# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639087498188019*${_u_distance} variable latticeconst_converted equal 3.639087498188019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908749818802 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.2822398585 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*1*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.2822398585*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.2822398585 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13001.609 -13001.609 -13132.465 -13132.465 253.15 253.15 48192.282 48192.282 2900.2023 2900.2023 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95833 259.95833 48525.908 48525.908 1996.7269 1996.7269 Loop time of 26.9806 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.495 hours/ns, 37.064 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.623 | 26.623 | 26.623 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073177 | 0.073177 | 0.073177 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24269 | 0.24269 | 0.24269 | 0.0 | 0.90 Other | | 0.04171 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12862.079 -12862.079 -12996.455 -12996.455 259.95833 259.95833 48525.908 48525.908 1996.7269 1996.7269 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.8778 241.8778 48633.582 48633.582 -1591.9341 -1591.9341 Loop time of 31.2513 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.681 hours/ns, 31.999 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.64 | 30.64 | 30.64 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.41564 | 0.41564 | 0.41564 | 0.0 | 1.33 Other | | 0.0417 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709592 ave 709592 max 709592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709592 Ave neighs/atom = 177.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12872.033 -12872.033 -12997.062 -12997.062 241.8778 241.8778 48633.582 48633.582 -1591.9341 -1591.9341 3000 -12868.047 -12868.047 -12991.927 -12991.927 239.65428 239.65428 48584.65 48584.65 221.26286 221.26286 Loop time of 33.6221 on 1 procs for 1000 steps with 4000 atoms Performance: 2.570 ns/day, 9.339 hours/ns, 29.742 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33 | 33 | 33 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14377 | 0.14377 | 0.14377 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45632 | 0.45632 | 0.45632 | 0.0 | 1.36 Other | | 0.02175 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708650 ave 708650 max 708650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708650 Ave neighs/atom = 177.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12868.047 -12868.047 -12991.927 -12991.927 239.65428 239.65428 48584.65 48584.65 221.26286 221.26286 4000 -12868.906 -12868.906 -13006.812 -13006.812 266.78777 266.78777 48579.616 48579.616 -460.10016 -460.10016 Loop time of 35.6324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.425 ns/day, 9.898 hours/ns, 28.064 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.236 | 35.236 | 35.236 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26563 | 0.26563 | 0.26563 | 0.0 | 0.75 Other | | 0.02181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709140 ave 709140 max 709140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709140 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12868.906 -12868.906 -13006.812 -13006.812 266.78777 266.78777 48579.616 48579.616 -460.10016 -460.10016 5000 -12870.312 -12870.312 -13005.156 -13005.156 260.8663 260.8663 48638.214 48638.214 -1886.4129 -1886.4129 Loop time of 41.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.483 hours/ns, 24.190 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.736 | 40.736 | 40.736 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093515 | 0.093515 | 0.093515 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.48688 | 0.48688 | 0.48688 | 0.0 | 1.18 Other | | 0.02191 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708380 ave 708380 max 708380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708380 Ave neighs/atom = 177.095 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 248.073373391952, Press = 460.940462248735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12870.312 -12870.312 -13005.156 -13005.156 260.8663 260.8663 48638.214 48638.214 -1886.4129 -1886.4129 6000 -12866.9 -12866.9 -12996.348 -12996.348 250.42714 250.42714 48570.744 48570.744 391.78572 391.78572 Loop time of 41.3542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.089 ns/day, 11.487 hours/ns, 24.181 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.885 | 40.885 | 40.885 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095479 | 0.095479 | 0.095479 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35227 | 0.35227 | 0.35227 | 0.0 | 0.85 Other | | 0.02179 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708362 ave 708362 max 708362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708362 Ave neighs/atom = 177.