# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050000071525574*${_u_distance} variable latticeconst_converted equal 4.050000071525574*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05000007152557 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000337124 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.1285195946 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1285195946/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1285195946/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.1285195946/(1*1*${_u_distance}) variable V0_metal equal 66430.1285195946/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.1285195946*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.1285195946 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66430.129 66430.129 2602.6502 2602.6502 1000 -13108.13 -13108.13 -13281.728 -13281.728 335.83712 335.83712 67135.648 67135.648 1106.0393 1106.0393 Loop time of 27.1755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.179 ns/day, 7.549 hours/ns, 36.798 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.555 | 26.555 | 26.555 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.56 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.42566 | 0.42566 | 0.42566 | 0.0 | 1.57 Other | | 0.04164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13108.13 -13108.13 -13281.728 -13281.728 335.83712 335.83712 67135.648 67135.648 1106.0393 1106.0393 2000 -13118.16 -13118.16 -13278.831 -13278.831 310.82775 310.82775 67200.268 67200.268 -31.195057 -31.195057 Loop time of 27.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 3.163 ns/day, 7.587 hours/ns, 36.613 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.852 | 26.852 | 26.852 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32638 | 0.32638 | 0.32638 | 0.0 | 1.19 Other | | 0.02153 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558026 ave 558026 max 558026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558026 Ave neighs/atom = 139.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13118.16 -13118.16 -13278.831 -13278.831 310.82775 310.82775 67200.268 67200.268 -31.195057 -31.195057 3000 -13117.489 -13117.489 -13277.609 -13277.609 309.7628 309.7628 67248.577 67248.577 -426.84518 -426.84518 Loop time of 26.7302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.425 hours/ns, 37.411 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.229 | 26.229 | 26.229 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05308 | 0.05308 | 0.05308 | 0.0 | 0.20 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38652 | 0.38652 | 0.38652 | 0.0 | 1.45 Other | | 0.06185 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8067 ave 8067 max 8067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557800 ave 557800 max 557800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557800 Ave neighs/atom = 139.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13117.489 -13117.489 -13277.609 -13277.609 309.7628 309.7628 67248.577 67248.577 -426.84518 -426.84518 4000 -13113.311 -13113.311 -13278.172 -13278.172 318.93472 318.93472 67255.26 67255.26 -462.41442 -462.41442 Loop time of 27.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 3.123 ns/day, 7.686 hours/ns, 36.142 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.247 | 27.247 | 27.247 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.37 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.29771 | 0.29771 | 0.29771 | 0.0 | 1.08 Other | | 0.02165 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557756 ave 557756 max 557756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557756 Ave neighs/atom = 139.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13113.311 -13113.311 -13278.172 -13278.172 318.93472 318.93472 67255.26 67255.26 -462.41442 -462.41442 5000 -13119.17 -13119.17 -13280.312 -13280.312 311.74118 311.74118 67240.673 67240.673 -493.67944 -493.67944 Loop time of 25.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.510 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.417 | 25.417 | 25.417 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10206 | 0.10206 | 0.10206 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42687 | 0.42687 | 0.42687 | 0.0 | 1.64 Other | | 0.0214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557670 ave 557670 max 557670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557670 Ave neighs/atom = 139.417 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.525827476867, Press = -23.6272035515008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13119.17 -13119.17 -13280.312 -13280.312 311.74118 311.74118 67240.673 67240.673 -493.67944 -493.67944 6000 -13113.693 -13113.693 -13279.89 -13279.89 321.51988 321.51988 67284.543 67284.543 -872.08167 -872.08167 Loop time of 27.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.022 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.445 | 26.445 | 26.445 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17285 | 0.17285 | 0.17285 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33179 | 0.33179 | 0.33179 | 0.0 | 1.23 Other | | 0.0615 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8011 ave 8011 max 8011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557820 ave 557820 max 557820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557820 Ave neighs/atom = 139.455 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.775491113322, Press = 12.45602046689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13113.693 -13113.693 -13279.89 -13279.89 321.51988 321.51988 67284.543 67284.543 -872.08167 -872.08167 7000 -13119.884 -13119.884 -13281.669 -13281.669 312.98415 312.98415 67227.449 67227.449 -393.73388 -393.73388 Loop time of 26.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.361 hours/ns, 37.736 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.053 | 26.053 | 26.053 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093032 | 0.093032 | 0.093032 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33226 | 0.33226 | 0.33226 | 0.0 | 1.25 Other | | 0.0215 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8021 ave 8021 max 8021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557560 ave 557560 max 557560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557560 Ave neighs/atom = 139.