# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.16519995033741*${_u_distance} variable latticeconst_converted equal 3.16519995033741*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519995033741 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221014 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style hybrid/overlay eam/alloy eam/fs pair_coeff * * eam/alloy ./SM_699257350704_000-files/b'FeCrW_d.eam.alloy' W pair_coeff * * eam/fs ./SM_699257350704_000-files/b'FeCrW_s.eam.fs' W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5263471754 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*${_u_distance}) variable V0_metal equal 31710.5263471754/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5263471754*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5263471754 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11081.226 -11081.226 -11151.806 -11151.806 273.15 273.15 31710.526 31710.526 2377.3959 2377.3959 1000 -11008.503 -11008.503 -11084.297 -11084.297 293.32865 293.32865 31747.887 31747.887 1716.0523 1716.0523 Loop time of 12.9208 on 1 procs for 1000 steps with 2000 atoms Performance: 6.687 ns/day, 3.589 hours/ns, 77.395 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.658 | 12.658 | 12.658 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044505 | 0.044505 | 0.044505 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18696 | 0.18696 | 0.18696 | 0.0 | 1.45 Other | | 0.03123 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11008.503 -11008.503 -11084.297 -11084.297 293.32865 293.32865 31747.887 31747.887 1716.0523 1716.0523 2000 -11009.23 -11009.23 -11078.318 -11078.318 267.3767 267.3767 31782.3 31782.3 -1786.9207 -1786.9207 Loop time of 13.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.571 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.972 | 12.972 | 12.972 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064942 | 0.064942 | 0.064942 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18448 | 0.18448 | 0.18448 | 0.0 | 1.39 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11009.23 -11009.23 -11078.318 -11078.318 267.3767 267.3767 31782.3 31782.3 -1786.9207 -1786.9207 3000 -11010.557 -11010.557 -11079.322 -11079.322 266.12854 266.12854 31770.659 31770.659 -748.79915 -748.79915 Loop time of 13.2316 on 1 procs for 1000 steps with 2000 atoms Performance: 6.530 ns/day, 3.675 hours/ns, 75.577 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.051 | 13.051 | 13.051 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084771 | 0.084771 | 0.084771 | 0.0 | 0.64 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.084554 | 0.084554 | 0.084554 | 0.0 | 0.64 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11010.557 -11010.557 -11079.322 -11079.322 266.12854 266.12854 31770.659 31770.659 -748.79915 -748.79915 4000 -11009.474 -11009.474 -11078.489 -11078.489 267.09597 267.09597 31765.003 31765.003 207.69029 207.69029 Loop time of 13.156 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.654 hours/ns, 76.011 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024561 | 0.024561 | 0.024561 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16527 | 0.16527 | 0.16527 | 0.0 | 1.26 Other | | 0.03124 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11009.474 -11009.474 -11078.489 -11078.489 267.09597 267.09597 31765.003 31765.003 207.69029 207.69029 5000 -11009.78 -11009.78 -11081.409 -11081.409 277.21025 277.21025 31776.124 31776.124 -704.92687 -704.92687 Loop time of 13.2626 on 1 procs for 1000 steps with 2000 atoms Performance: 6.515 ns/day, 3.684 hours/ns, 75.400 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084801 | 0.084801 | 0.084801 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22365 | 0.22365 | 0.22365 | 0.0 | 1.69 Other | | 0.03138 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.93580834888, Press = -55.516152905892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11009.78 -11009.78 -11081.409 -11081.409 277.21025 277.21025 31776.124 31776.124 -704.92687 -704.92687 6000 -11009.199 -11009.199 -11080.334 -11080.334 275.29862 275.29862 31784.996 31784.996 -2285.6701 -2285.6701 Loop time of 13.1937 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.794 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.79 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17654 | 0.17654 | 0.17654 | 0.0 | 1.34 Other | | 0.01136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.988778365674, Press = 24.4908121327621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11009.199 -11009.199 -11080.334 -11080.334 275.29862 275.29862 31784.996 31784.996 -2285.6701 -2285.6701 7000 -11010.816 -11010.816 -11081.777 -11081.777 274.62881 274.62881 31786.901 31786.901 -2299.3035 -2299.3035 Loop time of 13.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 6.486 ns/day, 3.700 hours/ns, 75.072 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064971 | 0.064971 | 0.064971 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14661 | 0.14661 | 0.14661 | 0.0 | 1.10 Other | | 0.0513 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.176688119925, Press = 29.1778313931742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11010.816 -11010.816 -11081.777 -11081.777 274.62881 274.62881 31786.901 31786.901 -2299.3035 -2299.3035 8000 -11008.293 -11008.293 -11077.489 -11077.489 267.79427 267.79427 31781.642 31781.642 -1103.1409 -1103.1409 Loop time of 13.0901 on 1 procs for 1000 steps with 2000 atoms Performance: 6.600 ns/day, 3.636 hours/ns, 76.394 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20641 | 0.20641 | 0.20641 | 0.0 | 1.58 Other | | 0.01118 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.428827562644, Press = 