# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.909122220426797*${_u_distance} variable latticeconst_converted equal 4.909122220426797*1 lattice fcc ${latticeconst_converted} lattice fcc 4.9091222204268 Lattice spacing in x,y,z = 4.90912 4.90912 4.90912 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (49.0912 49.0912 49.0912) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000478983 secs variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 pair_coeff * * Pb mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 118307.297555558 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 118307.297555558/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 118307.297555558/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 118307.297555558/(1*1*${_u_distance}) variable V0_metal equal 118307.297555558/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 118307.297555558*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 118307.297555558 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7978.8214 -7978.8214 -8120.0157 -8120.0157 273.15 273.15 118307.3 118307.3 1274.7534 1274.7534 1000 -7856.6725 -7856.6725 -7990.8668 -7990.8668 259.60784 259.60784 121187.11 121187.11 151.07702 151.07702 Loop time of 7.00552 on 1 procs for 1000 steps with 4000 atoms Performance: 12.333 ns/day, 1.946 hours/ns, 142.745 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5881 | 6.5881 | 6.5881 | 0.0 | 94.04 Neigh | 0.018317 | 0.018317 | 0.018317 | 0.0 | 0.26 Comm | 0.091216 | 0.091216 | 0.091216 | 0.0 | 1.30 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23808 | 0.23808 | 0.23808 | 0.0 | 3.40 Other | | 0.06978 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 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: 241694 ave 241694 max 241694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241694 Ave neighs/atom = 60.4235 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7856.6725 -7856.6725 -7990.8668 -7990.8668 259.60784 259.60784 121187.11 121187.11 151.07702 151.07702 2000 -7860.7866 -7860.7866 -8003.537 -8003.537 276.16021 276.16021 121007.1 121007.1 225.19671 225.19671 Loop time of 6.35541 on 1 procs for 1000 steps with 4000 atoms Performance: 13.595 ns/day, 1.765 hours/ns, 157.346 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0211 | 6.0211 | 6.0211 | 0.0 | 94.74 Neigh | 0.036487 | 0.036487 | 0.036487 | 0.0 | 0.57 Comm | 0.060583 | 0.060583 | 0.060583 | 0.0 | 0.95 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.21758 | 0.21758 | 0.21758 | 0.0 | 3.42 Other | | 0.01962 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240962 ave 240962 max 240962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240962 Ave neighs/atom = 60.2405 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7860.7866 -7860.7866 -8003.537 -8003.537 276.16021 276.16021 121007.1 121007.1 225.19671 225.19671 3000 -7864.2053 -7864.2053 -8002.8456 -8002.8456 268.20916 268.20916 120986.88 120986.88 341.52877 341.52877 Loop time of 9.15638 on 1 procs for 1000 steps with 4000 atoms Performance: 9.436 ns/day, 2.543 hours/ns, 109.213 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6348 | 8.6348 | 8.6348 | 0.0 | 94.30 Neigh | 0.10074 | 0.10074 | 0.10074 | 0.0 | 1.10 Comm | 0.041097 | 0.041097 | 0.041097 | 0.0 | 0.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35942 | 0.35942 | 0.35942 | 0.0 | 3.93 Other | | 0.02032 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5755 ave 5755 max 5755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240248 ave 240248 max 240248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240248 Ave neighs/atom = 60.062 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7864.2053 -7864.2053 -8002.8456 -8002.8456 268.20916 268.20916 120986.88 120986.88 341.52877 341.52877 4000 -7857.1476 -7857.1476 -7999.5236 -7999.5236 275.43605 275.43605 121052.99 121052.99 229.89896 229.89896 Loop time of 8.23579 on 1 procs for 1000 steps with 4000 atoms Performance: 10.491 ns/day, 2.288 hours/ns, 121.421 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7913 | 7.7913 | 7.7913 | 0.0 | 94.60 Neigh | 0.068311 | 0.068311 | 0.068311 | 0.0 | 0.83 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.74 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.25573 | 0.25573 | 0.25573 | 0.0 | 3.11 Other | | 0.05974 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5718 ave 5718 max 5718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240588 ave 240588 max 240588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240588 Ave neighs/atom = 60.147 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7857.1476 -7857.1476 -7999.5236 -7999.5236 275.43605 275.43605 121052.99 121052.99 229.89896 229.89896 5000 -7860.5087 -7860.5087 -7999.335 -7999.335 268.56877 268.56877 121095.23 121095.23 -36.721206 -36.721206 Loop time of 7.92045 on 1 procs for 1000 steps with 4000 atoms Performance: 10.908 ns/day, 2.200 hours/ns, 126.255 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4518 | 7.4518 | 7.4518 | 0.0 | 94.08 Neigh | 0.029404 | 0.029404 | 0.029404 | 0.0 | 0.37 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 1.