# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029999911785126*${_u_distance} variable latticeconst_converted equal 3.029999911785126*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02999991178513 Lattice spacing in x,y,z = 3.03 3.03 3.03 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (30.3 30.3 30.3) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000366926 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_HanZepedaAckland_2003_V__MO_411020944797_000 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27818.1245703244 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*1*${_u_distance}) variable V0_metal equal 27818.1245703244/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27818.1245703244*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27818.1245703244 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.939 ghost atom cutoff = 5.939 binsize = 2.9695, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.939 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.589 -10534.589 -10600 -10600 253.15 253.15 27818.125 27818.125 2511.606 2511.606 1000 -10474.68 -10474.68 -10540.72 -10540.72 255.58105 255.58105 28168.436 28168.436 -235.45729 -235.45729 Loop time of 5.54247 on 1 procs for 1000 steps with 2000 atoms Performance: 15.589 ns/day, 1.540 hours/ns, 180.425 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1602 | 5.1602 | 5.1602 | 0.0 | 93.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058663 | 0.058663 | 0.058663 | 0.0 | 1.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29335 | 0.29335 | 0.29335 | 0.0 | 5.29 Other | | 0.0302 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10474.68 -10474.68 -10540.72 -10540.72 255.58105 255.58105 28168.436 28168.436 -235.45729 -235.45729 2000 -10469.953 -10469.953 -10536.032 -10536.032 255.73201 255.73201 28175.808 28175.808 1154.6999 1154.6999 Loop time of 6.4051 on 1 procs for 1000 steps with 2000 atoms Performance: 13.489 ns/day, 1.779 hours/ns, 156.126 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0729 | 6.0729 | 6.0729 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078609 | 0.078609 | 0.078609 | 0.0 | 1.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.2235 | 0.2235 | 0.2235 | 0.0 | 3.49 Other | | 0.03008 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10469.953 -10469.953 -10536.032 -10536.032 255.73201 255.73201 28175.808 28175.808 1154.6999 1154.6999 3000 -10475.141 -10475.141 -10539.064 -10539.064 247.38761 247.38761 28169.851 28169.851 547.69104 547.69104 Loop time of 6.52144 on 1 procs for 1000 steps with 2000 atoms Performance: 13.249 ns/day, 1.812 hours/ns, 153.340 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2293 | 6.2293 | 6.2293 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24345 | 0.24345 | 0.24345 | 0.0 | 3.73 Other | | 0.03016 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116798 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10475.141 -10475.141 -10539.064 -10539.064 247.38761 247.38761 28169.851 28169.851 547.69104 547.69104 4000 -10470.528 -10470.528 -10537.069 -10537.069 257.52045 257.52045 28171.96 28171.96 930.20545 930.20545 Loop time of 6.63314 on 1 procs for 1000 steps with 2000 atoms Performance: 13.025 ns/day, 1.843 hours/ns, 150.758 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3312 | 6.3312 | 6.3312 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088717 | 0.088717 | 0.088717 | 0.0 | 1.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 3.06 Other | | 0.01 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116776 ave 116776 max 116776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116776 Ave neighs/atom = 58.388 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10470.528 -10470.528 -10537.069 -10537.069 257.52045 257.52045 28171.96 28171.96 930.20545 930.20545 5000 -10472.912 -10472.912 -10538.332 -10538.332 253.17921 253.17921 28154.663 28154.663 1730.9764 1730.9764 Loop time of 6.56337 on 1 procs for 1000 steps with 2000 atoms Performance: 13.164 ns/day, 1.823 hours/ns, 152.361 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2307 | 6.2307 | 6.2307 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05877 | 0.05877 | 0.05877 | 0.0 | 0.90 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26373 | 0.26373 | 0.26373 | 0.0 | 4.02 Other | | 0.01013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.569582396511, Press = 302.418019243986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10472.912 -10472.912 -10538.332 -10538.332 253.17921 253.17921 28154.663 28154.663 1730.9764 1730.9764 6000 -10472.774 -10472.774 -10540.229 -10540.229 261.05779 261.05779 28177.757 28177.757 -67.351516 -67.351516 Loop time of 6.40215 on 1 procs for 1000 steps with 2000 atoms Performance: 13.495 ns/day, 1.778 hours/ns, 156.197 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0307 | 6.0307 | 6.0307 | 0.0 | 94.