33.4962136392442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11008.293 -11008.293 -11077.489 -11077.489 267.79427 267.79427 31781.642 31781.642 -1103.1409 -1103.1409 9000 -11009.425 -11009.425 -11079.531 -11079.531 271.31594 271.31594 31750.792 31750.792 1453.1374 1453.1374 Loop time of 13.2662 on 1 procs for 1000 steps with 2000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.380 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20738 | 0.20738 | 0.20738 | 0.0 | 1.56 Other | | 0.0115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.17277387934, Press = 29.5670926576596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11009.425 -11009.425 -11079.531 -11079.531 271.31594 271.31594 31750.792 31750.792 1453.1374 1453.1374 10000 -11006.293 -11006.293 -11077.01 -11077.01 273.6801 273.6801 31754.053 31754.053 1403.0907 1403.0907 Loop time of 13.2656 on 1 procs for 1000 steps with 2000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.383 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.023 | 13.023 | 13.023 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064822 | 0.064822 | 0.064822 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16698 | 0.16698 | 0.16698 | 0.0 | 1.26 Other | | 0.0112 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.791088184468, Press = 11.7771861928919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11006.293 -11006.293 -11077.01 -11077.01 273.6801 273.6801 31754.053 31754.053 1403.0907 1403.0907 11000 -11010.127 -11010.127 -11078.812 -11078.812 265.81876 265.81876 31739.408 31739.408 2687.7591 2687.7591 Loop time of 13.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.223 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064761 | 0.064761 | 0.064761 | 0.0 | 0.49 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.24652 | 0.24652 | 0.24652 | 0.0 | 1.88 Other | | 0.03121 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111992 ave 111992 max 111992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111992 Ave neighs/atom = 55.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.80318012861, Press = 11.2890558594108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11010.127 -11010.127 -11078.812 -11078.812 265.81876 265.81876 31739.408 31739.408 2687.7591 2687.7591 12000 -11006.875 -11006.875 -11079.817 -11079.817 282.2947 282.2947 31767.132 31767.132 -280.51569 -280.51569 Loop time of 13.1743 on 1 procs for 1000 steps with 2000 atoms Performance: 6.558 ns/day, 3.660 hours/ns, 75.905 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.952 | 12.952 | 12.952 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024674 | 0.024674 | 0.024674 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18595 | 0.18595 | 0.18595 | 0.0 | 1.41 Other | | 0.01118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.854306526639, Press = 5.31751563161293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11006.875 -11006.875 -11079.817 -11079.817 282.2947 282.2947 31767.132 31767.132 -280.51569 -280.51569 13000 -11012.002 -11012.002 -11080.832 -11080.832 266.37686 266.37686 31773.7 31773.7 -839.02315 -839.02315 Loop time of 13.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.009 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.913 | 12.913 | 12.913 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 0.19 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.18734 | 0.18734 | 0.18734 | 0.0 | 1.42 Other | | 0.03117 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.763363989903, Press = 6.31039468289084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11012.002 -11012.002 -11080.832 -11080.832 266.37686 266.37686 31773.7 31773.7 -839.02315 -839.02315 14000 -11009.306 -11009.306 -11079.539 -11079.539 271.80597 271.80597 31772.894 31772.894 -1196.4182 -1196.4182 Loop time of 13.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.179 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.081 | 13.081 | 13.081 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04466 | 0.04466 | 0.04466 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 1.24 Other | | 0.01124 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.798467009644, Press = 5.73286974545141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11009.306 -11009.306 -11079.539 -11079.539 271.80597 271.80597 31772.894 31772.894 -1196.4182 -1196.4182 15000 -11007.131 -11007.131 -11078.889 -11078.889 277.71299 277.71299 31767.339 31767.339 -154.61256 -154.61256 Loop time of 13.2187 on 1 procs for 1000 steps with 2000 atoms Performance: 6.536 ns/day, 3.672 hours/ns, 75.651 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.016 | 13.016 | 13.016 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044736 | 0.044736 | 0.044736 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 1.11 Other | | 0.01141 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.751625448379, Press = 7.32551719835031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11007.131 -11007.131 -11078.889 -11078.889 277.71299 277.71299 31767.339 31767.339 -154.61256 -154.61256 16000 -11009.911 -11009.911 -11081.699 -11081.699 277.82849 277.82849 31775.653 31775.653 -797.1298 -797.1298 Loop time of 13.2347 on 1 procs for 1000 steps with 2000 atoms Performance: 6.528 ns/day, 3.676 hours/ns, 75.559 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16612 | 0.16612 | 0.16612 | 0.0 | 1.26 Other | | 0.01128 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.902155242334, Press = 1.94575004459257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11009.911 -11009.911 -11081.699 -11081.699 277.82849 277.82849 31775.653 31775.653 -797.1298 -797.1298 17000 -11007.015 -11007.015 -11076.691 -11076.691 269.65499 269.65499 31772.952 31772.952 