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29902 | 0.29902 | 0.29902 | 0.0 | 3.78 Other | | 0.03979 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5719 ave 5719 max 5719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240890 ave 240890 max 240890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240890 Ave neighs/atom = 60.2225 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611242194002, Press = 305.458325242295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7860.5087 -7860.5087 -7999.335 -7999.335 268.56877 268.56877 121095.23 121095.23 -36.721206 -36.721206 6000 -7858.7303 -7858.7303 -7999.6292 -7999.6292 272.57841 272.57841 121144.27 121144.27 -249.70098 -249.70098 Loop time of 6.92412 on 1 procs for 1000 steps with 4000 atoms Performance: 12.478 ns/day, 1.923 hours/ns, 144.423 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5924 | 6.5924 | 6.5924 | 0.0 | 95.21 Neigh | 0.027255 | 0.027255 | 0.027255 | 0.0 | 0.39 Comm | 0.060962 | 0.060962 | 0.060962 | 0.0 | 0.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22358 | 0.22358 | 0.22358 | 0.0 | 3.23 Other | | 0.01985 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5709 ave 5709 max 5709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240964 ave 240964 max 240964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240964 Ave neighs/atom = 60.241 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.981191384719, Press = 27.5289040896517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7858.7303 -7858.7303 -7999.6292 -7999.6292 272.57841 272.57841 121144.27 121144.27 -249.70098 -249.70098 7000 -7856.6189 -7856.6189 -8001.724 -8001.724 280.71576 280.71576 121101.13 121101.13 -121.08537 -121.08537 Loop time of 6.08236 on 1 procs for 1000 steps with 4000 atoms Performance: 14.205 ns/day, 1.690 hours/ns, 164.410 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7229 | 5.7229 | 5.7229 | 0.0 | 94.09 Neigh | 0.04663 | 0.04663 | 0.04663 | 0.0 | 0.77 Comm | 0.040244 | 0.040244 | 0.040244 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25307 | 0.25307 | 0.25307 | 0.0 | 4.16 Other | | 0.01946 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241202 ave 241202 max 241202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241202 Ave neighs/atom = 60.3005 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.249679372017, Press = 9.968502752483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7856.6189 -7856.6189 -8001.724 -8001.724 280.71576 280.71576 121101.13 121101.13 -121.08537 -121.08537 8000 -7857.5684 -7857.5684 -8000.5747 -8000.5747 276.65531 276.65531 121259.36 121259.36 -788.52401 -788.52401 Loop time of 6.97526 on 1 procs for 1000 steps with 4000 atoms Performance: 12.387 ns/day, 1.938 hours/ns, 143.364 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5823 | 6.5823 | 6.5823 | 0.0 | 94.37 Neigh | 0.047275 | 0.047275 | 0.047275 | 0.0 | 0.68 Comm | 0.041073 | 0.041073 | 0.041073 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28483 | 0.28483 | 0.28483 | 0.0 | 4.08 Other | | 0.01977 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5686 ave 5686 max 5686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240508 ave 240508 max 240508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240508 Ave neighs/atom = 60.127 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954257785503, Press = 6.23987677233877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7857.5684 -7857.5684 -8000.5747 -8000.5747 276.65531 276.65531 121259.36 121259.36 -788.52401 -788.52401 9000 -7861.4208 -7861.4208 -8000.8757 -8000.8757 269.7849 269.7849 121190.2 121190.2 -545.1994 -545.1994 Loop time of 6.68041 on 1 procs for 1000 steps with 4000 atoms Performance: 12.933 ns/day, 1.856 hours/ns, 149.691 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3712 | 6.3712 | 6.3712 | 0.0 | 95.37 Neigh | 0.027914 | 0.027914 | 0.027914 | 0.0 | 0.42 Comm | 0.040282 | 0.040282 | 0.040282 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22134 | 0.22134 | 0.22134 | 0.0 | 3.31 Other | | 0.01968 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240628 ave 240628 max 240628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240628 Ave neighs/atom = 60.157 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.126650642631, Press = 3.03926311835146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7861.4208 -7861.4208 -8000.8757 -8000.8757 269.7849 269.7849 121190.2 121190.2 -545.1994 -545.1994 10000 -7860.576 -7860.576 -8001.306 -8001.306 272.2516 272.2516 121139.63 121139.63 -267.01615 -267.01615 Loop