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038507 | 0.038507 | 0.038507 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30277 | 0.30277 | 0.30277 | 0.0 | 4.73 Other | | 0.03018 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116840 ave 116840 max 116840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116840 Ave neighs/atom = 58.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08346725464, Press = 3.96154779635101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10472.774 -10472.774 -10540.229 -10540.229 261.05779 261.05779 28177.757 28177.757 -67.351516 -67.351516 7000 -10474.603 -10474.603 -10539.063 -10539.063 249.467 249.467 28183.049 28183.049 -637.99675 -637.99675 Loop time of 6.40661 on 1 procs for 1000 steps with 2000 atoms Performance: 13.486 ns/day, 1.780 hours/ns, 156.089 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9703 | 5.9703 | 5.9703 | 0.0 | 93.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058893 | 0.058893 | 0.058893 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3471 | 0.3471 | 0.3471 | 0.0 | 5.42 Other | | 0.03027 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116748 ave 116748 max 116748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116748 Ave neighs/atom = 58.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.062605387938, Press = 14.9991068749274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10474.603 -10474.603 -10539.063 -10539.063 249.467 249.467 28183.049 28183.049 -637.99675 -637.99675 8000 -10471.429 -10471.429 -10537.32 -10537.32 255.00619 255.00619 28153.799 28153.799 2209.4286 2209.4286 Loop time of 6.8944 on 1 procs for 1000 steps with 2000 atoms Performance: 12.532 ns/day, 1.915 hours/ns, 145.045 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4888 | 6.4888 | 6.4888 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058633 | 0.058633 | 0.058633 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33679 | 0.33679 | 0.33679 | 0.0 | 4.89 Other | | 0.0102 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116728 ave 116728 max 116728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116728 Ave neighs/atom = 58.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.117246551078, Press = -3.92242626720823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10471.429 -10471.429 -10537.32 -10537.32 255.00619 255.00619 28153.799 28153.799 2209.4286 2209.4286 9000 -10472.118 -10472.118 -10537.608 -10537.608 253.4519 253.4519 28208.459 28208.459 -1372.6666 -1372.6666 Loop time of 6.55241 on 1 procs for 1000 steps with 2000 atoms Performance: 13.186 ns/day, 1.820 hours/ns, 152.616 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.196 | 6.196 | 6.196 | 0.0 | 94.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048489 | 0.048489 | 0.048489 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29777 | 0.29777 | 0.29777 | 0.0 | 4.54 Other | | 0.01013 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116742 ave 116742 max 116742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116742 Ave neighs/atom = 58.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.752206478125, Press = 8.25287280719305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10472.118 -10472.118 -10537.608 -10537.608 253.4519 253.4519 28208.459 28208.459 -1372.6666 -1372.6666 10000 -10476.53 -10476.53 -10540.142 -10540.142 246.18379 246.18379 28206.645 28206.645 -2308.2581 -2308.2581 Loop time of 6.58846 on 1 procs for 1000 steps with 2000 atoms Performance: 13.114 ns/day, 1.830 hours/ns, 151.781 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1462 | 6.1462 | 6.1462 | 0.0 | 93.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38358 | 0.38358 | 0.38358 | 0.0 | 5.82 Other | | 0.04022 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116712 ave 116712 max 116712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116712 Ave neighs/atom = 58.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.418916934955, Press = -3.17510140524328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10476.53 -10476.53 -10540.142 -10540.142 246.18379 246.18379 28206.645 28206.645 -2308.2581 -2308.2581 11000 -10473.681 -10473.681 -10537.517 -10537.517 247.05092 247.05092 28210.53 28210.53 -1952.2003 -1952.2003 Loop time of 6.61265 on 1 procs for 1000 steps with 2000 atoms Performance: 13.066 ns/day, 1.837 hours/ns, 151.225 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.268 | 6.268 | 6.268 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05863 | 0.05863 | 0.05863 | 0.0 | 0.89 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24593 | 0.24593 | 0.24593 | 0.0 | 3.72 Other | | 0.04008 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116656 ave 116656 max 116656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116656 Ave neighs/atom = 58.