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.134436023942, Press = 20.0118914786241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13119.884 -13119.884 -13281.669 -13281.669 312.98415 312.98415 67227.449 67227.449 -393.73388 -393.73388 8000 -13109.952 -13109.952 -13274.845 -13274.845 318.99632 318.99632 67182.949 67182.949 545.4331 545.4331 Loop time of 24.5418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.521 ns/day, 6.817 hours/ns, 40.747 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27594 | 0.27594 | 0.27594 | 0.0 | 1.12 Other | | 0.04167 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557676 ave 557676 max 557676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557676 Ave neighs/atom = 139.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.44750015459, Press = 9.17062967923547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13109.952 -13109.952 -13274.845 -13274.845 318.99632 318.99632 67182.949 67182.949 545.4331 545.4331 9000 -13118.718 -13118.718 -13279.551 -13279.551 311.14135 311.14135 67163.901 67163.901 475.34304 475.34304 Loop time of 24.2893 on 1 procs for 1000 steps with 4000 atoms Performance: 3.557 ns/day, 6.747 hours/ns, 41.170 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.782 | 23.782 | 23.782 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072827 | 0.072827 | 0.072827 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39231 | 0.39231 | 0.39231 | 0.0 | 1.62 Other | | 0.04189 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557884 ave 557884 max 557884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557884 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.540340378518, Press = 0.846035784692817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13118.718 -13118.718 -13279.551 -13279.551 311.14135 311.14135 67163.901 67163.901 475.34304 475.34304 10000 -13113.899 -13113.899 -13277.106 -13277.106 315.73537 315.73537 67205.238 67205.238 229.00673 229.00673 Loop time of 26.0602 on 1 procs for 1000 steps with 4000 atoms Performance: 3.315 ns/day, 7.239 hours/ns, 38.373 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.593 | 25.593 | 25.593 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074358 | 0.074358 | 0.074358 | 0.0 | 0.29 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.37087 | 0.37087 | 0.37087 | 0.0 | 1.42 Other | | 0.02167 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8087 ave 8087 max 8087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557996 ave 557996 max 557996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557996 Ave neighs/atom = 139.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.618180478048, Press = -0.266087553562049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13113.899 -13113.899 -13277.106 -13277.106 315.73537 315.73537 67205.238 67205.238 229.00673 229.00673 11000 -13118.698 -13118.698 -13279.032 -13279.032 310.1769 310.1769 67208.969 67208.969 -54.51456 -54.51456 Loop time of 29.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.539 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.196 | 29.196 | 29.196 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38204 | 0.38204 | 0.38204 | 0.0 | 1.28 Other | | 0.1143 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8022 ave 8022 max 8022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557802 ave 557802 max 557802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557802 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.556387971137, Press = 0.782641288682785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13118.698 -13118.698 -13279.032 -13279.032 310.1769 310.1769 67208.969 67208.969 -54.51456 -54.51456 12000 -13112.931 -13112.931 -13276.818 -13276.818 317.05052 317.05052 67209.431 67209.431 169.61821 169.61821 Loop time of 28.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.049 hours/ns, 34.511 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.294 | 28.294 | 28.294 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21066 | 0.21066 | 0.21066 | 0.0 | 0.73 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.43784 | 0.43784 | 0.43784 | 0.0 | 1.51 Other | | 0.03347 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557614 ave 557614 max 557614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557614 Ave neighs/atom = 139.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.493925930534, Press = 0.422474626975573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13112.931 -13112.931 -13276.818 -13276.818 317.05052 317.05052 67209.431 67209.431 169.61821 169.61821 13000 -13119.864 -13119.864 -13281.596 -13281.596 312.88155 312.88155 67141.978 67141.978 647.45093 647.45093 Loop time of 28.0605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.637 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.538 | 27.538 | 27.538 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11584 | 0.11584 | 0.11584 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37462 | 0.37462 | 0.37462 | 0.0 | 1.34 Other | | 0.03156 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8013 ave 8013 max 8013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557760 ave 557760 max 557760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557760 Ave neighs/atom = 139.44 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.443002157702, Press = -0.728545804207695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13119.864 -13119.864 -13281.596 -13281.596 312.88155 312.88155 67141.978 67141.978 647.45093 647.45093 14000 -13116.343 -13116.343 -13276.631 -13276.631 310.08808 310.08808 67105.475 67105.475 1342.2721 1342.2721 Loop time of 26.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 3.221 ns/day, 7.452 hours/ns, 37.275 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.323 | 26.323 | 26.323 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092561 | 0.092561 | 0.092561 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 1.38 Other | | 0.0413 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8004 ave 8004 max 8004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557946 ave 557946 max 557946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557946 Ave neighs/atom = 139.