time of 7.24251 on 1 procs for 1000 steps with 4000 atoms Performance: 11.930 ns/day, 2.012 hours/ns, 138.074 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8982 | 6.8982 | 6.8982 | 0.0 | 95.25 Neigh | 0.031552 | 0.031552 | 0.031552 | 0.0 | 0.44 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 0.83 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.23334 | 0.23334 | 0.23334 | 0.0 | 3.22 Other | | 0.01939 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240704 ave 240704 max 240704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240704 Ave neighs/atom = 60.176 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.401423634997, Press = 2.69759900703714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7860.576 -7860.576 -8001.306 -8001.306 272.2516 272.2516 121139.63 121139.63 -267.01615 -267.01615 11000 -7860.2494 -7860.2494 -8001.183 -8001.183 272.64554 272.64554 121155.94 121155.94 -273.8027 -273.8027 Loop time of 6.8208 on 1 procs for 1000 steps with 4000 atoms Performance: 12.667 ns/day, 1.895 hours/ns, 146.610 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5048 | 6.5048 | 6.5048 | 0.0 | 95.37 Neigh | 0.029845 | 0.029845 | 0.029845 | 0.0 | 0.44 Comm | 0.04069 | 0.04069 | 0.04069 | 0.0 | 0.60 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22589 | 0.22589 | 0.22589 | 0.0 | 3.31 Other | | 0.0195 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5746 ave 5746 max 5746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240472 ave 240472 max 240472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240472 Ave neighs/atom = 60.118 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422454192692, Press = 1.27116571755106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7860.2494 -7860.2494 -8001.183 -8001.183 272.64554 272.64554 121155.94 121155.94 -273.8027 -273.8027 12000 -7857.4693 -7857.4693 -8001.3783 -8001.3783 278.40159 278.40159 121118.96 121118.96 -128.95977 -128.95977 Loop time of 8.07649 on 1 procs for 1000 steps with 4000 atoms Performance: 10.698 ns/day, 2.243 hours/ns, 123.816 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5795 | 7.5795 | 7.5795 | 0.0 | 93.85 Neigh | 0.051814 | 0.051814 | 0.051814 | 0.0 | 0.64 Comm | 0.060966 | 0.060966 | 0.060966 | 0.0 | 0.75 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36357 | 0.36357 | 0.36357 | 0.0 | 4.50 Other | | 0.02053 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240684 ave 240684 max 240684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240684 Ave neighs/atom = 60.171 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.441619446348, Press = 2.70377437236898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7857.4693 -7857.4693 -8001.3783 -8001.3783 278.40159 278.40159 121118.96 121118.96 -128.95977 -128.95977 13000 -7858.6187 -7858.6187 -7999.7178 -7999.7178 272.9657 272.9657 121249.12 121249.12 -816.84165 -816.84165 Loop time of 6.66636 on 1 procs for 1000 steps with 4000 atoms Performance: 12.961 ns/day, 1.852 hours/ns, 150.007 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3038 | 6.3038 | 6.3038 | 0.0 | 94.56 Neigh | 0.062962 | 0.062962 | 0.062962 | 0.0 | 0.94 Comm | 0.040115 | 0.040115 | 0.040115 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24031 | 0.24031 | 0.24031 | 0.0 | 3.60 Other | | 0.01911 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5751 ave 5751 max 5751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240620 ave 240620 max 240620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240620 Ave neighs/atom = 60.155 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426996472139, Press = 1.3768159397515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7858.6187 -7858.6187 -7999.7178 -7999.7178 272.9657 272.9657 121249.12 121249.12 -816.84165 -816.84165 14000 -7862.7434 -7862.7434 -8001.2482 -8001.2482 267.94686 267.94686 121237.1 121237.1 -880.10564 -880.10564 Loop time of 8.36138 on 1 procs for 1000 steps with 4000 atoms Performance: 10.333 ns/day, 2.323 hours/ns, 119.597 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8045 | 7.8045 | 7.8045 | 0.0 | 93.34 Neigh | 0.059082 | 0.059082 | 0.059082 | 0.0 | 0.71 Comm | 0.20144 | 0.20144 | 0.20144 | 0.0 | 2.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25656 | 0.25656 | 0.25656 | 0.0 | 3.07 Other | | 0.03972 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241188 ave 241188 max 241188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241188 Ave neighs/atom = 60.297 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.334720751225, Press = -0.460014020995812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7862.7434 -7862.7434 -8001.2482 -8001.2482 267.94686 267.94686 121237.1 121237.1 -880.10564 -880.10564 15000 -7856.3908 -7856.3908 -8003.0499 -8003.0499 283.72197 283.72197 121063.73 121063.73 -43.859918 -43.859918 Loop time of 6.81409 on 1 procs for 1000 steps with 4000 atoms Performance: 12.680 ns/day, 1.893 hours/ns, 146.755 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4431 | 6.4431 | 6.4431 | 0.0 | 94.56 Neigh | 0.026443 | 0.026443 | 0.026443 | 0.0 | 0.39 Comm | 0.080772 | 0.080772 | 0.080772 | 0.0 | 1.