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.554329554216, Press = -3.09789111137154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10473.681 -10473.681 -10537.517 -10537.517 247.05092 247.05092 28210.53 28210.53 -1952.2003 -1952.2003 12000 -10470.95 -10470.95 -10537.422 -10537.422 257.25449 257.25449 28199.799 28199.799 -776.29103 -776.29103 Loop time of 6.55302 on 1 procs for 1000 steps with 2000 atoms Performance: 13.185 ns/day, 1.820 hours/ns, 152.601 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1954 | 6.1954 | 6.1954 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018729 | 0.018729 | 0.018729 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32857 | 0.32857 | 0.32857 | 0.0 | 5.01 Other | | 0.01025 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.74199296282, Press = 1.42170399236352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10470.95 -10470.95 -10537.422 -10537.422 257.25449 257.25449 28199.799 28199.799 -776.29103 -776.29103 13000 -10474.629 -10474.629 -10539.029 -10539.029 249.23523 249.23523 28161.763 28161.763 921.33101 921.33101 Loop time of 6.90272 on 1 procs for 1000 steps with 2000 atoms Performance: 12.517 ns/day, 1.917 hours/ns, 144.870 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5644 | 6.5644 | 6.5644 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071757 | 0.071757 | 0.071757 | 0.0 | 1.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23631 | 0.23631 | 0.23631 | 0.0 | 3.42 Other | | 0.03022 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116698 ave 116698 max 116698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116698 Ave neighs/atom = 58.349 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902814394088, Press = -5.30275397374649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10474.629 -10474.629 -10539.029 -10539.029 249.23523 249.23523 28161.763 28161.763 921.33101 921.33101 14000 -10472.935 -10472.935 -10537.756 -10537.756 250.86314 250.86314 28163.904 28163.904 1125.0981 1125.0981 Loop time of 6.67481 on 1 procs for 1000 steps with 2000 atoms Performance: 12.944 ns/day, 1.854 hours/ns, 149.817 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2796 | 6.2796 | 6.2796 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018663 | 0.018663 | 0.018663 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29634 | 0.29634 | 0.29634 | 0.0 | 4.44 Other | | 0.08022 | | | 1.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116722 ave 116722 max 116722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116722 Ave neighs/atom = 58.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.090582627535, Press = 1.69731949652499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10472.935 -10472.935 -10537.756 -10537.756 250.86314 250.86314 28163.904 28163.904 1125.0981 1125.0981 15000 -10474.777 -10474.777 -10539.839 -10539.839 251.79698 251.79698 28174.403 28174.403 -221.1395 -221.1395 Loop time of 6.54967 on 1 procs for 1000 steps with 2000 atoms Performance: 13.192 ns/day, 1.819 hours/ns, 152.679 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2346 | 6.2346 | 6.2346 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088652 | 0.088652 | 0.088652 | 0.0 | 1.35 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21631 | 0.21631 | 0.21631 | 0.0 | 3.30 Other | | 0.0101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116796 ave 116796 max 116796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116796 Ave neighs/atom = 58.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109489838351, Press = 0.65628856192378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10474.777 -10474.777 -10539.839 -10539.839 251.79698 251.79698 28174.403 28174.403 -221.1395 -221.1395 16000 -10470.042 -10470.042 -10536.439 -10536.439 256.96219 256.96219 28172.645 28172.645 676.27554 676.27554 Loop time of 6.44504 on 1 procs for 1000 steps with 2000 atoms Performance: 13.406 ns/day, 1.790 hours/ns, 155.158 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1093 | 6.1093 | 6.1093 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078319 | 0.078319 | 0.078319 | 0.0 | 1.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24736 | 0.24736 | 0.24736 | 0.0 | 3.84 Other | | 0.009987 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116708 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152345716511, Press = -0.439153435034738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10470.042 -10470.042 -10536.439 -10536.439 256.96219 256.96219 28172.645 28172.645 676.27554 676.27554 17000 -10475.695 -10475.695 -10539.591 -10539.591 247.28505 247.28505 28163.328 28163.328 953.63076 953.63076 Loop time of 6.50517 on 1 procs for 1000 steps with 2000 atoms Performance: 13.282 ns/day, 1.807 hours/ns, 153.724 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.009 | 6.009 | 6.009 | 0.0 | 92.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078793 | 0.078793 | 0.078793 | 0.0 | 1.