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.531377529197, Press = -16.4419250681989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12866.9 -12866.9 -12996.348 -12996.348 250.42714 250.42714 48570.744 48570.744 391.78572 391.78572 7000 -12871.364 -12871.364 -12999.462 -12999.462 247.81393 247.81393 48543.271 48543.271 1086.0066 1086.0066 Loop time of 45.2591 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.548 | 44.548 | 44.548 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4942 | 0.4942 | 0.4942 | 0.0 | 1.09 Other | | 0.06222 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709114 ave 709114 max 709114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709114 Ave neighs/atom = 177.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.893728247683, Press = 37.1375467673595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12871.364 -12871.364 -12999.462 -12999.462 247.81393 247.81393 48543.271 48543.271 1086.0066 1086.0066 8000 -12867.517 -12867.517 -12997.476 -12997.476 251.41543 251.41543 48556.983 48556.983 789.70599 789.70599 Loop time of 44.0774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.244 hours/ns, 22.687 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.203 | 43.203 | 43.203 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.62151 | 0.62151 | 0.62151 | 0.0 | 1.41 Other | | 0.07253 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709280 ave 709280 max 709280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709280 Ave neighs/atom = 177.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930194554599, Press = 29.3398296201202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12867.517 -12867.517 -12997.476 -12997.476 251.41543 251.41543 48556.983 48556.983 789.70599 789.70599 9000 -12870.445 -12870.445 -12999.835 -12999.835 250.3152 250.3152 48585.014 48585.014 -293.27338 -293.27338 Loop time of 42.3388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.761 hours/ns, 23.619 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.659 | 41.659 | 41.659 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46335 | 0.46335 | 0.46335 | 0.0 | 1.09 Other | | 0.04201 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709210 ave 709210 max 709210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709210 Ave neighs/atom = 177.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.981659641442, Press = 15.264847649894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12870.445 -12870.445 -12999.835 -12999.835 250.3152 250.3152 48585.014 48585.014 -293.27338 -293.27338 10000 -12869.171 -12869.171 -12999.582 -12999.582 252.2889 252.2889 48608.613 48608.613 -864.63443 -864.63443 Loop time of 45.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.663 hours/ns, 21.937 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.735 | 44.735 | 44.735 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19794 | 0.19794 | 0.19794 | 0.0 | 0.43 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.54952 | 0.54952 | 0.54952 | 0.0 | 1.21 Other | | 0.1024 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708750 ave 708750 max 708750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708750 Ave neighs/atom = 177.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.250062935776, Press = 5.48736138372611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12869.171 -12869.171 -12999.582 -12999.582 252.2889 252.2889 48608.613 48608.613 -864.63443 -864.63443 11000 -12867.31 -12867.31 -12997.815 -12997.815 252.46968 252.46968 48636.665 48636.665 -1475.3338 -1475.3338 Loop time of 46.3503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.864 ns/day, 12.875 hours/ns, 21.575 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.441 | 45.441 | 45.441 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.6326 | 0.6326 | 0.6326 | 0.0 | 1.36 Other | | 0.1222 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708612 ave 708612 max 708612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708612 Ave neighs/atom = 177.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.270901861686, Press = 7.26571162130422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12867.31 -12867.31 -12997.815 -12997.815 252.46968 252.46968 48636.665 48636.665 -1475.3338 -1475.3338 12000 -12864.553 -12864.553 -12999.456 -12999.456 260.9793 260.9793 48589.437 48589.437 -115.51193 -115.51193 Loop time of 46.8331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.009 hours/ns, 21.352 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.082 | 46.082 | 46.082 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17528 | 0.17528 | 0.17528 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5538 | 0.5538 | 0.5538 | 0.0 | 1.18 Other | | 0.02224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708572 ave 708572 max 708572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708572 Ave neighs/atom = 177.143 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.33006273722, Press = 3.5290526420825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12864.553 -12864.553 -12999.456 -12999.456 260.9793 260.9793 48589.437 48589.437 -115.51193 -115.51193 13000 -12869.125 -12869.125 -12997.548 -12997.548 248.44258 248.44258 48563.564 48563.564 583.83907 583.83907 Loop time of 46.4018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.862 ns/day, 12.889 hours/ns, 21.551 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.616 | 45.616 | 45.616 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19442 | 0.19442 | 0.19442 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54962 | 0.54962 | 0.54962 | 0.0 | 1.18 Other | | 0.04185 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708740 ave 708740 max 708740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708740 Ave neighs/atom = 177.