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24379 | 0.24379 | 0.24379 | 0.0 | 3.58 Other | | 0.01998 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241084 ave 241084 max 241084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241084 Ave neighs/atom = 60.271 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.457459080481, Press = -0.0987186360969018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7856.3908 -7856.3908 -8003.0499 -8003.0499 283.72197 283.72197 121063.73 121063.73 -43.859918 -43.859918 16000 -7861.6502 -7861.6502 -7999.3534 -7999.3534 266.39612 266.39612 121123.72 121123.72 -106.88492 -106.88492 Loop time of 7.43305 on 1 procs for 1000 steps with 4000 atoms Performance: 11.624 ns/day, 2.065 hours/ns, 134.534 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0425 | 7.0425 | 7.0425 | 0.0 | 94.75 Neigh | 0.048252 | 0.048252 | 0.048252 | 0.0 | 0.65 Comm | 0.040107 | 0.040107 | 0.040107 | 0.0 | 0.54 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22232 | 0.22232 | 0.22232 | 0.0 | 2.99 Other | | 0.07984 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5737 ave 5737 max 5737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241400 ave 241400 max 241400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241400 Ave neighs/atom = 60.35 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.476926756593, Press = 0.778292222892546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7861.6502 -7861.6502 -7999.3534 -7999.3534 266.39612 266.39612 121123.72 121123.72 -106.88492 -106.88492 17000 -7859.0498 -7859.0498 -8001.7791 -8001.7791 276.11959 276.11959 121066.77 121066.77 11.6346 11.6346 Loop time of 6.84145 on 1 procs for 1000 steps with 4000 atoms Performance: 12.629 ns/day, 1.900 hours/ns, 146.168 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4625 | 6.4625 | 6.4625 | 0.0 | 94.46 Neigh | 0.047317 | 0.047317 | 0.047317 | 0.0 | 0.69 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27165 | 0.27165 | 0.27165 | 0.0 | 3.97 Other | | 0.01965 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240896 ave 240896 max 240896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240896 Ave neighs/atom = 60.224 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.548460784307, Press = 0.151009824274526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7859.0498 -7859.0498 -8001.7791 -8001.7791 276.11959 276.11959 121066.77 121066.77 11.6346 11.6346 18000 -7862.6424 -7862.6424 -8005.0584 -8005.0584 275.51343 275.51343 120901.19 120901.19 604.85743 604.85743 Loop time of 7.09597 on 1 procs for 1000 steps with 4000 atoms Performance: 12.176 ns/day, 1.971 hours/ns, 140.925 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7584 | 6.7584 | 6.7584 | 0.0 | 95.24 Neigh | 0.056826 | 0.056826 | 0.056826 | 0.0 | 0.80 Comm | 0.060445 | 0.060445 | 0.060445 | 0.0 | 0.85 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20098 | 0.20098 | 0.20098 | 0.0 | 2.83 Other | | 0.01933 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5763 ave 5763 max 5763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240868 ave 240868 max 240868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240868 Ave neighs/atom = 60.217 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.555508752998, Press = 0.684193657639142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7862.6424 -7862.6424 -8005.0584 -8005.0584 275.51343 275.51343 120901.19 120901.19 604.85743 604.85743 19000 -7857.9607 -7857.9607 -8000.4959 -8000.4959 275.74406 275.74406 120765.87 120765.87 1547.5952 1547.5952 Loop time of 7.4472 on 1 procs for 1000 steps with 4000 atoms Performance: 11.602 ns/day, 2.069 hours/ns, 134.279 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9759 | 6.9759 | 6.9759 | 0.0 | 93.67 Neigh | 0.050121 | 0.050121 | 0.050121 | 0.0 | 0.67 Comm | 0.040923 | 0.040923 | 0.040923 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32034 | 0.32034 | 0.32034 | 0.0 | 4.30 Other | | 0.05989 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241494 ave 241494 max 241494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241494 Ave neighs/atom = 60.3735 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.519551690799, Press = 1.01081105674297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7857.9607 -7857.9607 -8000.4959 -8000.4959 275.74406 275.74406 120765.87 120765.87 1547.5952 1547.5952 20000 -7860.9557 -7860.9557 -8003.0468 -8003.0468 274.8849 274.8849 120871.71 120871.71 818.54816 818.54816 Loop time of 6.86747 on 1 procs for 1000 steps with 4000 atoms Performance: 12.581 ns/day, 1.908 hours/ns, 145.614 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4506 | 6.4506 | 6.4506 | 0.0 | 93.93 Neigh | 0.06014 | 0.06014 | 0.06014 | 0.0 | 0.88 Comm | 0.060807 | 0.060807 | 0.060807 | 0.0 | 0.