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176301907292, Press = -3.12340421369252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13116.343 -13116.343 -13276.631 -13276.631 310.08808 310.08808 67105.475 67105.475 1342.2721 1342.2721 15000 -13120.338 -13120.338 -13282.63 -13282.63 313.96534 313.96534 67168.255 67168.255 299.60538 299.60538 Loop time of 28.0102 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.781 hours/ns, 35.701 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.539 | 27.539 | 27.539 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1272 | 0.1272 | 0.1272 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32205 | 0.32205 | 0.32205 | 0.0 | 1.15 Other | | 0.02156 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8043 ave 8043 max 8043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558204 ave 558204 max 558204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558204 Ave neighs/atom = 139.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.124297870758, Press = -4.02816783720401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13120.338 -13120.338 -13282.63 -13282.63 313.96534 313.96534 67168.255 67168.255 299.60538 299.60538 16000 -13115.692 -13115.692 -13276.078 -13276.078 310.27886 310.27886 67230.731 67230.731 -159.8836 -159.8836 Loop time of 25.8387 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.702 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.292 | 25.292 | 25.292 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33192 | 0.33192 | 0.33192 | 0.0 | 1.28 Other | | 0.1016 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557918 ave 557918 max 557918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557918 Ave neighs/atom = 139.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.075460749324, Press = -2.90683406624853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13115.692 -13115.692 -13276.078 -13276.078 310.27886 310.27886 67230.731 67230.731 -159.8836 -159.8836 17000 -13115.788 -13115.788 -13278.999 -13278.999 315.74396 315.74396 67293.229 67293.229 -1037.5788 -1037.5788 Loop time of 25.8056 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.168 hours/ns, 38.751 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.387 | 25.387 | 25.387 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27382 | 0.27382 | 0.27382 | 0.0 | 1.06 Other | | 0.04166 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557716 ave 557716 max 557716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557716 Ave neighs/atom = 139.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.001890817527, Press = -1.67258734373869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13115.788 -13115.788 -13278.999 -13278.999 315.74396 315.74396 67293.229 67293.229 -1037.5788 -1037.5788 18000 -13119.71 -13119.71 -13283.59 -13283.59 317.03661 317.03661 67297.745 67297.745 -1323.1703 -1323.1703 Loop time of 25.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.114 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.013 | 25.013 | 25.013 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072745 | 0.072745 | 0.072745 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38369 | 0.38369 | 0.38369 | 0.0 | 1.50 Other | | 0.09721 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7986 ave 7986 max 7986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557518 ave 557518 max 557518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557518 Ave neighs/atom = 139.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.897253039794, Press = -0.145474304313979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13119.71 -13119.71 -13283.59 -13283.59 317.03661 317.03661 67297.745 67297.745 -1323.1703 -1323.1703 19000 -13115.104 -13115.104 -13280.279 -13280.279 319.54128 319.54128 67299.051 67299.051 -1097.3635 -1097.3635 Loop time of 24.8904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.176 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.315 | 24.315 | 24.315 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094438 | 0.094438 | 0.094438 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40561 | 0.40561 | 0.40561 | 0.0 | 1.63 Other | | 0.0749 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8019 ave 8019 max 8019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557524 ave 557524 max 557524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557524 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.802320276789, Press = 0.672984386066834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13115.104 -13115.104 -13280.279 -13280.279 319.54128 319.54128 67299.051 67299.051 -1097.3635 -1097.3635 20000 -13122.464 -13122.464 -13281.228 -13281.228 307.1409 307.1409 67210.064 67210.064 -175.13033 -175.13033 Loop time of 23.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.581 hours/ns, 42.211 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43516 | 0.43516 | 0.43516 | 0.0 | 1.84 Other | | 0.0422 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557452 ave 557452 max 557452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557452 Ave neighs/atom = 139.