2.756 hours/ns, 100.790 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6707 | 9.6707 | 9.6707 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07068 | 0.07068 | 0.07068 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 1.50 Other | | 0.03157 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5410 ave 5410 max 5410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272832 ave 272832 max 272832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272832 Ave neighs/atom = 136.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.059689805705, Press = 1.29197546685806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16030.318 -16030.318 -16102.167 -16102.167 278.06525 278.06525 36197.156 36197.156 -2778.1733 -2778.1733 34000 -16027.064 -16027.064 -16101.959 -16101.959 289.85205 289.85205 36164.676 36164.676 -890.28784 -890.28784 Loop time of 9.27067 on 1 procs for 1000 steps with 2000 atoms Performance: 9.320 ns/day, 2.575 hours/ns, 107.867 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0392 | 9.0392 | 9.0392 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091423 | 0.091423 | 0.091423 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 1.17 Other | | 0.03175 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272948 ave 272948 max 272948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272948 Ave neighs/atom = 136.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.968000363245, Press = 1.64861162357054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16027.064 -16027.064 -16101.959 -16101.959 289.85205 289.85205 36164.676 36164.676 -890.28784 -890.28784 35000 -16031.256 -16031.256 -16107.528 -16107.528 295.1814 295.1814 36151.513 36151.513 -544.87951 -544.87951 Loop time of 8.48971 on 1 procs for 1000 steps with 2000 atoms Performance: 10.177 ns/day, 2.358 hours/ns, 117.790 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2976 | 8.2976 | 8.2976 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031753 | 0.031753 | 0.031753 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12826 | 0.12826 | 0.12826 | 0.0 | 1.51 Other | | 0.03202 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272974 ave 272974 max 272974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272974 Ave neighs/atom = 136.487 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.950590317175, Press = 2.55815377537657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16031.256 -16031.256 -16107.528 -16107.528 295.1814 295.1814 36151.513 36151.513 -544.87951 -544.87951 36000 -16025.972 -16025.972 -16102.377 -16102.377 295.69643 295.69643 36175.951 36175.951 -1433.533 -1433.533 Loop time of 7.74123 on 1 procs for 1000 steps with 2000 atoms Performance: 11.161 ns/day, 2.150 hours/ns, 129.178 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5361 | 7.5361 | 7.5361 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050591 | 0.050591 | 0.050591 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14295 | 0.14295 | 0.14295 | 0.0 | 1.85 Other | | 0.01154 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272854 ave 272854 max 272854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272854 Ave neighs/atom = 136.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917744301751, Press = 2.67322417473451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16025.972 -16025.972 -16102.377 -16102.377 295.69643 295.69643 36175.951 36175.951 -1433.533 -1433.533 37000 -16030.217 -16030.217 -16103.868 -16103.868 285.03513 285.03513 36198.263 36198.263 -2899.9344 -2899.9344 Loop time of 7.33879 on 1 procs for 1000 steps with 2000 atoms Performance: 11.773 ns/day, 2.039 hours/ns, 136.262 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1696 | 7.1696 | 7.1696 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030607 | 0.030607 | 0.030607 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 1.73 Other | | 0.01149 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272964 ave 272964 max 272964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272964 Ave neighs/atom = 136.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.948415526527, Press = 2.91301631461996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16030.217 -16030.217 -16103.868 -16103.868 285.03513 285.03513 36198.263 36198.263 -2899.9344 -2899.9344 38000 -16027.401 -16027.401 -16104.174 -16104.174 297.11944 297.11944 36144.796 36144.796 -31.081145 -31.081145 Loop time of 7.69314 on 1 procs for 1000 steps with 2000 atoms Performance: 11.231 ns/day, 2.137 hours/ns, 129.986 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5037 | 7.5037 | 7.5037 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12708 | 0.12708 | 0.12708 | 0.0 | 1.65 Other | | 0.03148 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272828 ave 272828 max 272828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272828 Ave neighs/atom = 136.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.97802433435, Press = 2.39497921796133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16027.401 -16027.401 -16104.174 -16104.174 297.11944 297.11944 36144.796 36144.796 -31.081145 -31.081145 39000 -16029.548 -16029.548 -16104.966 -16104.966 291.87665 291.87665 36120.712 36120.712 1216.8158 1216.8158 Loop time of 8.37781 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.363 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1688 | 8.1688 | 8.1688 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 1.08 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10707 | 0.10707 | 0.10707 | 0.0 | 1.28 Other | | 0.01144 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273004 ave 273004 max 273004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273004 Ave neighs/atom = 136.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.95424936227, Press = 1.17286918741236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16029.548 -16029.548 -16104.966 -16104.966 291.87665 291.87665 36120.712 36120.712 1216.8158 1216.8158 40000 -16027.157 -16027.157 -16101.308 -16101.308 286.9719 286.9719 36117.263 36117.263 1605.8498 1605.8498 Loop time of 8.2752 on 1 procs for 1000 steps with 2000 atoms Performance: 10.441 ns/day, 2.299 hours/ns, 120.843 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0652 | 8.0652 | 8.0652 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050436 | 0.050436 | 0.050436 | 0.0 | 0.61 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.14814 | 0.14814 | 0.14814 | 0.0 | 1.79 Other | | 0.01143 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272994 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 136.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.885872222837, Press = 0.569831368972796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16027.157 -16027.157 -16101.308 -16101.308 286.9719 286.9719 36117.263 36117.263 1605.8498 1605.8498 41000 -16028.548 -16028.548 -16105.029 -16105.029 295.98968 295.98968 36135.09 36135.09 632.9966 632.9966 Loop time of 6.98701 on 1 procs for 1000 steps with 2000 atoms Performance: 12.366 ns/day, 1.941 hours/ns, 143.123 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8368 | 6.8368 | 6.8368 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050373 | 0.050373 | 0.050373 | 0.0 | 0.72 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088315 | 0.088315 | 0.088315 | 0.0 | 1.26 Other | | 0.01145 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273110 ave 273110 max 273110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273110 Ave neighs/atom = 136.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.934146014605, Press = 0.939608497279245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16028.548 -16028.548 -16105.029 -16105.029 295.98968 295.98968 36135.09 36135.09 632.9966 632.9966 42000 -16026.171 -16026.171 -16101.624 -16101.624 292.00885 292.00885 36157.085 36157.085 -197.67922 -197.67922 Loop time of 8.69169 on 1 procs for 1000 steps with 2000 atoms Performance: 9.941 ns/day, 2.414 hours/ns, 115.052 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5425 | 8.5425 | 8.5425 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030506 | 0.030506 | 0.030506 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10709 | 0.10709 | 0.10709 | 0.0 | 1.23 Other | | 0.01154 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272950 ave 272950 max 272950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272950 Ave neighs/atom = 136.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.904791321631, Press = 0.280215064459279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16026.171 -16026.171 -16101.624 -16101.624 292.00885 292.00885 36157.085 36157.085 -197.67922 -197.67922 43000 -16028.261 -16028.261 -16102.073 -16102.073 285.66168 285.66168 36145.684 36145.684 222.96543 222.96543 Loop time of 7.68957 on 1 procs for 1000 steps with 2000 atoms Performance: 11.236 ns/day, 2.136 hours/ns, 130.046 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4729 | 7.4729 | 7.4729 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050669 | 0.050669 | 0.050669 | 0.0 | 0.66 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13434 | 0.13434 | 0.13434 | 0.0 | 1.75 Other | | 0.03159 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272934 ave 272934 max 272934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272934 Ave neighs/atom = 136.467 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 36145.3867985716 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0