258.52315 258.52315 Loop time of 12.9702 on 1 procs for 1000 steps with 2000 atoms Performance: 6.661 ns/day, 3.603 hours/ns, 77.100 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.768 | 12.768 | 12.768 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064503 | 0.064503 | 0.064503 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.82 Other | | 0.03118 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.87603420108, Press = 4.0075565275296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11007.015 -11007.015 -11076.691 -11076.691 269.65499 269.65499 31772.952 31772.952 258.52315 258.52315 18000 -11009.392 -11009.392 -11079.909 -11079.909 272.90796 272.90796 31798.813 31798.813 -3146.6074 -3146.6074 Loop time of 13.1264 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.182 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044555 | 0.044555 | 0.044555 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 1.58 Other | | 0.07141 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.84888135287, Press = 6.66773131488252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11009.392 -11009.392 -11079.909 -11079.909 272.90796 272.90796 31798.813 31798.813 -3146.6074 -3146.6074 19000 -11009.398 -11009.398 -11080.256 -11080.256 274.22978 274.22978 31781.986 31781.986 -1433.0425 -1433.0425 Loop time of 13.1852 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.663 hours/ns, 75.843 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02456 | 0.02456 | 0.02456 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23688 | 0.23688 | 0.23688 | 0.0 | 1.80 Other | | 0.01142 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.78617089438, Press = 8.91687683860486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11009.398 -11009.398 -11080.256 -11080.256 274.22978 274.22978 31781.986 31781.986 -1433.0425 -1433.0425 20000 -11006.676 -11006.676 -11079.193 -11079.193 280.64859 280.64859 31766.65 31766.65 -261.59412 -261.59412 Loop time of 13.1453 on 1 procs for 1000 steps with 2000 atoms Performance: 6.573 ns/day, 3.651 hours/ns, 76.073 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074661 | 0.074661 | 0.074661 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24661 | 0.24661 | 0.24661 | 0.0 | 1.88 Other | | 0.01116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.756619078911, Press = 6.62572905126295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11006.676 -11006.676 -11079.193 -11079.193 280.64859 280.64859 31766.65 31766.65 -261.59412 -261.59412 21000 -11008.997 -11008.997 -11079.918 -11079.918 274.47185 274.47185 31764.174 31764.174 237.81953 237.81953 Loop time of 13.2744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.509 ns/day, 3.687 hours/ns, 75.333 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.892 | 12.892 | 12.892 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.94 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22694 | 0.22694 | 0.22694 | 0.0 | 1.71 Other | | 0.03123 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.7252581767, Press = 3.45908700479922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11008.997 -11008.997 -11079.918 -11079.918 274.47185 274.47185 31764.174 31764.174 237.81953 237.81953 22000 -11010.765 -11010.765 -11080.135 -11080.135 268.46972 268.46972 31774.27 31774.27 -804.65625 -804.65625 Loop time of 13.2459 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.495 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.81 Other | | 0.01132 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.662115386925, Press = 2.73412162245842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11010.765 -11010.765 -11080.135 -11080.135 268.46972 268.46972 31774.27 31774.27 -804.65625 -804.65625 23000 -11008.88 -11008.88 -11079.721 -11079.721 274.163 274.163 31766.658 31766.658 -17.49753 -17.49753 Loop time of 13.2176 on 1 procs for 1000 steps with 2000 atoms Performance: 6.537 ns/day, 3.672 hours/ns, 75.656 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.896 | 12.896 | 12.896 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064685 | 0.064685 | 0.064685 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22622 | 0.22622 | 0.22622 | 0.0 | 1.71 Other | | 0.03116 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.713406554371, Press = 3.98108081161847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11008.88 -11008.88 -11079.721 -11079.721 274.163 274.163 31766.658 31766.658 -17.49753 -17.49753 24000 -11008.964 -11008.964 -11080.257 -11080.257 275.90785 275.90785 31769.386 31769.386 -261.12129 -261.12129 Loop time of 13.1388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.576 ns/day, 3.650 hours/ns, 76.111 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.957 | 12.957 | 12.957 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10589 | 0.10589 | 0.10589 | 0.0 | 0.81 Other | | 0.05134 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.751785573906, Press = 4.85730668859799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11008.964 -11008.964 -11080.257 -11080.257 275.90785 275.90785 31769.386 31769.386 -261.12129 -261.12129 25000 -11007.223 -11007.223 -11080.471 -11080.471 283.4771 283.4771 31780.809 31780.809 -1126.2674 -1126.2674 Loop time of 13.1853 on 1 procs for 1000 steps with 2000 atoms Performance: 6.553 ns/day, 3.663 hours/ns, 75.842 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.901 | 12.901 | 12.901 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064576 | 0.064576 | 0.064576 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 1.43 Other | | 0.03133 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.886689222048, Press = 4.57125746591778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11007.223 -11007.223 -11080.471 -11080.471 283.4771 283.4771 31780.809 31780.809 -1126.2674 -1126.2674 26000 -11009.852 -11009.852 -11081.02 -11081.02 275.42858 275.42858 31770.083 31770.083 -141.35795 -141.35795 Loop time of 13.0855 on 1 procs for 1000 steps with 2000 atoms Performance: 6.603 ns/day, 3.635 hours/ns, 76.420 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.884 | 12.884 | 12.884 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16605 | 0.16605 | 0.16605 | 0.0 | 1.27 Other | | 0.01111 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.891207495393, Press = 3.254068921755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11009.852 -11009.852 -11081.02 -11081.02 275.42858 275.42858 31770.083 31770.083 -141.35795 -141.35795 27000 -11007.613 -11007.613 -11077.491 -11077.491 270.43602 270.43602 31815.035 31815.035 -4749.0098 -4749.0098 Loop time of 12.5711 on 1 procs for 1000 steps with 2000 atoms Performance: 6.873 ns/day, 3.492 hours/ns, 79.548 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12623 | 0.12623 | 0.12623 | 0.0 | 1.00 Other | | 0.01119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.899646381255, Press = 4.34939776914915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11007.613 -11007.613 -11077.491 -11077.491 270.43602 270.43602 31815.035 31815.035 -4749.0098 -4749.0098 28000 -11009.952 -11009.952 -11078.828 -11078.828 266.5583 266.5583 31789.702 31789.702 -2513.7934 -2513.7934 Loop time of 11.967 on 1 procs for 1000 steps with 2000 atoms Performance: 7.220 ns/day, 3.324 hours/ns, 83.563 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044371 | 0.044371 | 0.044371 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12825 | 0.12825 | 0.12825 | 0.0 | 1.07 Other | | 0.01119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.883520894098, Press = 3.55017802591804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11009.952 -11009.952 -11078.828 -11078.828 266.5583 266.5583 31789.702 31789.702 -2513.7934 -2513.7934 29000 -11006.268 -11006.268 -11078.012 -11078.012 277.65594 277.65594 31778.842 31778.842 -1031.8586 -1031.8586 Loop time of 12.5696 on 1 procs for 1000 steps with 2000 atoms Performance: 6.874 ns/day, 3.492 hours/ns, 79.557 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04455 | 0.04455 | 0.04455 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24666 | 0.24666 | 0.24666 | 0.0 | 1.96 Other | | 0.05118 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.927614151395, Press = 2.63095088301121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11006.268 -11006.268 -11078.012 -11078.012 277.65594 277.65594 31778.842 31778.842 -1031.8586 -1031.8586 30000 -11011.125 -11011.125 -11080.432 -11080.432 268.22246 268.22246 31756.34 31756.34 301.94101 301.94101 Loop time of 10.6868 on 1 procs for 1000 steps with 2000 atoms Performance: 8.085 ns/day, 2.969 hours/ns, 93.574 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04495 | 0.04495 | 0.04495 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086283 | 0.086283 | 0.086283 | 0.0 | 0.81 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.973306850934, Press = 2.74866120804414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11011.125 -11011.125 -11080.432 -11080.432 268.22246 268.22246 31756.34 31756.34 301.94101 301.94101 31000 -11008.338 -11008.338 -11078.801 -11078.801 272.69804 272.69804 31771.851 31771.851 -596.49988 -596.49988 Loop time of 13.0163 on 1 procs for 1000 steps with 2000 atoms Performance: 6.638 ns/day, 3.616 hours/ns, 76.826 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.793 | 12.793 | 12.793 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024547 | 0.024547 | 0.024547 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16761 | 0.16761 | 0.16761 | 0.0 | 1.29 Other | | 0.03135 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.973539288794, Press = 3.67856374794795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11008.338 -11008.338 -11078.801 -11078.801 272.69804 272.69804 31771.851 31771.851 -596.49988 -596.49988 32000 -11009.01 -11009.01 -11079.825 -11079.825 274.06323 274.06323 31779.35 31779.35 -1648.2604 -1648.2604 Loop time of 10.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 8.240 ns/day, 2.913 hours/ns, 95.371 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.302 | 10.302 | 10.302 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044518 | 0.044518 | 0.044518 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.22 Other | | 0.01125 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.923536856555, Press = 4.57115748786821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11009.01 -11009.01 -11079.825 -11079.825 274.06323 274.06323 31779.35 31779.35 -1648.2604 -1648.2604 33000 -11011.54 -11011.54 -11080.109 -11080.109 265.37025 265.37025 31757.911 31757.911 650.54038 650.54038 Loop time of 10.9336 on 1 procs for 1000 steps with 2000 atoms Performance: 7.902 ns/day, 3.037 hours/ns, 91.461 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.693 | 10.693 | 10.693 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20484 | 0.20484 | 0.20484 | 0.0 | 1.87 Other | | 0.01127 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.890879653512, Press = 3.26264151835375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11011.54 -11011.54 -11080.109 -11080.109 265.37025 265.37025 31757.911 31757.911 650.54038 650.54038 34000 -11008.658 -11008.658 -11079.891 -11079.891 275.68078 275.68078 31764.906 31764.906 -62.805166 -62.805166 Loop time of 12.5218 on 1 procs for 1000 steps with 2000 atoms Performance: 6.900 ns/day, 3.478 hours/ns, 79.860 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.287 | 12.287 | 12.287 