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.539297476751, Press = 8.93613353770994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12869.125 -12869.125 -12997.548 -12997.548 248.44258 248.44258 48563.564 48563.564 583.83907 583.83907 14000 -12865.558 -12865.558 -13000.57 -13000.57 261.19037 261.19037 48624.634 48624.634 -1212.923 -1212.923 Loop time of 43.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.097 hours/ns, 22.962 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.954 | 42.954 | 42.954 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38023 | 0.38023 | 0.38023 | 0.0 | 0.87 Other | | 0.08201 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708974 ave 708974 max 708974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708974 Ave neighs/atom = 177.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.497208872421, Press = 9.80553909547731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12865.558 -12865.558 -13000.57 -13000.57 261.19037 261.19037 48624.634 48624.634 -1212.923 -1212.923 15000 -12869.29 -12869.29 -12999.14 -12999.14 251.20391 251.20391 48640.148 48640.148 -1742.478 -1742.478 Loop time of 44.11 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.253 hours/ns, 22.671 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.332 | 43.332 | 43.332 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.54189 | 0.54189 | 0.54189 | 0.0 | 1.23 Other | | 0.1021 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708526 ave 708526 max 708526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708526 Ave neighs/atom = 177.131 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.461100880911, Press = 3.34069644493514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12869.29 -12869.29 -12999.14 -12999.14 251.20391 251.20391 48640.148 48640.148 -1742.478 -1742.478 16000 -12870.751 -12870.751 -13001.689 -13001.689 253.30891 253.30891 48605.568 48605.568 -963.38524 -963.38524 Loop time of 42.527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.813 hours/ns, 23.514 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.728 | 41.728 | 41.728 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2342 | 0.2342 | 0.2342 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50245 | 0.50245 | 0.50245 | 0.0 | 1.18 Other | | 0.06222 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708582 ave 708582 max 708582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708582 Ave neighs/atom = 177.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.288614620971, Press = 3.38118509118359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12870.751 -12870.751 -13001.689 -13001.689 253.30891 253.30891 48605.568 48605.568 -963.38524 -963.38524 17000 -12869.286 -12869.286 -13002.078 -13002.078 256.89426 256.89426 48608.274 48608.274 -973.67803 -973.67803 Loop time of 42.1696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.714 hours/ns, 23.714 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.581 | 41.581 | 41.581 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39221 | 0.39221 | 0.39221 | 0.0 | 0.93 Other | | 0.04178 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708318 ave 708318 max 708318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708318 Ave neighs/atom = 177.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.221254383042, Press = 1.9776521098142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12869.286 -12869.286 -13002.078 -13002.078 256.89426 256.89426 48608.274 48608.274 -973.67803 -973.67803 18000 -12865.774 -12865.774 -12999.091 -12999.091 257.91084 257.91084 48593.045 48593.045 -208.34679 -208.34679 Loop time of 42.9866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.941 hours/ns, 23.263 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.189 | 42.189 | 42.189 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11376 | 0.11376 | 0.11376 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.64198 | 0.64198 | 0.64198 | 0.0 | 1.49 Other | | 0.04192 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708582 ave 708582 max 708582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708582 Ave neighs/atom = 177.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.164109138024, Press = -0.866356503569076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12865.774 -12865.774 -12999.091 -12999.091 257.91084 257.91084 48593.045 48593.045 -208.34679 -208.34679 19000 -12869.995 -12869.995 -12999.55 -12999.55 250.63403 250.63403 48543.511 48543.511 1070.7739 1070.7739 Loop time of 42.8073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.891 hours/ns, 23.361 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.129 | 42.129 | 42.129 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45197 | 0.45197 | 0.45197 | 0.0 | 1.06 Other | | 0.07197 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708848 ave 708848 max 708848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708848 Ave neighs/atom = 177.