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38725 | 0.38725 | 0.38725 | 0.0 | 5.95 Other | | 0.0301 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116830 ave 116830 max 116830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116830 Ave neighs/atom = 58.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.028179966336, Press = 1.48326751380584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10475.695 -10475.695 -10539.591 -10539.591 247.28505 247.28505 28163.328 28163.328 953.63076 953.63076 18000 -10472.485 -10472.485 -10538.8 -10538.8 256.64534 256.64534 28190.057 28190.057 -567.12343 -567.12343 Loop time of 6.47098 on 1 procs for 1000 steps with 2000 atoms Performance: 13.352 ns/day, 1.797 hours/ns, 154.536 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0375 | 6.0375 | 6.0375 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078762 | 0.078762 | 0.078762 | 0.0 | 1.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.34439 | 0.34439 | 0.34439 | 0.0 | 5.32 Other | | 0.01034 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116744 ave 116744 max 116744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116744 Ave neighs/atom = 58.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.999712343693, Press = -2.29211927277453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10472.485 -10472.485 -10538.8 -10538.8 256.64534 256.64534 28190.057 28190.057 -567.12343 -567.12343 19000 -10473.27 -10473.27 -10536.201 -10536.201 243.54884 243.54884 28167.246 28167.246 1458.4807 1458.4807 Loop time of 6.25459 on 1 procs for 1000 steps with 2000 atoms Performance: 13.814 ns/day, 1.737 hours/ns, 159.883 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9081 | 5.9081 | 5.9081 | 0.0 | 94.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088598 | 0.088598 | 0.088598 | 0.0 | 1.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24761 | 0.24761 | 0.24761 | 0.0 | 3.96 Other | | 0.0102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116770 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.787602735424, Press = 1.57737127547671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10473.27 -10473.27 -10536.201 -10536.201 243.54884 243.54884 28167.246 28167.246 1458.4807 1458.4807 20000 -10473.555 -10473.555 -10539.403 -10539.403 254.83998 254.83998 28185.054 28185.054 -453.26053 -453.26053 Loop time of 6.18372 on 1 procs for 1000 steps with 2000 atoms Performance: 13.972 ns/day, 1.718 hours/ns, 161.715 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8878 | 5.8878 | 5.8878 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058619 | 0.058619 | 0.058619 | 0.0 | 0.95 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20732 | 0.20732 | 0.20732 | 0.0 | 3.35 Other | | 0.02991 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116846 ave 116846 max 116846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116846 Ave neighs/atom = 58.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.827312995712, Press = 1.33563942708567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10473.555 -10473.555 -10539.403 -10539.403 254.83998 254.83998 28185.054 28185.054 -453.26053 -453.26053 21000 -10471.11 -10471.11 -10538.092 -10538.092 259.2275 259.2275 28174.38 28174.38 281.8447 281.8447 Loop time of 6.29347 on 1 procs for 1000 steps with 2000 atoms Performance: 13.729 ns/day, 1.748 hours/ns, 158.895 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7956 | 5.7956 | 5.7956 | 0.0 | 92.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059078 | 0.059078 | 0.059078 | 0.0 | 0.94 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38841 | 0.38841 | 0.38841 | 0.0 | 6.17 Other | | 0.05032 | | | 0.80 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116714 ave 116714 max 116714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116714 Ave neighs/atom = 58.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.987387849075, Press = 0.870477175714058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10471.11 -10471.11 -10538.092 -10538.092 259.2275 259.2275 28174.38 28174.38 281.8447 281.8447 22000 -10473.706 -10473.706 -10538.596 -10538.596 251.13042 251.13042 28190.998 28190.998 -644.9588 -644.9588 Loop time of 6.29903 on 1 procs for 1000 steps with 2000 atoms Performance: 13.716 ns/day, 1.750 hours/ns, 158.755 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.963 | 5.963 | 5.963 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2472 | 0.2472 | 0.2472 | 0.0 | 3.92 Other | | 0.07024 | | | 1.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103064169082, Press = -0.401373167479351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10473.706 -10473.706 -10538.596 -10538.596 251.13042 251.13042 28190.998 28190.998 -644.9588 -644.9588 23000 -10474.408 -10474.408 -10537.856 -10537.856 245.55008 245.55008 28175.42 28175.42 818.48248 818.48248 Loop time of 5.58849 on 1 procs for 1000 steps with 2000 atoms Performance: 15.460 ns/day, 1.552 hours/ns, 178.939 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2675 | 5.2675 | 5.2675 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038529 | 0.038529 | 0.038529 | 0.0 | 0.69 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.27218 | 0.27218 | 0.27218 | 0.0 | 4.87 Other | | 0.01024 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116740 ave 116740 max 116740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116740 Ave neighs/atom = 58.