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045189 | 0.045189 | 0.045189 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17806 | 0.17806 | 0.17806 | 0.0 | 1.42 Other | | 0.01127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.84051932799, Press = 2.21080637401182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11008.658 -11008.658 -11079.891 -11079.891 275.68078 275.68078 31764.906 31764.906 -62.805166 -62.805166 35000 -11013.622 -11013.622 -11082.987 -11082.987 268.44634 268.44634 31757.998 31757.998 421.75045 421.75045 Loop time of 11.6465 on 1 procs for 1000 steps with 2000 atoms Performance: 7.419 ns/day, 3.235 hours/ns, 85.863 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.422 | 11.422 | 11.422 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044684 | 0.044684 | 0.044684 | 0.0 | 0.38 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 1.45 Other | | 0.01116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.75171518002, Press = 2.0287352331602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11013.622 -11013.622 -11082.987 -11082.987 268.44634 268.44634 31757.998 31757.998 421.75045 421.75045 36000 -11008.174 -11008.174 -11079.883 -11079.883 277.51939 277.51939 31772.364 31772.364 -646.0489 -646.0489 Loop time of 11.5647 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.212 hours/ns, 86.470 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044418 | 0.044418 | 0.044418 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14087 | 0.14087 | 0.14087 | 0.0 | 1.22 Other | | 0.01125 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.695449427947, Press = 0.554692886809193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11008.174 -11008.174 -11079.883 -11079.883 277.51939 277.51939 31772.364 31772.364 -646.0489 -646.0489 37000 -11009.791 -11009.791 -11081.91 -11081.91 279.10784 279.10784 31753.182 31753.182 1227.4652 1227.4652 Loop time of 12.9497 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.222 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18743 | 0.18743 | 0.18743 | 0.0 | 1.45 Other | | 0.01122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.694843707951, Press = 1.0744471438019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11009.791 -11009.791 -11081.91 -11081.91 279.10784 279.10784 31753.182 31753.182 1227.4652 1227.4652 38000 -11007.111 -11007.111 -11078.27 -11078.27 275.39255 275.39255 31775.622 31775.622 -1178.3242 -1178.3242 Loop time of 10.8365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.973 ns/day, 3.010 hours/ns, 92.280 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044598 | 0.044598 | 0.044598 | 0.0 | 0.41 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.19749 | 0.19749 | 0.19749 | 0.0 | 1.82 Other | | 0.01111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.673934459158, Press = 0.725068888833036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11007.111 -11007.111 -11078.27 -11078.27 275.39255 275.39255 31775.622 31775.622 -1178.3242 -1178.3242 39000 -11009.365 -11009.365 -11079.682 -11079.682 272.1361 272.1361 31787.318 31787.318 -2174.5015 -2174.5015 Loop time of 11.1861 on 1 procs for 1000 steps with 2000 atoms Performance: 7.724 ns/day, 3.107 hours/ns, 89.397 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16783 | 0.16783 | 0.16783 | 0.0 | 1.50 Other | | 0.01115 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.647831788758, Press = 0.08124493828375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11009.365 -11009.365 -11079.682 -11079.682 272.1361 272.1361 31787.318 31787.318 -2174.5015 -2174.5015 40000 -11011.821 -11011.821 -11081.176 -11081.176 268.41168 268.41168 31775.593 31775.593 -1166.0251 -1166.0251 Loop time of 10.2291 on 1 procs for 1000 steps with 2000 atoms Performance: 8.447 ns/day, 2.841 hours/ns, 97.760 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.026 | 10.026 | 10.026 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024119 | 0.024119 | 0.024119 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16803 | 0.16803 | 0.16803 | 0.0 | 1.64 Other | | 0.0112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.65379993696, Press = 0.653403161675141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11011.821 -11011.821 -11081.176 -11081.176 268.41168 268.41168 31775.593 31775.593 -1166.0251 -1166.0251 41000 -11009.335 -11009.335 -11079.311 -11079.311 270.81635 270.81635 31770.136 31770.136 -418.35164 -418.35164 Loop time of 9.93446 on 1 procs for 1000 steps with 2000 atoms Performance: 8.697 ns/day, 2.760 hours/ns, 100.660 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.777 | 9.777 | 9.777 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 1.23 Other | | 0.01118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.597311765254, Press = 0.406238951539068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11009.335 -11009.335 -11079.311 -11079.311 270.81635 270.81635 31770.136 31770.136 -418.35164 -418.35164 42000 -11007.873 -11007.873 -11079.461 -11079.461 277.0549 277.0549 31750.279 31750.279 1668.6141 1668.6141 Loop time of 10.1394 on 1 procs for 1000 steps with 2000 atoms Performance: 8.521 ns/day, 2.816 hours/ns, 98.625 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.015 | 10.015 | 10.015 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024336 | 0.024336 | 0.024336 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088487 | 0.088487 | 0.088487 | 0.0 | 0.87 Other | | 0.01123 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.559138952455, Press = 1.23639139738274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11007.873 -11007.873 -11079.461 -11079.461 277.0549 277.0549 31750.279 31750.279 1668.6141 1668.6141 43000 -11013.035 -11013.035 -11081.191 -11081.191 