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.210717892153, Press = 3.5006362019885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12869.995 -12869.995 -12999.55 -12999.55 250.63403 250.63403 48543.511 48543.511 1070.7739 1070.7739 20000 -12868.443 -12868.443 -12998.818 -12998.818 252.21849 252.21849 48586.452 48586.452 -161.97239 -161.97239 Loop time of 43.7083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.141 hours/ns, 22.879 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.938 | 42.938 | 42.938 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21525 | 0.21525 | 0.21525 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49256 | 0.49256 | 0.49256 | 0.0 | 1.13 Other | | 0.06232 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709194 ave 709194 max 709194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709194 Ave neighs/atom = 177.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.283585751286, Press = 3.61569502107133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12868.443 -12868.443 -12998.818 -12998.818 252.21849 252.21849 48586.452 48586.452 -161.97239 -161.97239 21000 -12866.26 -12866.26 -13000.219 -13000.219 259.1518 259.1518 48543.644 48543.644 950.72272 950.72272 Loop time of 41.8294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.619 hours/ns, 23.907 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.311 | 41.311 | 41.311 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074271 | 0.074271 | 0.074271 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36223 | 0.36223 | 0.36223 | 0.0 | 0.87 Other | | 0.08219 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708644 ave 708644 max 708644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708644 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.282974488318, Press = 2.5119126903913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12866.26 -12866.26 -13000.219 -13000.219 259.1518 259.1518 48543.644 48543.644 950.72272 950.72272 22000 -12869.942 -12869.942 -13001.351 -13001.351 254.221 254.221 48531.996 48531.996 1099.6329 1099.6329 Loop time of 41.737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.594 hours/ns, 23.960 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.153 | 41.153 | 41.153 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39684 | 0.39684 | 0.39684 | 0.0 | 0.95 Other | | 0.06211 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709018 ave 709018 max 709018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709018 Ave neighs/atom = 177.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.280901579375, Press = 3.57395157216317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12869.942 -12869.942 -13001.351 -13001.351 254.221 254.221 48531.996 48531.996 1099.6329 1099.6329 23000 -12869.443 -12869.443 -12999.556 -12999.556 251.71147 251.71147 48585.681 48585.681 -369.29002 -369.29002 Loop time of 42.6667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.852 hours/ns, 23.438 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.786 | 41.786 | 41.786 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.66457 | 0.66457 | 0.66457 | 0.0 | 1.56 Other | | 0.1021 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708760 ave 708760 max 708760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708760 Ave neighs/atom = 177.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268029209671, Press = 2.54229560408757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12869.443 -12869.443 -12999.556 -12999.556 251.71147 251.71147 48585.681 48585.681 -369.29002 -369.29002 24000 -12870.915 -12870.915 -12998.655 -12998.655 247.12206 247.12206 48627.058 48627.058 -1403.6564 -1403.6564 Loop time of 42.4335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.787 hours/ns, 23.566 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.686 | 41.686 | 41.686 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51117 | 0.51117 | 0.51117 | 0.0 | 1.20 Other | | 0.04182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708668 ave 708668 max 708668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708668 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.227763833575, Press = 2.05358605519363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12870.915 -12870.915 -12998.655 -12998.655 247.12206 247.12206 48627.058 48627.058 -1403.6564 -1403.6564 25000 -12866.137 -12866.137 -12996.885 -12996.885 252.94139 252.94139 48658.293 48658.293 -2045.1885 -2045.1885 Loop time of 42.0508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.681 hours/ns, 23.781 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.513 | 41.513 | 41.513 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093602 | 0.093602 | 0.093602 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38221 | 0.38221 | 0.38221 | 0.0 | 0.91 Other | | 0.06194 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708528 ave 708528 max 708528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708528 Ave neighs/atom = 177.