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.195525113075, Press = 0.373326915036148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10474.408 -10474.408 -10537.856 -10537.856 245.55008 245.55008 28175.42 28175.42 818.48248 818.48248 24000 -10472.769 -10472.769 -10537.518 -10537.518 250.58602 250.58602 28124.773 28124.773 3685.0102 3685.0102 Loop time of 5.96156 on 1 procs for 1000 steps with 2000 atoms Performance: 14.493 ns/day, 1.656 hours/ns, 167.741 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5859 | 5.5859 | 5.5859 | 0.0 | 93.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3068 | 0.3068 | 0.3068 | 0.0 | 5.15 Other | | 0.03018 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116738 ave 116738 max 116738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116738 Ave neighs/atom = 58.369 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.067838790671, Press = 0.220172741737442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10472.769 -10472.769 -10537.518 -10537.518 250.58602 250.58602 28124.773 28124.773 3685.0102 3685.0102 25000 -10473.312 -10473.312 -10537.691 -10537.691 249.15433 249.15433 28160.286 28160.286 1388.1144 1388.1144 Loop time of 5.95411 on 1 procs for 1000 steps with 2000 atoms Performance: 14.511 ns/day, 1.654 hours/ns, 167.951 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6599 | 5.6599 | 5.6599 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058242 | 0.058242 | 0.058242 | 0.0 | 0.98 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.226 | 0.226 | 0.226 | 0.0 | 3.80 Other | | 0.009963 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085935421579, Press = 1.91289401528556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10473.312 -10473.312 -10537.691 -10537.691 249.15433 249.15433 28160.286 28160.286 1388.1144 1388.1144 26000 -10473.44 -10473.44 -10537.85 -10537.85 249.27187 249.27187 28168.758 28168.758 566.34599 566.34599 Loop time of 5.17867 on 1 procs for 1000 steps with 2000 atoms Performance: 16.684 ns/day, 1.439 hours/ns, 193.100 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9001 | 4.9001 | 4.9001 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028737 | 0.028737 | 0.028737 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23944 | 0.23944 | 0.23944 | 0.0 | 4.62 Other | | 0.0104 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116732 ave 116732 max 116732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116732 Ave neighs/atom = 58.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.941328632566, Press = 0.27853798118591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10473.44 -10473.44 -10537.85 -10537.85 249.27187 249.27187 28168.758 28168.758 566.34599 566.34599 27000 -10472.399 -10472.399 -10538.343 -10538.343 255.21113 255.21113 28183.433 28183.433 -342.2524 -342.2524 Loop time of 5.36551 on 1 procs for 1000 steps with 2000 atoms Performance: 16.103 ns/day, 1.490 hours/ns, 186.376 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1262 | 5.1262 | 5.1262 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082074 | 0.082074 | 0.082074 | 0.0 | 1.53 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.14694 | 0.14694 | 0.14694 | 0.0 | 2.74 Other | | 0.01019 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116746 ave 116746 max 116746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116746 Ave neighs/atom = 58.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961540923249, Press = 0.415872926952385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10472.399 -10472.399 -10538.343 -10538.343 255.21113 255.21113 28183.433 28183.433 -342.2524 -342.2524 28000 -10475.936 -10475.936 -10541.085 -10541.085 252.13379 252.13379 28174.063 28174.063 -549.28022 -549.28022 Loop time of 6.00849 on 1 procs for 1000 steps with 2000 atoms Performance: 14.380 ns/day, 1.669 hours/ns, 166.431 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7374 | 5.7374 | 5.7374 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058823 | 0.058823 | 0.058823 | 0.0 | 0.98 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.20204 | 0.20204 | 0.20204 | 0.0 | 3.36 Other | | 0.01023 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116726 ave 116726 max 116726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116726 Ave neighs/atom = 58.