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.772127261708, Press = 0.794097604991459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13122.464 -13122.464 -13281.228 -13281.228 307.1409 307.1409 67210.064 67210.064 -175.13033 -175.13033 21000 -13112.328 -13112.328 -13277.337 -13277.337 319.22281 319.22281 67202.002 67202.002 169.93646 169.93646 Loop time of 19.3209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.472 ns/day, 5.367 hours/ns, 51.757 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.003 | 19.003 | 19.003 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053447 | 0.053447 | 0.053447 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24194 | 0.24194 | 0.24194 | 0.0 | 1.25 Other | | 0.02215 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8011 ave 8011 max 8011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557768 ave 557768 max 557768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557768 Ave neighs/atom = 139.442 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73513356644, Press = 0.220556073035547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13112.328 -13112.328 -13277.337 -13277.337 319.22281 319.22281 67202.002 67202.002 169.93646 169.93646 22000 -13115.695 -13115.695 -13277.722 -13277.722 313.45323 313.45323 67187.651 67187.651 354.67153 354.67153 Loop time of 21.6307 on 1 procs for 1000 steps with 4000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.231 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.223 | 21.223 | 21.223 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053079 | 0.053079 | 0.053079 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3334 | 0.3334 | 0.3334 | 0.0 | 1.54 Other | | 0.02158 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557832 ave 557832 max 557832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557832 Ave neighs/atom = 139.458 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.792761309233, Press = 0.0270543796731168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13115.695 -13115.695 -13277.722 -13277.722 313.45323 313.45323 67187.651 67187.651 354.67153 354.67153 23000 -13117.888 -13117.888 -13278.973 -13278.973 311.62966 311.62966 67185.766 67185.766 294.08759 294.08759 Loop time of 23.3577 on 1 procs for 1000 steps with 4000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.812 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.892 | 22.892 | 22.892 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.48 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33215 | 0.33215 | 0.33215 | 0.0 | 1.42 Other | | 0.02155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8013 ave 8013 max 8013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557776 ave 557776 max 557776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557776 Ave neighs/atom = 139.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936253474695, Press = -0.991032050057388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13117.888 -13117.888 -13278.973 -13278.973 311.62966 311.62966 67185.766 67185.766 294.08759 294.08759 24000 -13112.366 -13112.366 -13277.112 -13277.112 318.71354 318.71354 67198.71 67198.71 213.776 213.776 Loop time of 21.0287 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.554 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.609 | 20.609 | 20.609 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082884 | 0.082884 | 0.082884 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31504 | 0.31504 | 0.31504 | 0.0 | 1.50 Other | | 0.0214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8038 ave 8038 max 8038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557876 ave 557876 max 557876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557876 Ave neighs/atom = 139.469 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.984896020864, Press = -2.05789724989038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13112.366 -13112.366 -13277.112 -13277.112 318.71354 318.71354 67198.71 67198.71 213.776 213.776 25000 -13115.132 -13115.132 -13276.082 -13276.082 311.36932 311.36932 67243.688 67243.688 -375.07715 -375.07715 Loop time of 19.0238 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.566 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072497 | 0.072497 | 0.072497 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30344 | 0.30344 | 0.30344 | 0.0 | 1.60 Other | | 0.02157 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8051 ave 8051 max 8051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557788 ave 557788 max 557788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557788 Ave neighs/atom = 139.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.949745734648, Press = -2.05974730800382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13115.132 -13115.132 -13276.082 -13276.082 311.36932 311.36932 67243.688 67243.688 -375.07715 -375.07715 26000 -13121.063 -13121.063 -13279.309 -13279.309 306.13804 306.13804 67274.088 67274.088 -884.07249 -884.07249 Loop time of 18.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.738 ns/day, 5.065 hours/ns, 54.843 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.889 | 17.889 | 17.889 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072322 | 0.072322 | 0.072322 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25079 | 0.25079 | 0.25079 | 0.0 | 1.38 Other | | 0.0215 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8012 ave 8012 max 8012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557606 ave 557606 max 557606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557606 Ave neighs/atom = 139.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889821102343, Press = -1.39893246682521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13121.063 -13121.063 -13279.309 -13279.309 306.13804 306.13804 67274.088 67274.088 -884.07249 -884.07249 27000 -13117.263 -13117.263 -13280.383 -13280.383 315.56732 315.56732 67271.937 67271.937 -824.20956 -824.20956 Loop time of 18.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.322 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.072 | 18.072 | 18.072 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.56 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.19232 | 0.19232 | 0.19232 | 0.0 | 1.04 Other | | 0.04171 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557578 ave 557578 max 557578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557578 Ave neighs/atom = 139.394 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.796301634211, Press = 0.0758046471261531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13117.263 -13117.263 -13280.383 -13280.383 315.56732 315.56732 67271.937 67271.937 -824.20956 -824.20956 28000 -13118.516 -13118.516 -13279.328 -13279.328 311.10085 311.10085 67221.785 67221.785 -267.92768 -267.92768 Loop time of 16.