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245338633334, Press = 1.1277977285304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12866.137 -12866.137 -12996.885 -12996.885 252.94139 252.94139 48658.293 48658.293 -2045.1885 -2045.1885 26000 -12875.876 -12875.876 -13003.738 -13003.738 247.35943 247.35943 48586.985 48586.985 -684.97159 -684.97159 Loop time of 42.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.529 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.838 | 41.838 | 41.838 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19443 | 0.19443 | 0.19443 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38618 | 0.38618 | 0.38618 | 0.0 | 0.91 Other | | 0.08192 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708446 ave 708446 max 708446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708446 Ave neighs/atom = 177.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.211631812635, Press = -0.202819367709631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12875.876 -12875.876 -13003.738 -13003.738 247.35943 247.35943 48586.985 48586.985 -684.97159 -684.97159 27000 -12867.204 -12867.204 -12999.113 -12999.113 255.18576 255.18576 48566.22 48566.22 469.32561 469.32561 Loop time of 41.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.088 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.686 | 40.686 | 40.686 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55188 | 0.55188 | 0.55188 | 0.0 | 1.33 Other | | 0.08198 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708644 ave 708644 max 708644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708644 Ave neighs/atom = 177.161 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160515205629, Press = 1.07667974484726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12867.204 -12867.204 -12999.113 -12999.113 255.18576 255.18576 48566.22 48566.22 469.32561 469.32561 28000 -12869.309 -12869.309 -12999.851 -12999.851 252.54261 252.54261 48564.782 48564.782 450.12299 450.12299 Loop time of 41.6004 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.556 hours/ns, 24.038 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41 | 41 | 41 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.194 | 0.194 | 0.194 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32244 | 0.32244 | 0.32244 | 0.0 | 0.78 Other | | 0.08351 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708770 ave 708770 max 708770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708770 Ave neighs/atom = 177.192 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.146940404529, Press = 1.97782284005171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12869.309 -12869.309 -12999.851 -12999.851 252.54261 252.54261 48564.782 48564.782 450.12299 450.12299 29000 -12871.271 -12871.271 -12998.521 -12998.521 246.17306 246.17306 48567.88 48567.88 389.46142 389.46142 Loop time of 41.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.582 hours/ns, 23.984 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.247 | 41.247 | 41.247 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07436 | 0.07436 | 0.07436 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29151 | 0.29151 | 0.29151 | 0.0 | 0.70 Other | | 0.08174 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709076 ave 709076 max 709076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709076 Ave neighs/atom = 177.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.125085084379, Press = 3.09557329865274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12871.271 -12871.271 -12998.521 -12998.521 246.17306 246.17306 48567.88 48567.88 389.46142 389.46142 30000 -12867.178 -12867.178 -12996.745 -12996.745 250.65543 250.65543 48642.328 48642.328 -1619.4808 -1619.4808 Loop time of 39.4265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.952 hours/ns, 25.364 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.699 | 38.699 | 38.699 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49177 | 0.49177 | 0.49177 | 0.0 | 1.25 Other | | 0.04187 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709014 ave 709014 max 709014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709014 Ave neighs/atom = 177.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.106410431711, Press = 4.4995992810644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12867.178 -12867.178 -12996.745 -12996.745 250.65543 250.65543 48642.328 48642.328 -1619.4808 -1619.4808 31000 -12869.743 -12869.743 -12998.146 -12998.146 248.40369 248.40369 48623.082 48623.082 -1183.3218 -1183.3218 Loop time of 37.6303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.453 hours/ns, 26.574 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.003 | 37.003 | 37.003 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18399 | 0.18399 | 0.18399 | 0.0 | 0.49 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4016 | 0.4016 | 0.4016 | 0.0 | 1.07 Other | | 0.04186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708600 ave 708600 max 708600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708600 Ave neighs/atom = 177.15 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.050482225947, Press = 1.95832401935376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12869.743 -12869.743 -12998.146 -12998.146 248.40369 248.40369 48623.082 48623.082 -1183.3218 -1183.3218 32000 -12868.399 -12868.399 -12998.323 -12998.323 251.34676 251.34676 48606.763 48606.763 -764.48043 -764.48043 Loop time of 38.3245 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.646 hours/ns, 26.093 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.688 | 37.688 | 37.688 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46059 | 0.46059 | 0.46059 | 0.0 | 1.20 Other | | 0.06165 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708736 ave 708736 max 708736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708736 Ave neighs/atom = 177.