263.77092 263.77092 31747.833 31747.833 1974.9164 1974.9164 Loop time of 11.2686 on 1 procs for 1000 steps with 2000 atoms Performance: 7.667 ns/day, 3.130 hours/ns, 88.742 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.085 | 11.085 | 11.085 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064465 | 0.064465 | 0.064465 | 0.0 | 0.57 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.95 Other | | 0.01125 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.516765376152, Press = 1.92628558062628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11013.035 -11013.035 -11081.191 -11081.191 263.77092 263.77092 31747.833 31747.833 1974.9164 1974.9164 44000 -11008.299 -11008.299 -11078.543 -11078.543 271.85106 271.85106 31755.091 31755.091 1251.4687 1251.4687 Loop time of 9.79022 on 1 procs for 1000 steps with 2000 atoms Performance: 8.825 ns/day, 2.720 hours/ns, 102.143 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6457 | 9.6457 | 9.6457 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 1.10 Other | | 0.01123 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.483294892925, Press = 1.70587095868933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11008.299 -11008.299 -11078.543 -11078.543 271.85106 271.85106 31755.091 31755.091 1251.4687 1251.4687 45000 -11010.112 -11010.112 -11079.537 -11079.537 268.68113 268.68113 31752.741 31752.741 1475.8628 1475.8628 Loop time of 11.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 7.804 ns/day, 3.075 hours/ns, 90.327 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024325 | 0.024325 | 0.024325 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16633 | 0.16633 | 0.16633 | 0.0 | 1.50 Other | | 0.03119 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454249440605, Press = 2.87422998669577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11010.112 -11010.112 -11079.537 -11079.537 268.68113 268.68113 31752.741 31752.741 1475.8628 1475.8628 46000 -11008.082 -11008.082 -11078.901 -11078.901 274.07752 274.07752 31748.634 31748.634 1658.0403 1658.0403 Loop time of 13.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.040 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044247 | 0.044247 | 0.044247 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 1.20 Other | | 0.0313 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440466835294, Press = 1.97854946967717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11008.082 -11008.082 -11078.901 -11078.901 274.07752 274.07752 31748.634 31748.634 1658.0403 1658.0403 47000 -11009.036 -11009.036 -11080.596 -11080.596 276.94633 276.94633 31745.482 31745.482 2050.4817 2050.4817 Loop time of 13.6917 on 1 procs for 1000 steps with 2000 atoms Performance: 6.310 ns/day, 3.803 hours/ns, 73.037 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034712 | 0.034712 | 0.034712 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 1.16 Other | | 0.01098 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.424138874091, Press = 2.75033784830136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11009.036 -11009.036 -11080.596 -11080.596 276.94633 276.94633 31745.482 31745.482 2050.4817 2050.4817 48000 -11012.283 -11012.283 -11081.071 -11081.071 266.21702 266.21702 31752.037 31752.037 1340.9633 1340.9633 Loop time of 13.9055 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.914 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.621 | 13.621 | 13.621 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06422 | 0.06422 | 0.06422 | 0.0 | 0.46 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.20857 | 0.20857 | 0.20857 | 0.0 | 1.50 Other | | 0.01124 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340004004936, Press = 1.8814987328469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11012.283 -11012.283 -11081.071 -11081.071 266.21702 266.21702 31752.037 31752.037 1340.9633 1340.9633 49000 -11009.04 -11009.04 -11079.704 -11079.704 273.47588 273.47588 31764.45 31764.45 155.61287 155.61287 Loop time of 13.8658 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.120 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.552 | 13.552 | 13.552 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25856 | 0.25856 | 0.25856 | 0.0 | 1.86 Other | | 0.03117 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.314402906172, Press = 1.64264265698156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11009.04 -11009.04 -11079.704 -11079.704 273.47588 273.47588 31764.45 31764.45 155.61287 155.61287 50000 -11009.852 -11009.852 -11080.17 -11080.17 272.13821 272.13821 31752.746 31752.746 979.91153 979.91153 Loop time of 13.3181 on 1 procs for 1000 steps with 2000 atoms Performance: 6.487 ns/day, 3.699 hours/ns, 75.086 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.049 | 13.049 | 13.049 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043854 | 0.043854 | 0.043854 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19428 | 0.19428 | 0.19428 | 0.0 | 1.46 Other | | 0.03109 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27055518508, Press = 1.834647800543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11009.852 -11009.852 -11080.17 -11080.17 272.13821 272.13821 31752.746 31752.746 979.91153 979.91153 51000 -11009.253 -11009.253 -11080.08 -11080.08 274.10992 274.10992 31710.37 31710.37 5255.6823 5255.6823 Loop time of 13.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.617 ns/day, 3.627 hours/ns, 76.591 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08417 | 0.08417 | 0.08417 | 0.0 | 0.64 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18847 | 0.18847 | 0.18847 | 0.0 | 1.44 Other | | 0.05118 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111996 ave 111996 max 111996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111996 Ave neighs/atom = 55.