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.146 ns/day, 4.664 hours/ns, 59.555 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05215 | 0.05215 | 0.05215 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29351 | 0.29351 | 0.29351 | 0.0 | 1.75 Other | | 0.02141 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7979 ave 7979 max 7979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557724 ave 557724 max 557724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557724 Ave neighs/atom = 139.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.794707351044, Press = 0.344068166772578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13118.516 -13118.516 -13279.328 -13279.328 311.10085 311.10085 67221.785 67221.785 -267.92768 -267.92768 29000 -13112.752 -13112.752 -13274.956 -13274.956 313.79496 313.79496 67224.791 67224.791 -18.433448 -18.433448 Loop time of 20.3055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.255 ns/day, 5.640 hours/ns, 49.248 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.004 | 20.004 | 20.004 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074597 | 0.074597 | 0.074597 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20493 | 0.20493 | 0.20493 | 0.0 | 1.01 Other | | 0.02208 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8008 ave 8008 max 8008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557674 ave 557674 max 557674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557674 Ave neighs/atom = 139.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.736897771067, Press = 0.665075218892414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13112.752 -13112.752 -13274.956 -13274.956 313.79496 313.79496 67224.791 67224.791 -18.433448 -18.433448 30000 -13113.923 -13113.923 -13276.895 -13276.895 315.28111 315.28111 67161.135 67161.135 793.31514 793.31514 Loop time of 18.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.716 ns/day, 5.089 hours/ns, 54.582 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093253 | 0.093253 | 0.093253 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27258 | 0.27258 | 0.27258 | 0.0 | 1.49 Other | | 0.04158 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557712 ave 557712 max 557712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557712 Ave neighs/atom = 139.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.791660184618, Press = 1.63228893538969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13113.923 -13113.923 -13276.895 -13276.895 315.28111 315.28111 67161.135 67161.135 793.31514 793.31514 31000 -13116.903 -13116.903 -13279.522 -13279.522 314.59633 314.59633 67118.826 67118.826 1147.5497 1147.5497 Loop time of 16.7228 on 1 procs for 1000 steps with 4000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.798 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.284 | 16.284 | 16.284 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052771 | 0.052771 | 0.052771 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36332 | 0.36332 | 0.36332 | 0.0 | 2.17 Other | | 0.02248 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8058 ave 8058 max 8058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557910 ave 557910 max 557910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557910 Ave neighs/atom = 139.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.826152685143, Press = 0.659064882530791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13116.903 -13116.903 -13279.522 -13279.522 314.59633 314.59633 67118.826 67118.826 1147.5497 1147.5497 32000 -13115.926 -13115.926 -13277.224 -13277.224 312.04224 312.04224 67164.769 67164.769 613.21082 613.21082 Loop time of 16.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 5.300 ns/day, 4.528 hours/ns, 61.347 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.995 | 15.995 | 15.995 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072605 | 0.072605 | 0.072605 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21206 | 0.21206 | 0.21206 | 0.0 | 1.30 Other | | 0.02146 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8088 ave 8088 max 8088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558182 ave 558182 max 558182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558182 Ave neighs/atom = 139.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.853663160339, Press = 0.0136019594064385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13115.926 -13115.926 -13277.224 -13277.224 312.04224 312.04224 67164.769 67164.769 613.21082 613.21082 33000 -13118.967 -13118.967 -13280.784 -13280.784 313.04539 313.04539 67194.987 67194.987 82.833685 82.833685 Loop time of 13.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.876 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052108 | 0.052108 | 0.052108 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17507 | 0.17507 | 0.17507 | 0.0 | 1.29 Other | | 0.02147 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8023 ave 8023 max 8023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557982 ave 557982 max 557982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557982 Ave neighs/atom = 139.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.855931511344, Press = -0.510031997589812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13118.967 -13118.967 -13280.784 -13280.784 313.04539 313.04539 67194.987 67194.987 82.833685 82.833685 34000 -13116.945 -13116.945 -13279.093 -13279.093 313.68669 313.68669 67222.025 67222.025 -84.433486 -84.433486 Loop time of 13.8531 on 1 procs for 1000 steps with 4000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.186 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.557 | 13.557 | 13.557 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052541 | 0.052541 | 0.052541 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22231 | 0.22231 | 0.22231 | 0.0 | 1.60 Other | | 0.02114 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557658 ave 557658 max 557658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557658 Ave neighs/atom = 139.