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27627 | 0.27627 | 0.27627 | 0.0 | 4.02 Other | | 0.01965 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241388 ave 241388 max 241388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241388 Ave neighs/atom = 60.347 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.541445659797, Press = 1.48027197649159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7860.9557 -7860.9557 -8003.0468 -8003.0468 274.8849 274.8849 120871.71 120871.71 818.54816 818.54816 21000 -7861.7947 -7861.7947 -8005.0529 -8005.0529 277.14268 277.14268 120895.35 120895.35 602.21401 602.21401 Loop time of 8.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 9.658 ns/day, 2.485 hours/ns, 111.777 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5061 | 8.5061 | 8.5061 | 0.0 | 95.08 Neigh | 0.026723 | 0.026723 | 0.026723 | 0.0 | 0.30 Comm | 0.080386 | 0.080386 | 0.080386 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31364 | 0.31364 | 0.31364 | 0.0 | 3.51 Other | | 0.01957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240438 ave 240438 max 240438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240438 Ave neighs/atom = 60.1095 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.474925487231, Press = 1.55135942858424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7861.7947 -7861.7947 -8005.0529 -8005.0529 277.14268 277.14268 120895.35 120895.35 602.21401 602.21401 22000 -7861.6998 -7861.6998 -8001.5532 -8001.5532 270.55605 270.55605 121011.67 121011.67 289.6484 289.6484 Loop time of 9.58987 on 1 procs for 1000 steps with 4000 atoms Performance: 9.010 ns/day, 2.664 hours/ns, 104.277 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1535 | 9.1535 | 9.1535 | 0.0 | 95.45 Neigh | 0.050723 | 0.050723 | 0.050723 | 0.0 | 0.53 Comm | 0.080838 | 0.080838 | 0.080838 | 0.0 | 0.84 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28505 | 0.28505 | 0.28505 | 0.0 | 2.97 Other | | 0.01973 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241132 ave 241132 max 241132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241132 Ave neighs/atom = 60.283 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.508510617489, Press = 1.14160552227526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7861.6998 -7861.6998 -8001.5532 -8001.5532 270.55605 270.55605 121011.67 121011.67 289.6484 289.6484 23000 -7862.1233 -7862.1233 -8002.0524 -8002.0524 270.70242 270.70242 121031.04 121031.04 177.2474 177.2474 Loop time of 9.08616 on 1 procs for 1000 steps with 4000 atoms Performance: 9.509 ns/day, 2.524 hours/ns, 110.057 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6741 | 8.6741 | 8.6741 | 0.0 | 95.47 Neigh | 0.031682 | 0.031682 | 0.031682 | 0.0 | 0.35 Comm | 0.080902 | 0.080902 | 0.080902 | 0.0 | 0.89 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27973 | 0.27973 | 0.27973 | 0.0 | 3.08 Other | | 0.0197 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742 ave 5742 max 5742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241190 ave 241190 max 241190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241190 Ave neighs/atom = 60.2975 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.537380078749, Press = 1.56001686969012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7862.1233 -7862.1233 -8002.0524 -8002.0524 270.70242 270.70242 121031.04 121031.04 177.2474 177.2474 24000 -7860.5864 -7860.5864 -8000.9506 -8000.9506 271.54405 271.54405 121078.76 121078.76 -83.210429 -83.210429 Loop time of 6.40361 on 1 procs for 1000 steps with 4000 atoms Performance: 13.492 ns/day, 1.779 hours/ns, 156.162 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0548 | 6.0548 | 6.0548 | 0.0 | 94.55 Neigh | 0.052664 | 0.052664 | 0.052664 | 0.0 | 0.82 Comm | 0.040497 | 0.040497 | 0.040497 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23583 | 0.23583 | 0.23583 | 0.0 | 3.68 Other | | 0.01982 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5720 ave 5720 max 5720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240824 ave 240824 max 240824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240824 Ave neighs/atom = 60.206 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.531867470288, Press = 0.880602944173144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7860.5864 -7860.5864 -8000.9506 -8000.9506 271.54405 271.54405 121078.76 121078.76 -83.210429 -83.210429 25000 -7861.7869 -7861.7869 -8003.7324 -8003.7324 274.60323 274.60323 121042.91 121042.91 -109.57309 -109.57309 Loop time of 8.3798 on 1 procs for 1000 steps with 4000 atoms Performance: 10.311 ns/day, 2.328 hours/ns, 119.335 