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291255930365, Press = 1.47769006110033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11009.253 -11009.253 -11080.08 -11080.08 274.10992 274.10992 31710.37 31710.37 5255.6823 5255.6823 52000 -11009.906 -11009.906 -11081.237 -11081.237 276.05843 276.05843 31764.977 31764.977 341.51816 341.51816 Loop time of 13.2406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.525 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064277 | 0.064277 | 0.064277 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24829 | 0.24829 | 0.24829 | 0.0 | 1.88 Other | | 0.01116 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.283345545053, Press = 1.92018180954583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11009.906 -11009.906 -11081.237 -11081.237 276.05843 276.05843 31764.977 31764.977 341.51816 341.51816 53000 -11009.096 -11009.096 -11080.777 -11080.777 277.41403 277.41403 31773.429 31773.429 -447.20223 -447.20223 Loop time of 13.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.699 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.835 | 12.835 | 12.835 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044135 | 0.044135 | 0.044135 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14737 | 0.14737 | 0.14737 | 0.0 | 1.13 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.295584508176, Press = 0.819709369175272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11009.096 -11009.096 -11080.777 -11080.777 277.41403 277.41403 31773.429 31773.429 -447.20223 -447.20223 54000 -11005.593 -11005.593 -11079.996 -11079.996 287.94679 287.94679 31751.1 31751.1 1771.823 1771.823 Loop time of 13.0737 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.632 hours/ns, 76.489 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.75 | 12.75 | 12.75 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.80 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.20838 | 0.20838 | 0.20838 | 0.0 | 1.59 Other | | 0.01102 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.320943617467, Press = 0.683802012662946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11005.593 -11005.593 -11079.996 -11079.996 287.94679 287.94679 31751.1 31751.1 1771.823 1771.823 55000 -11008.521 -11008.521 -11078.52 -11078.52 270.90055 270.90055 31761.578 31761.578 762.24202 762.24202 Loop time of 13.0515 on 1 procs for 1000 steps with 2000 atoms Performance: 6.620 ns/day, 3.625 hours/ns, 76.619 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.868 | 12.868 | 12.868 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043911 | 0.043911 | 0.043911 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12823 | 0.12823 | 0.12823 | 0.0 | 0.98 Other | | 0.01104 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.344602721835, Press = 1.31467878698258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11008.521 -11008.521 -11078.52 -11078.52 270.90055 270.90055 31761.578 31761.578 762.24202 762.24202 56000 -11012.555 -11012.555 -11081.476 -11081.476 266.731 266.731 31781.278 31781.278 -1766.8308 -1766.8308 Loop time of 12.9635 on 1 procs for 1000 steps with 2000 atoms Performance: 6.665 ns/day, 3.601 hours/ns, 77.140 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.761 | 12.761 | 12.761 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044073 | 0.044073 | 0.044073 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14779 | 0.14779 | 0.14779 | 0.0 | 1.14 Other | | 0.01103 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305492061699, Press = 1.31016205279936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11012.555 -11012.555 -11081.476 -11081.476 266.731 266.731 31781.278 31781.278 -1766.8308 -1766.8308 57000 -11007.935 -11007.935 -11077.746 -11077.746 270.17603 270.17603 31748.345 31748.345 2295.5211 2295.5211 Loop time of 12.9728 on 1 procs for 1000 steps with 2000 atoms Performance: 6.660 ns/day, 3.604 hours/ns, 77.084 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.73 | 12.73 | 12.73 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044266 | 0.044266 | 0.044266 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16787 | 0.16787 | 0.16787 | 0.0 | 1.29 Other | | 0.03106 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.276955560845, Press = 1.17340598076583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11007.935 -11007.935 -11077.746 -11077.746 270.17603 270.17603 31748.345 31748.345 2295.5211 2295.5211 58000 -11009.7 -11009.7 -11080.612 -11080.612 274.43598 274.43598 31755.716 31755.716 1079.9593 1079.9593 Loop time of 12.9493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.672 ns/day, 3.597 hours/ns, 77.224 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063977 | 0.063977 | 0.063977 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 2.07 Other | | 0.03112 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112000 Ave neighs/atom = 56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.274716592767, Press = 1.08080508877429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11009.7 -11009.7 -11080.612 -11080.612 274.43598 274.43598 31755.716 31755.716 1079.9593 1079.9593 59000 -11009.328 -11009.328 -11081.018 -11081.018 277.44531 277.44531 31746.527 31746.527 2219.377 2219.377 Loop time of 13.0364 on 1 procs for 1000 steps with 2000 atoms Performance: 6.628 ns/day, 3.621 hours/ns, 76.708 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044427 | 0.044427 | 0.044427 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 1.60 Other | | 0.03124 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324173439737, Press = 1.45799614269607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11009.328 -11009.328 -11081.018 -11081.018 277.44531 277.44531 31746.527 31746.527 2219.377 2219.377 60000 -11007.349 -11007.349 -11078.844 -11078.844 276.69015 276.69015 31754.151 31754.151 1583.4018 1583.4018 Loop time of 13.