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.871480928391, Press = -0.301786232122231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13116.945 -13116.945 -13279.093 -13279.093 313.68669 313.68669 67222.025 67222.025 -84.433486 -84.433486 35000 -13119.023 -13119.023 -13279.63 -13279.63 310.70608 310.70608 67208.345 67208.345 -57.163494 -57.163494 Loop time of 14.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 5.933 ns/day, 4.045 hours/ns, 68.665 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.298 | 14.298 | 14.298 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072553 | 0.072553 | 0.072553 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17159 | 0.17159 | 0.17159 | 0.0 | 1.18 Other | | 0.02136 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8049 ave 8049 max 8049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557786 ave 557786 max 557786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557786 Ave neighs/atom = 139.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.874433892474, Press = -0.241115771824013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13119.023 -13119.023 -13279.63 -13279.63 310.70608 310.70608 67208.345 67208.345 -57.163494 -57.163494 36000 -13113.609 -13113.609 -13278.068 -13278.068 318.15719 318.15719 67239.099 67239.099 -366.31166 -366.31166 Loop time of 14.1591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.102 ns/day, 3.933 hours/ns, 70.626 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.873 | 13.873 | 13.873 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052337 | 0.052337 | 0.052337 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19183 | 0.19183 | 0.19183 | 0.0 | 1.35 Other | | 0.04143 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557816 ave 557816 max 557816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557816 Ave neighs/atom = 139.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.880165967011, Press = -0.265143829464911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13113.609 -13113.609 -13278.068 -13278.068 318.15719 318.15719 67239.099 67239.099 -366.31166 -366.31166 37000 -13124.703 -13124.703 -13281.301 -13281.301 302.94902 302.94902 67185.281 67185.281 71.11276 71.11276 Loop time of 16.6662 on 1 procs for 1000 steps with 4000 atoms Performance: 5.184 ns/day, 4.629 hours/ns, 60.002 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.331 | 16.331 | 16.331 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072467 | 0.072467 | 0.072467 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22113 | 0.22113 | 0.22113 | 0.0 | 1.33 Other | | 0.04149 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8004 ave 8004 max 8004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557680 ave 557680 max 557680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557680 Ave neighs/atom = 139.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.843409206026, Press = 0.00427864089628273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13124.703 -13124.703 -13281.301 -13281.301 302.94902 302.94902 67185.281 67185.281 71.11276 71.11276 38000 -13115.351 -13115.351 -13279.169 -13279.169 316.91723 316.91723 67205.775 67205.775 106.95876 106.95876 Loop time of 20.7009 on 1 procs for 1000 steps with 4000 atoms Performance: 4.174 ns/day, 5.750 hours/ns, 48.307 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.214 | 20.214 | 20.214 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31297 | 0.31297 | 0.31297 | 0.0 | 1.51 Other | | 0.04144 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8046 ave 8046 max 8046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557884 ave 557884 max 557884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557884 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.81791385818, Press = -0.032036728110523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13115.351 -13115.351 -13279.169 -13279.169 316.91723 316.91723 67205.775 67205.775 106.95876 106.95876 39000 -13119.518 -13119.518 -13281.526 -13281.526 313.41553 313.41553 67187.294 67187.294 58.978714 58.978714 Loop time of 16.9206 on 1 procs for 1000 steps with 4000 atoms Performance: 5.106 ns/day, 4.700 hours/ns, 59.100 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.581 | 16.581 | 16.581 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073069 | 0.073069 | 0.073069 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24452 | 0.24452 | 0.24452 | 0.0 | 1.45 Other | | 0.02189 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8057 ave 8057 max 8057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557720 ave 557720 max 557720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557720 Ave neighs/atom = 139.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.766227228825, Press = -0.0617696835354115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13119.518 -13119.518 -13281.526 -13281.526 313.41553 313.41553 67187.294 67187.294 58.978714 58.978714 40000 -13119.873 -13119.873 -13279.148 -13279.148 308.12671 308.12671 67195.728 67195.728 183.85857 183.85857 Loop time of 18.4932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.074 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.067 | 18.067 | 18.067 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092783 | 0.092783 | 0.092783 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.312 | 0.312 | 0.312 | 0.0 | 1.69 Other | | 0.02173 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8027 ave 8027 max 8027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557916 ave 557916 max 557916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557916 Ave neighs/atom = 139.479 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771690653243, Press = -0.618792887601788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13119.873 -13119.873 -13279.148 -13279.148 308.12671 308.12671 67195.728 67195.728 183.85857 183.85857 41000 -13114.992 -13114.992 -13276.527 -13276.527 312.50198 312.50198 67212.822 67212.822 141.78471 141.78471 Loop time of 19.603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.445 hours/ns, 51.013 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.182 | 19.182 | 19.182 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29144 | 0.29144 | 0.29144 | 0.0 | 1.49 Other | | 0.02169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8015 ave 8015 max 8015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557936 ave 557936 max 557936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557936 Ave neighs/atom = 139.