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9493 | 7.9493 | 7.9493 | 0.0 | 94.86 Neigh | 0.048589 | 0.048589 | 0.048589 | 0.0 | 0.58 Comm | 0.07988 | 0.07988 | 0.07988 | 0.0 | 0.95 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28234 | 0.28234 | 0.28234 | 0.0 | 3.37 Other | | 0.01966 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5708 ave 5708 max 5708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241178 ave 241178 max 241178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241178 Ave neighs/atom = 60.2945 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.574636542621, Press = 1.0732545334634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7861.7869 -7861.7869 -8003.7324 -8003.7324 274.60323 274.60323 121042.91 121042.91 -109.57309 -109.57309 26000 -7855.0551 -7855.0551 -8000.2563 -8000.2563 280.90171 280.90171 121126.05 121126.05 -165.96098 -165.96098 Loop time of 7.53466 on 1 procs for 1000 steps with 4000 atoms Performance: 11.467 ns/day, 2.093 hours/ns, 132.720 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1297 | 7.1297 | 7.1297 | 0.0 | 94.63 Neigh | 0.049758 | 0.049758 | 0.049758 | 0.0 | 0.66 Comm | 0.040679 | 0.040679 | 0.040679 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29441 | 0.29441 | 0.29441 | 0.0 | 3.91 Other | | 0.02006 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240474 ave 240474 max 240474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240474 Ave neighs/atom = 60.1185 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.635207958958, Press = 1.6396096975537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7855.0551 -7855.0551 -8000.2563 -8000.2563 280.90171 280.90171 121126.05 121126.05 -165.96098 -165.96098 27000 -7855.38 -7855.38 -7998.5315 -7998.5315 276.93619 276.93619 121191.84 121191.84 -470.67956 -470.67956 Loop time of 6.99176 on 1 procs for 1000 steps with 4000 atoms Performance: 12.357 ns/day, 1.942 hours/ns, 143.026 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6566 | 6.6566 | 6.6566 | 0.0 | 95.21 Neigh | 0.050032 | 0.050032 | 0.050032 | 0.0 | 0.72 Comm | 0.040008 | 0.040008 | 0.040008 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20525 | 0.20525 | 0.20525 | 0.0 | 2.94 Other | | 0.03981 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5705 ave 5705 max 5705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240990 ave 240990 max 240990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240990 Ave neighs/atom = 60.2475 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.600017591161, Press = 1.22156938412846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7855.38 -7855.38 -7998.5315 -7998.5315 276.93619 276.93619 121191.84 121191.84 -470.67956 -470.67956 28000 -7863.2835 -7863.2835 -8001.0975 -8001.0975 266.61057 266.61057 121230.64 121230.64 -747.7475 -747.7475 Loop time of 7.82471 on 1 procs for 1000 steps with 4000 atoms Performance: 11.042 ns/day, 2.174 hours/ns, 127.800 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3872 | 7.3872 | 7.3872 | 0.0 | 94.41 Neigh | 0.071529 | 0.071529 | 0.071529 | 0.0 | 0.91 Comm | 0.060872 | 0.060872 | 0.060872 | 0.0 | 0.78 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28512 | 0.28512 | 0.28512 | 0.0 | 3.64 Other | | 0.01993 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5730 ave 5730 max 5730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241274 ave 241274 max 241274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241274 Ave neighs/atom = 60.3185 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.563311872268, Press = 0.985631808355206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7863.2835 -7863.2835 -8001.0975 -8001.0975 266.61057 266.61057 121230.64 121230.64 -747.7475 -747.7475 29000 -7858.0569 -7858.0569 -8000.0446 -8000.0446 274.68473 274.68473 121131.4 121131.4 -308.20185 -308.20185 Loop time of 8.92259 on 1 procs for 1000 steps with 4000 atoms Performance: 9.683 ns/day, 2.478 hours/ns, 112.075 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4071 | 8.4071 | 8.4071 | 0.0 | 94.22 Neigh | 0.090976 | 0.090976 | 0.090976 | 0.0 | 1.02 Comm | 0.060228 | 0.060228 | 0.060228 | 0.0 | 0.68 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32451 | 0.32451 | 0.32451 | 0.0 | 3.64 Other | | 0.03972 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5736 ave 5736 max 5736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240488 ave 240488 max 240488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240488 Ave neighs/atom = 60.122 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.539632228384, Press = 0.699939814891796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7858.0569 -7858.0569 -8000.0446 -8000.0446 274.68473 274.68473 121131.4 121131.4 -308.20185 -308.20185 30000 -7859.2191 -7859.2191 -7999.8743 -7999.8743 272.10706 272.10706 121011.32 121011.32 254.55191 254.55191 