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944988009145, Press = -2.58315092089466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10475.936 -10475.936 -10541.085 -10541.085 252.13379 252.13379 28174.063 28174.063 -549.28022 -549.28022 29000 -10472.005 -10472.005 -10537.544 -10537.544 253.64226 253.64226 28188.109 28188.109 -182.01758 -182.01758 Loop time of 6.25178 on 1 procs for 1000 steps with 2000 atoms Performance: 13.820 ns/day, 1.737 hours/ns, 159.954 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9345 | 5.9345 | 5.9345 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078211 | 0.078211 | 0.078211 | 0.0 | 1.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20878 | 0.20878 | 0.20878 | 0.0 | 3.34 Other | | 0.03023 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116714 ave 116714 max 116714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116714 Ave neighs/atom = 58.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849341884551, Press = -0.396105111372789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10472.005 -10472.005 -10537.544 -10537.544 253.64226 253.64226 28188.109 28188.109 -182.01758 -182.01758 30000 -10473.906 -10473.906 -10535.669 -10535.669 239.02974 239.02974 28186.871 28186.871 33.520002 33.520002 Loop time of 6.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 13.733 ns/day, 1.748 hours/ns, 158.952 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9142 | 5.9142 | 5.9142 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038531 | 0.038531 | 0.038531 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30821 | 0.30821 | 0.30821 | 0.0 | 4.90 Other | | 0.03025 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116788 ave 116788 max 116788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116788 Ave neighs/atom = 58.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839024678393, Press = -2.2436309313483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10473.906 -10473.906 -10535.669 -10535.669 239.02974 239.02974 28186.871 28186.871 33.520002 33.520002 31000 -10474.462 -10474.462 -10539.532 -10539.532 251.8271 251.8271 28193.061 28193.061 -1421.3458 -1421.3458 Loop time of 6.20907 on 1 procs for 1000 steps with 2000 atoms Performance: 13.915 ns/day, 1.725 hours/ns, 161.055 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8224 | 5.8224 | 5.8224 | 0.0 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03857 | 0.03857 | 0.03857 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29784 | 0.29784 | 0.29784 | 0.0 | 4.80 Other | | 0.05024 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116780 ave 116780 max 116780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116780 Ave neighs/atom = 58.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846171261167, Press = -1.21281411955338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10474.462 -10474.462 -10539.532 -10539.532 251.8271 251.8271 28193.061 28193.061 -1421.3458 -1421.3458 32000 -10471.38 -10471.38 -10537.926 -10537.926 257.53861 257.53861 28214.088 28214.088 -1910.763 -1910.763 Loop time of 6.06638 on 1 procs for 1000 steps with 2000 atoms Performance: 14.242 ns/day, 1.685 hours/ns, 164.843 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7312 | 5.7312 | 5.7312 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078298 | 0.078298 | 0.078298 | 0.0 | 1.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24669 | 0.24669 | 0.24669 | 0.0 | 4.07 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116690 ave 116690 max 116690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116690 Ave neighs/atom = 58.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.777347969202, Press = -1.15726971071965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10471.38 -10471.38 -10537.926 -10537.926 257.53861 257.53861 28214.088 28214.088 -1910.763 -1910.763 33000 -10474.747 -10474.747 -10539.922 -10539.922 252.23379 252.23379 28159.146 28159.146 896.11637 896.11637 Loop time of 6.19337 on 1 procs for 1000 steps with 2000 atoms Performance: 13.950 ns/day, 1.720 hours/ns, 161.463 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6758 | 5.6758 | 5.6758 | 0.0 | 91.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058794 | 0.058794 | 0.058794 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.4083 | 0.4083 | 0.4083 | 0.0 | 6.59 Other | | 0.05047 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116708 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.724725952708, Press = -1.39890464591441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10474.747 -10474.747 -10539.922 -10539.922 252.23379 252.23379 28159.146 28159.146 896.11637 896.11637 34000 -10473.104 -10473.104 -10538.717 -10538.717 253.9283 253.9283 28165.557 28165.557 711.07656 711.07656 Loop time of 6.37201 on 1 procs for 1000 steps with 2000 atoms Performance: 13.559 ns/day, 1.770 hours/ns, 156.936 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0459 | 6.0459 | 6.0459 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 0.61 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2568 | 0.2568 | 0.2568 | 0.0 | 4.03 Other | | 0.03048 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116692 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 58.