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.008813991496, Press = 1.48736666213699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12868.399 -12868.399 -12998.323 -12998.323 251.34676 251.34676 48606.763 48606.763 -764.48043 -764.48043 33000 -12867.149 -12867.149 -13001.147 -13001.147 259.22901 259.22901 48583.272 48583.272 -104.28506 -104.28506 Loop time of 37.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.480 hours/ns, 26.505 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.087 | 37.087 | 37.087 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25435 | 0.25435 | 0.25435 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31155 | 0.31155 | 0.31155 | 0.0 | 0.83 Other | | 0.07532 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708738 ave 708738 max 708738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708738 Ave neighs/atom = 177.185 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.036773531575, Press = 0.745768903488486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12867.149 -12867.149 -13001.147 -13001.147 259.22901 259.22901 48583.272 48583.272 -104.28506 -104.28506 34000 -12870.048 -12870.048 -13001.525 -13001.525 254.35013 254.35013 48552.241 48552.241 737.88438 737.88438 Loop time of 38.3863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.663 hours/ns, 26.051 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.887 | 37.887 | 37.887 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31291 | 0.31291 | 0.31291 | 0.0 | 0.82 Other | | 0.04205 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708838 ave 708838 max 708838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708838 Ave neighs/atom = 177.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.004784389284, Press = 1.07294349063258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12870.048 -12870.048 -13001.525 -13001.525 254.35013 254.35013 48552.241 48552.241 737.88438 737.88438 35000 -12869.309 -12869.309 -12997.552 -12997.552 248.09508 248.09508 48550.83 48550.83 833.79249 833.79249 Loop time of 37.0121 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.281 hours/ns, 27.018 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.495 | 36.495 | 36.495 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094028 | 0.094028 | 0.094028 | 0.0 | 0.25 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40096 | 0.40096 | 0.40096 | 0.0 | 1.08 Other | | 0.02194 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709192 ave 709192 max 709192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709192 Ave neighs/atom = 177.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.012512560331, Press = 0.570820771577693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12869.309 -12869.309 -12997.552 -12997.552 248.09508 248.09508 48550.83 48550.83 833.79249 833.79249 36000 -12869.433 -12869.433 -12999.753 -12999.753 252.11421 252.11421 48535.334 48535.334 1124.1301 1124.1301 Loop time of 35.3639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.443 ns/day, 9.823 hours/ns, 28.277 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.826 | 34.826 | 34.826 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09469 | 0.09469 | 0.09469 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38143 | 0.38143 | 0.38143 | 0.0 | 1.08 Other | | 0.06194 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709040 ave 709040 max 709040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709040 Ave neighs/atom = 177.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.039002008583, Press = 1.64974477748647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12869.433 -12869.433 -12999.753 -12999.753 252.11421 252.11421 48535.334 48535.334 1124.1301 1124.1301 37000 -12872.335 -12872.335 -13003.021 -13003.021 252.82042 252.82042 48563.848 48563.848 168.88165 168.88165 Loop time of 33.8713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.524 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.444 | 33.444 | 33.444 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11423 | 0.11423 | 0.11423 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29098 | 0.29098 | 0.29098 | 0.0 | 0.86 Other | | 0.02181 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709140 ave 709140 max 709140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709140 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.070899290901, Press = 2.72103839846541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12872.335 -12872.335 -13003.021 -13003.021 252.82042 252.82042 48563.848 48563.848 168.88165 