Loop time of 7.45606 on 1 procs for 1000 steps with 4000 atoms Performance: 11.588 ns/day, 2.071 hours/ns, 134.119 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1193 | 7.1193 | 7.1193 | 0.0 | 95.48 Neigh | 0.072059 | 0.072059 | 0.072059 | 0.0 | 0.97 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 2.47 Other | | 0.01974 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240668 ave 240668 max 240668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240668 Ave neighs/atom = 60.167 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.542660991024, Press = 0.763623727833214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7859.2191 -7859.2191 -7999.8743 -7999.8743 272.10706 272.10706 121011.32 121011.32 254.55191 254.55191 31000 -7853.8623 -7853.8623 -7999.3795 -7999.3795 281.51288 281.51288 121087.4 121087.4 163.51292 163.51292 Loop time of 8.35661 on 1 procs for 1000 steps with 4000 atoms Performance: 10.339 ns/day, 2.321 hours/ns, 119.666 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9157 | 7.9157 | 7.9157 | 0.0 | 94.72 Neigh | 0.089215 | 0.089215 | 0.089215 | 0.0 | 1.07 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29186 | 0.29186 | 0.29186 | 0.0 | 3.49 Other | | 0.01963 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5710 ave 5710 max 5710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240612 ave 240612 max 240612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240612 Ave neighs/atom = 60.153 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.55550090412, Press = 0.910654294025193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7853.8623 -7853.8623 -7999.3795 -7999.3795 281.51288 281.51288 121087.4 121087.4 163.51292 163.51292 32000 -7860.5472 -7860.5472 -8001.7478 -8001.7478 273.16226 273.16226 121022.22 121022.22 275.36661 275.36661 Loop time of 6.82474 on 1 procs for 1000 steps with 4000 atoms Performance: 12.660 ns/day, 1.896 hours/ns, 146.526 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.407 | 6.407 | 6.407 | 0.0 | 93.88 Neigh | 0.031327 | 0.031327 | 0.031327 | 0.0 | 0.46 Comm | 0.080593 | 0.080593 | 0.080593 | 0.0 | 1.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28604 | 0.28604 | 0.28604 | 0.0 | 4.19 Other | | 0.0197 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240900 ave 240900 max 240900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240900 Ave neighs/atom = 60.225 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.551276313392, Press = 1.1645760915827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7860.5472 -7860.5472 -8001.7478 -8001.7478 273.16226 273.16226 121022.22 121022.22 275.36661 275.36661 33000 -7858.8531 -7858.8531 -7997.5422 -7997.5422 268.30348 268.30348 121084.99 121084.99 92.711512 92.711512 Loop time of 7.66309 on 1 procs for 1000 steps with 4000 atoms Performance: 11.275 ns/day, 2.129 hours/ns, 130.496 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1126 | 7.1126 | 7.1126 | 0.0 | 92.82 Neigh | 0.068495 | 0.068495 | 0.068495 | 0.0 | 0.89 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 1.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32258 | 0.32258 | 0.32258 | 0.0 | 4.21 Other | | 0.03942 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5746 ave 5746 max 5746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241368 ave 241368 max 241368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241368 Ave neighs/atom = 60.342 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.56561129877, Press = 1.71464650532002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7858.8531 -7858.8531 -7997.5422 -7997.5422 268.30348 268.30348 121084.99 121084.99 92.711512 92.711512 34000 -7857.8985 -7857.8985 -8001.9558 -8001.9558 278.68852 278.68852 121084.73 121084.73 -54.162794 -54.162794 Loop time of 7.55334 on 1 procs for 1000 steps with 4000 atoms Performance: 11.439 ns/day, 2.098 hours/ns, 132.392 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1187 | 7.1187 | 7.1187 | 0.0 | 94.25 Neigh | 0.051271 | 0.051271 | 0.051271 | 0.0 | 0.68 Comm | 0.080164 | 0.080164 | 0.080164 | 0.0 | 1.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2635 | 0.2635 | 0.2635 | 0.0 | 3.49 Other | | 0.03965 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241260 ave 241260 max 241260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241260 Ave neighs/atom = 60.315 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.556443883818, Press = 1.22552422161937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7857.8985 -7857.8985 -8001.9558 -8001.9558 278.68852 278.68852 121084.73 121084.73 -54.162794 -54.162794 35000 -7860.5315 -7860.5315 -8002.3448 -8002.3448 274.34754 274.34754 121111.64 121111.64 -270.49083 -270.49083 Loop time of 8.36364 on 1 procs for 1000 steps with 4000 atoms Performance: 10.330 ns/day, 2.323 hours/ns, 119.565 