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.804249104207, Press = -1.31702132235198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10473.104 -10473.104 -10538.717 -10538.717 253.9283 253.9283 28165.557 28165.557 711.07656 711.07656 35000 -10470.018 -10470.018 -10537.181 -10537.181 259.92941 259.92941 28150.565 28150.565 2331.0071 2331.0071 Loop time of 6.06963 on 1 procs for 1000 steps with 2000 atoms Performance: 14.235 ns/day, 1.686 hours/ns, 164.755 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7644 | 5.7644 | 5.7644 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058484 | 0.058484 | 0.058484 | 0.0 | 0.96 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23658 | 0.23658 | 0.23658 | 0.0 | 3.90 Other | | 0.0101 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116712 ave 116712 max 116712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116712 Ave neighs/atom = 58.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.859668691617, Press = -0.534346943231576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10470.018 -10470.018 -10537.181 -10537.181 259.92941 259.92941 28150.565 28150.565 2331.0071 2331.0071 36000 -10473.38 -10473.38 -10538.006 -10538.006 250.10895 250.10895 28158.386 28158.386 1314.8434 1314.8434 Loop time of 6.03869 on 1 procs for 1000 steps with 2000 atoms Performance: 14.308 ns/day, 1.677 hours/ns, 165.599 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.723 | 5.723 | 5.723 | 0.0 | 94.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078844 | 0.078844 | 0.078844 | 0.0 | 1.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 3.42 Other | | 0.0301 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116816 ave 116816 max 116816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116816 Ave neighs/atom = 58.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88572913372, Press = 0.321918622457998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10473.38 -10473.38 -10538.006 -10538.006 250.10895 250.10895 28158.386 28158.386 1314.8434 1314.8434 37000 -10473.914 -10473.914 -10539.99 -10539.99 255.72194 255.72194 28141.973 28141.973 1665.5388 1665.5388 Loop time of 5.90451 on 1 procs for 1000 steps with 2000 atoms Performance: 14.633 ns/day, 1.640 hours/ns, 169.362 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6084 | 5.6084 | 5.6084 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07859 | 0.07859 | 0.07859 | 0.0 | 1.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20735 | 0.20735 | 0.20735 | 0.0 | 3.51 Other | | 0.01018 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116718 ave 116718 max 116718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116718 Ave neighs/atom = 58.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902783078794, Press = -2.72457578324151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10473.914 -10473.914 -10539.99 -10539.99 255.72194 255.72194 28141.973 28141.973 1665.5388 1665.5388 38000 -10470.626 -10470.626 -10538.214 -10538.214 261.57111 261.57111 28133.971 28133.971 2712.3639 2712.3639 Loop time of 5.65879 on 1 procs for 1000 steps with 2000 atoms Performance: 15.268 ns/day, 1.572 hours/ns, 176.716 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3414 | 5.3414 | 5.3414 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.67 Output | 0.020081 | 0.020081 | 0.020081 | 0.0 | 0.35 Modify | 0.249 | 0.249 | 0.249 | 0.0 | 4.40 Other | | 0.01013 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116720 ave 116720 max 116720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116720 Ave neighs/atom = 58.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92453757263, Press = 0.124755996289233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10470.626 -10470.626 -10538.214 -10538.214 261.57111 261.57111 28133.971 28133.971 2712.3639 2712.3639 39000 -10471.762 -10471.762 -10536.523 -10536.523 250.63219 250.63219 28182.427 28182.427 39.465826 39.465826 Loop time of 5.05377 on 1 procs for 1000 steps with 2000 atoms Performance: 17.096 ns/day, 1.404 hours/ns, 197.872 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.679 | 4.679 | 4.679 | 0.0 | 92.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098314 | 0.098314 | 0.098314 | 0.0 | 1.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 4.88 Other | | 0.03005 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116774 ave 116774 max 116774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116774 Ave neighs/atom = 58.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.939748219485, Press = 0.505301305704636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10471.762 -10471.762 -10536.523 -10536.523 250.63219 250.63219 28182.427 28182.427 39.465826 39.465826 40000 -10472.651 -10472.651 -10538.963 -10538.963 256.63395 256.63395 28212.509 28212.509 -1941.4218 -1941.4218 Loop time of 6.0814 on 1 procs for 1000 steps with 2000 atoms Performance: 14.207 ns/day, 1.689 hours/ns, 164.436 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6438 | 5.6438 | 5.6438 | 0.0 | 92.