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.726615811499, Press = -0.420274178764931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13114.992 -13114.992 -13276.527 -13276.527 312.50198 312.50198 67212.822 67212.822 141.78471 141.78471 42000 -13121.125 -13121.125 -13279.602 -13279.602 306.58447 306.58447 67175.632 67175.632 340.15248 340.15248 Loop time of 17.6508 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.655 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.303 | 17.303 | 17.303 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092563 | 0.092563 | 0.092563 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23343 | 0.23343 | 0.23343 | 0.0 | 1.32 Other | | 0.02164 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7995 ave 7995 max 7995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557744 ave 557744 max 557744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557744 Ave neighs/atom = 139.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.704116023683, Press = -0.485848282435766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13121.125 -13121.125 -13279.602 -13279.602 306.58447 306.58447 67175.632 67175.632 340.15248 340.15248 43000 -13113.846 -13113.846 -13275.625 -13275.625 312.97296 312.97296 67195.432 67195.432 374.97697 374.97697 Loop time of 17.0821 on 1 procs for 1000 steps with 4000 atoms Performance: 5.058 ns/day, 4.745 hours/ns, 58.541 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.767 | 16.767 | 16.767 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092571 | 0.092571 | 0.092571 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20104 | 0.20104 | 0.20104 | 0.0 | 1.18 Other | | 0.02151 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557886 ave 557886 max 557886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557886 Ave neighs/atom = 139.471 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.74061428154, Press = -0.628952557030609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13113.846 -13113.846 -13275.625 -13275.625 312.97296 312.97296 67195.432 67195.432 374.97697 374.97697 44000 -13116.706 -13116.706 -13278.687 -13278.687 313.36235 313.36235 67200.313 67200.313 103.77576 103.77576 Loop time of 16.7968 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.666 hours/ns, 59.535 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.5 | 16.5 | 16.5 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052745 | 0.052745 | 0.052745 | 0.0 | 0.31 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.22238 | 0.22238 | 0.22238 | 0.0 | 1.32 Other | | 0.02155 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557880 ave 557880 max 557880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557880 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.747867718712, Press = -0.81328659417122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13116.706 -13116.706 -13278.687 -13278.687 313.36235 313.36235 67200.313 67200.313 103.77576 103.77576 45000 -13104.597 -13104.597 -13273.055 -13273.055 325.89382 325.89382 67310.995 67310.995 -883.63036 -883.63036 Loop time of 16.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 5.126 ns/day, 4.682 hours/ns, 59.324 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.543 | 16.543 | 16.543 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073195 | 0.073195 | 0.073195 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21852 | 0.21852 | 0.21852 | 0.0 | 1.30 Other | | 0.02167 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8002 ave 8002 max 8002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557882 ave 557882 max 557882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557882 Ave neighs/atom = 139.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818409011949, Press = -1.36325929560157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13104.597 -13104.597 -13273.055 -13273.055 325.89382 325.89382 67310.995 67310.995 -883.63036 -883.63036 46000 -13116.568 -13116.568 -13277.88 -13277.88 312.0694 312.0694 67301.524 67301.524 -1120.6779 -1120.6779 Loop time of 17.387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.969 ns/day, 4.830 hours/ns, 57.514 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.042 | 17.042 | 17.042 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072298 | 0.072298 | 0.072298 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20086 | 0.20086 | 0.20086 | 0.0 | 1.16 Other | | 0.0714 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557522 ave 557522 max 557522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557522 Ave neighs/atom = 139.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865128758068, Press = -0.511035661422876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13116.568 -13116.568 -13277.88 -13277.88 312.0694 312.0694 67301.524 67301.524 -1120.6779 -1120.6779 47000 -13116.535 -13116.535 -13277.373 -13277.373 311.15201 311.15201 67251.943 67251.943 -562.78481 -562.78481 Loop time of 15.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 5.413 ns/day, 4.434 hours/ns, 62.648 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073788 | 0.073788 | 0.073788 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21219 | 0.21219 | 0.21219 | 0.0 | 1.33 Other | | 0.02323 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8006 ave 8006 max 8006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557618 ave 557618 max 557618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557618 Ave neighs/atom = 139.