168.88165 38000 -12867.996 -12867.996 -13000.953 -13000.953 257.21401 257.21401 48632.336 48632.336 -1597.0343 -1597.0343 Loop time of 38.4968 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.694 hours/ns, 25.976 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.89 | 37.89 | 37.89 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21412 | 0.21412 | 0.21412 | 0.0 | 0.56 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.37082 | 0.37082 | 0.37082 | 0.0 | 0.96 Other | | 0.02199 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708808 ave 708808 max 708808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708808 Ave neighs/atom = 177.202 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.058878247148, Press = 2.22779080946968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12867.996 -12867.996 -13000.953 -13000.953 257.21401 257.21401 48632.336 48632.336 -1597.0343 -1597.0343 39000 -12872.491 -12872.491 -13001.999 -13001.999 250.5419 250.5419 48600.754 48600.754 -966.48989 -966.48989 Loop time of 38.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.558 hours/ns, 26.309 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.386 | 37.386 | 37.386 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12451 | 0.12451 | 0.12451 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43674 | 0.43674 | 0.43674 | 0.0 | 1.15 Other | | 0.06215 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708332 ave 708332 max 708332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708332 Ave neighs/atom = 177.083 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.053327707504, Press = 1.10702076282708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12872.491 -12872.491 -13001.999 -13001.999 250.5419 250.5419 48600.754 48600.754 -966.48989 -966.48989 40000 -12866.432 -12866.432 -12999.642 -12999.642 257.70341 257.70341 48582.635 48582.635 22.988133 22.988133 Loop time of 36.5695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.345 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.011 | 36.011 | 36.011 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094122 | 0.094122 | 0.094122 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42249 | 0.42249 | 0.42249 | 0.0 | 1.16 Other | | 0.04183 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708676 ave 708676 max 708676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708676 Ave neighs/atom = 177.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.020359197533, Press = 1.58770800720273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12866.432 -12866.432 -12999.642 -12999.642 257.70341 257.70341 48582.635 48582.635 22.988133 22.988133 41000 -12872.193 -12872.193 -13002.476 -13002.476 252.04068 252.04068 48628.59 48628.59 -1623.7107 -1623.7107 Loop time of 36.2324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.065 hours/ns, 27.600 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.736 | 35.736 | 35.736 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053712 | 0.053712 | 0.053712 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.40123 | 0.40123 | 0.40123 | 0.0 | 1.11 Other | | 0.04183 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708820 ave 708820 max 708820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708820 Ave neighs/atom = 177.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.029230272272, Press = 1.53109841490954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12872.193 -12872.193 -13002.476 -13002.476 252.04068 252.04068 48628.59 48628.59 -1623.7107 -1623.7107 42000 -12864.875 -12864.875 -12997.586 -12997.586 256.73966 256.73966 48650.483 48650.483 -1939.3089 -1939.3089 Loop time of 35.6667 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.907 hours/ns, 28.037 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.199 | 35.199 | 35.199 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074272 | 0.074272 | 0.074272 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37157 | 0.37157 | 0.37157 | 0.0 | 1.04 Other | | 0.02209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708562 ave 708562 max 708562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708562 Ave neighs/atom = 177.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.052988022166, Press = 0.562961520007511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12864.875 -12864.875 -12997.586 -12997.586 256.73966 256.73966 48650.483 48650.483 -1939.3089 -1939.3089 43000 -12869.741 -12869.741 -12999.431 -12999.431 250.89351 250.89351 48626.88 48626.88 -1460.5497 -1460.5497 Loop time of 34.7506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.653 hours/ns, 28.776 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.361 | 34.361 | 34.361 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074563 | 0.074563 | 0.074563 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27256 | 0.27256 | 0.27256 | 0.0 | 0.78 Other | | 0.04225 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708450 ave 708450 max 708450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708450 Ave neighs/atom = 177.113 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 48577.9059630678 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0