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058548 | 0.058548 | 0.058548 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32887 | 0.32887 | 0.32887 | 0.0 | 5.41 Other | | 0.05016 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116756 ave 116756 max 116756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116756 Ave neighs/atom = 58.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996137020888, Press = -1.14364040266019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10472.651 -10472.651 -10538.963 -10538.963 256.63395 256.63395 28212.509 28212.509 -1941.4218 -1941.4218 41000 -10468.896 -10468.896 -10536.28 -10536.28 260.78364 260.78364 28193.775 28193.775 75.514289 75.514289 Loop time of 5.56297 on 1 procs for 1000 steps with 2000 atoms Performance: 15.531 ns/day, 1.545 hours/ns, 179.760 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2285 | 5.2285 | 5.2285 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07831 | 0.07831 | 0.07831 | 0.0 | 1.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22605 | 0.22605 | 0.22605 | 0.0 | 4.06 Other | | 0.03009 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116726 ave 116726 max 116726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116726 Ave neighs/atom = 58.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.044117226267, Press = 0.760117559298583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10468.896 -10468.896 -10536.28 -10536.28 260.78364 260.78364 28193.775 28193.775 75.514289 75.514289 42000 -10472.409 -10472.409 -10537.879 -10537.879 253.37415 253.37415 28212.695 28212.695 -1495.9786 -1495.9786 Loop time of 5.43182 on 1 procs for 1000 steps with 2000 atoms Performance: 15.906 ns/day, 1.509 hours/ns, 184.100 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1697 | 5.1697 | 5.1697 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23409 | 0.23409 | 0.23409 | 0.0 | 4.31 Other | | 0.009942 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116762 ave 116762 max 116762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116762 Ave neighs/atom = 58.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.0541075629, Press = -0.488591129357429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10472.409 -10472.409 -10537.879 -10537.879 253.37415 253.37415 28212.695 28212.695 -1495.9786 -1495.9786 43000 -10475.93 -10475.93 -10538.84 -10538.84 243.46618 243.46618 28187.825 28187.825 -992.75769 -992.75769 Loop time of 5.58967 on 1 procs for 1000 steps with 2000 atoms Performance: 15.457 ns/day, 1.553 hours/ns, 178.901 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0998 | 5.0998 | 5.0998 | 0.0 | 91.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078257 | 0.078257 | 0.078257 | 0.0 | 1.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.36151 | 0.36151 | 0.36151 | 0.0 | 6.47 Other | | 0.05011 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.023495546062, Press = -1.39936315472798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10475.93 -10475.93 -10538.84 -10538.84 243.46618 243.46618 28187.825 28187.825 -992.75769 -992.75769 44000 -10471.803 -10471.803 -10537.779 -10537.779 255.33192 255.33192 28176.96 28176.96 829.58825 829.58825 Loop time of 5.36536 on 1 procs for 1000 steps with 2000 atoms Performance: 16.103 ns/day, 1.490 hours/ns, 186.381 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9898 | 4.9898 | 4.9898 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09834 | 0.09834 | 0.09834 | 0.0 | 1.83 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26701 | 0.26701 | 0.26701 | 0.0 | 4.98 Other | | 0.01012 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116694 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.984289454054, Press = -1.39537867820358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10471.803 -10471.803 -10537.779 -10537.779 255.33192 255.33192 28176.96 28176.96 829.58825 829.58825 45000 -10472.382 -10472.382 -10537.73 -10537.73 252.90418 252.90418 28120.487 28120.487 4198.2045 4198.2045 Loop time of 5.45221 on 1 procs for 1000 steps with 2000 atoms Performance: 15.847 ns/day, 1.515 hours/ns, 183.412 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1354 | 5.1354 | 5.1354 | 0.0 | 94.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038437 | 0.038437 | 0.038437 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 4.55 Other | | 0.03003 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116790 ave 116790 max 116790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116790 Ave neighs/atom = 58.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 28182.4376920002 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0