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859969442226, Press = 0.11300257157212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13116.535 -13116.535 -13277.373 -13277.373 311.15201 311.15201 67251.943 67251.943 -562.78481 -562.78481 48000 -13117.708 -13117.708 -13277.574 -13277.574 309.27173 309.27173 67201.23 67201.23 148.60274 148.60274 Loop time of 17.3966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.966 ns/day, 4.832 hours/ns, 57.483 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.001 | 17.001 | 17.001 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092377 | 0.092377 | 0.092377 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28173 | 0.28173 | 0.28173 | 0.0 | 1.62 Other | | 0.02151 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557780 ave 557780 max 557780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557780 Ave neighs/atom = 139.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847057873262, Press = 0.00400039492798818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13117.708 -13117.708 -13277.574 -13277.574 309.27173 309.27173 67201.23 67201.23 148.60274 148.60274 49000 -13116.382 -13116.382 -13278.695 -13278.695 314.00465 314.00465 67196.29 67196.29 198.90809 198.90809 Loop time of 15.1263 on 1 procs for 1000 steps with 4000 atoms Performance: 5.712 ns/day, 4.202 hours/ns, 66.110 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.881 | 14.881 | 14.881 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052585 | 0.052585 | 0.052585 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17162 | 0.17162 | 0.17162 | 0.0 | 1.13 Other | | 0.02135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8060 ave 8060 max 8060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557872 ave 557872 max 557872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557872 Ave neighs/atom = 139.468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.830365894787, Press = -0.228786088149211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13116.382 -13116.382 -13278.695 -13278.695 314.00465 314.00465 67196.29 67196.29 198.90809 198.90809 50000 -13118.215 -13118.215 -13283.225 -13283.225 319.22376 319.22376 67209.065 67209.065 -149.34475 -149.34475 Loop time of 15.4464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.291 hours/ns, 64.740 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.14 | 15.14 | 15.14 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052691 | 0.052691 | 0.052691 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2323 | 0.2323 | 0.2323 | 0.0 | 1.50 Other | | 0.02154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557788 ave 557788 max 557788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557788 Ave neighs/atom = 139.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.842109640161, Press = -0.427379136488669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13118.215 -13118.215 -13283.225 -13283.225 319.22376 319.22376 67209.065 67209.065 -149.34475 -149.34475 51000 -13112.035 -13112.035 -13275.171 -13275.171 315.59646 315.59646 67230.364 67230.364 -146.8424 -146.8424 Loop time of 19.1697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.166 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.844 | 18.844 | 18.844 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051813 | 0.051813 | 0.051813 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25225 | 0.25225 | 0.25225 | 0.0 | 1.32 Other | | 0.02168 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8026 ave 8026 max 8026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557672 ave 557672 max 557672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557672 Ave neighs/atom = 139.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87611172368, Press = -0.46449222667031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13112.035 -13112.035 -13275.171 -13275.171 315.59646 315.59646 67230.364 67230.364 -146.8424 -146.8424 52000 -13116.317 -13116.317 -13278.813 -13278.813 314.35832 314.35832 67254.149 67254.149 -627.78273 -627.78273 Loop time of 18.0714 on 1 procs for 1000 steps with 4000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.336 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.706 | 17.706 | 17.706 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072039 | 0.072039 | 0.072039 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25141 | 0.25141 | 0.25141 | 0.0 | 1.39 Other | | 0.04147 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557824 ave 557824 max 557824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557824 Ave neighs/atom = 139.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901040152013, Press = -0.530558503321218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13116.317 -13116.317 -13278.813 -13278.813 314.35832 314.35832 67254.149 67254.149 -627.78273 -627.78273 53000 -13116.429 -13116.429 -13275.678 -13275.678 308.07715 308.07715 67287.049 67287.049 -824.41241 -824.41241 Loop time of 18.5453 on 1 procs for 1000 steps with 4000 atoms Performance: 4.659 ns/day, 5.151 hours/ns, 53.922 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29178 | 0.29178 | 0.29178 | 0.0 | 1.57 Other | | 0.06281 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7979 ave 7979 max 7979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557464 ave 557464 max 557464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557464 Ave neighs/atom = 139.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.947467965929, Press = -0.437394296720979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13116.429 -13116.429 -13275.678 -13275.678 308.07715 308.07715 67287.049 67287.049 -824.41241 -824.41241 54000 -13110.755 -13110.755 -13275.111 -13275.111 317.95863 317.95863 67328.754 67328.754 -1271.3088 -1271.3088 Loop time of 19.7245 on 1 procs for 1000 steps with 4000 atoms Performance: 4.380 ns/day, 5.479 hours/ns, 50.698 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.38 | 19.38 | 19.38 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070914 | 0.070914 | 0.070914 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25226 | 0.25226 | 0.25226 | 0.0 | 1.28 Other | | 0.02131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8018 ave 8018 max 8018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557530 ave 557530 max 557530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557530 Ave neighs/atom = 139.382 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67210.7819979597 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0