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 6.622 ns/day, 3.624 hours/ns, 76.648 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.823 | 12.823 | 12.823 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044159 | 0.044159 | 0.044159 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16851 | 0.16851 | 0.16851 | 0.0 | 1.29 Other | | 0.01114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111998 ave 111998 max 111998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111998 Ave neighs/atom = 55.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.344814717452, Press = 0.971451276769336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11007.349 -11007.349 -11078.844 -11078.844 276.69015 276.69015 31754.151 31754.151 1583.4018 1583.4018 61000 -11011.282 -11011.282 -11080.997 -11080.997 269.80464 269.80464 31786.631 31786.631 -2279.0103 -2279.0103 Loop time of 13.0251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.633 ns/day, 3.618 hours/ns, 76.775 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.741 | 12.741 | 12.741 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10415 | 0.10415 | 0.10415 | 0.0 | 0.80 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 1.29 Other | | 0.01116 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37434849601, Press = 0.967304448712848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11011.282 -11011.282 -11080.997 -11080.997 269.80464 269.80464 31786.631 31786.631 -2279.0103 -2279.0103 62000 -11009.346 -11009.346 -11078.852 -11078.852 268.99361 268.99361 31815.963 31815.963 -4284.8485 -4284.8485 Loop time of 12.9951 on 1 procs for 1000 steps with 2000 atoms Performance: 6.649 ns/day, 3.610 hours/ns, 76.952 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064131 | 0.064131 | 0.064131 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 1.14 Other | | 0.03111 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37339948117, Press = 0.261018757147585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11009.346 -11009.346 -11078.852 -11078.852 268.99361 268.99361 31815.963 31815.963 -4284.8485 -4284.8485 63000 -11011.108 -11011.108 -11080.45 -11080.45 268.35806 268.35806 31772.853 31772.853 -839.56149 -839.56149 Loop time of 12.9692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.662 ns/day, 3.603 hours/ns, 77.106 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.606 | 12.606 | 12.606 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064022 | 0.064022 | 0.064022 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 1.91 Other | | 0.05105 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111995 ave 111995 max 111995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111995 Ave neighs/atom = 55.9975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.327907207193, Press = 0.480762137892673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11011.108 -11011.108 -11080.45 -11080.45 268.35806 268.35806 31772.853 31772.853 -839.56149 -839.56149 64000 -11007.647 -11007.647 -11080.327 -11080.327 281.2801 281.2801 31755.886 31755.886 696.43628 696.43628 Loop time of 12.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 6.671 ns/day, 3.598 hours/ns, 77.207 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.689 | 12.689 | 12.689 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043866 | 0.043866 | 0.043866 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20815 | 0.20815 | 0.20815 | 0.0 | 1.61 Other | | 0.01093 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111999 ave 111999 max 111999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111999 Ave neighs/atom = 55.9995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.311205186954, Press = 0.53436883049326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11007.647 -11007.647 -11080.327 -11080.327 281.2801 281.2801 31755.886 31755.886 696.43628 696.43628 65000 -11010.381 -11010.381 -11079.942 -11079.942 269.20583 269.20583 31788.217 31788.217 -2052.0992 -2052.0992 Loop time of 12.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 6.690 ns/day, 3.588 hours/ns, 77.428 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.732 | 12.732 | 12.732 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023653 | 0.023653 | 0.023653 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.84 Other | | 0.05104 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111997 ave 111997 max 111997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111997 Ave neighs/atom = 55.9985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271748066798, Press = 0.24393011715214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.89 | 4.89 | 4.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11010.381 -11010.381 -11079.942 -11079.942 269.20583 269.20583 31788.217 31788.217 -2052.0992 -2052.0992 66000 -11008.178 -11008.178 -11077.449 -11077.449 268.08717 268.08717 31766.899 31766.899 -385.04847 -385.04847 Loop time of 13.0276 on 1 procs for 1000 steps with 2000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.760 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044326 | 0.044326 | 0.044326 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.98 Other | | 0.01109 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111994 ave 111994 max 111994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111994 Ave neighs/atom = 55.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31766.0052895713 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0