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9486 | 7.9486 | 7.9486 | 0.0 | 95.04 Neigh | 0.028949 | 0.028949 | 0.028949 | 0.0 | 0.35 Comm | 0.040326 | 0.040326 | 0.040326 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.306 | 0.306 | 0.306 | 0.0 | 3.66 Other | | 0.03972 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241508 ave 241508 max 241508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241508 Ave neighs/atom = 60.377 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.553822446739, Press = 0.728897239911805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7860.5315 -7860.5315 -8002.3448 -8002.3448 274.34754 274.34754 121111.64 121111.64 -270.49083 -270.49083 36000 -7859.5055 -7859.5055 -8002.3133 -8002.3133 276.27138 276.27138 121128.65 121128.65 -279.25982 -279.25982 Loop time of 7.67917 on 1 procs for 1000 steps with 4000 atoms Performance: 11.251 ns/day, 2.133 hours/ns, 130.222 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2242 | 7.2242 | 7.2242 | 0.0 | 94.08 Neigh | 0.049908 | 0.049908 | 0.049908 | 0.0 | 0.65 Comm | 0.08056 | 0.08056 | 0.08056 | 0.0 | 1.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2846 | 0.2846 | 0.2846 | 0.0 | 3.71 Other | | 0.03983 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240882 ave 240882 max 240882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240882 Ave neighs/atom = 60.2205 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.552207544968, Press = 0.481686151342221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7859.5055 -7859.5055 -8002.3133 -8002.3133 276.27138 276.27138 121128.65 121128.65 -279.25982 -279.25982 37000 -7856.7087 -7856.7087 -7998.6455 -7998.6455 274.58636 274.58636 121159.01 121159.01 -330.53057 -330.53057 Loop time of 8.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 9.620 ns/day, 2.495 hours/ns, 111.341 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4886 | 8.4886 | 8.4886 | 0.0 | 94.51 Neigh | 0.048916 | 0.048916 | 0.048916 | 0.0 | 0.54 Comm | 0.040332 | 0.040332 | 0.040332 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36378 | 0.36378 | 0.36378 | 0.0 | 4.05 Other | | 0.03976 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735 ave 5735 max 5735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240934 ave 240934 max 240934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240934 Ave neighs/atom = 60.2335 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.560738178954, Press = 0.35181713110946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7856.7087 -7856.7087 -7998.6455 -7998.6455 274.58636 274.58636 121159.01 121159.01 -330.53057 -330.53057 38000 -7857.9043 -7857.9043 -8000.7019 -8000.7019 276.2516 276.2516 121168.61 121168.61 -567.18631 -567.18631 Loop time of 6.90988 on 1 procs for 1000 steps with 4000 atoms Performance: 12.504 ns/day, 1.919 hours/ns, 144.720 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4554 | 6.4554 | 6.4554 | 0.0 | 93.42 Neigh | 0.082262 | 0.082262 | 0.082262 | 0.0 | 1.19 Comm | 0.040044 | 0.040044 | 0.040044 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31256 | 0.31256 | 0.31256 | 0.0 | 4.52 Other | | 0.01956 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5706 ave 5706 max 5706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240718 ave 240718 max 240718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240718 Ave neighs/atom = 60.1795 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.513498240484, Press = 0.191857974817248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7857.9043 -7857.9043 -8000.7019 -8000.7019 276.2516 276.2516 121168.61 121168.61 -567.18631 -567.18631 39000 -7860.4078 -7860.4078 -8002.1635 -8002.1635 274.23606 274.23606 121157.45 121157.45 -586.52 -586.52 Loop time of 7.32624 on 1 procs for 1000 steps with 4000 atoms Performance: 11.793 ns/day, 2.035 hours/ns, 136.496 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0209 | 7.0209 | 7.0209 | 0.0 | 95.83 Neigh | 0.031794 | 0.031794 | 0.031794 | 0.0 | 0.43 Comm | 0.060102 | 0.060102 | 0.060102 | 0.0 | 0.82 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.19377 | 0.19377 | 0.19377 | 0.0 | 2.64 Other | | 0.01964 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5692 ave 5692 max 5692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240542 ave 240542 max 240542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240542 Ave neighs/atom = 60.1355 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.538261490597, Press = 0.0373339651001931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7860.4078 -7860.4078 -8002.1635 -8002.1635 274.23606 274.23606 121157.45 121157.45 -586.52 -586.52 40000 -7862.5786 -7862.5786 -8000.4036 -8000.4036 266.63176 266.63176 121103.45 121103.45 -151.64964 -151.64964 Loop time of 7.656 on 1 procs for 1000 steps with 4000 atoms Performance: 11.285 ns/day, 2.127 hours/ns, 130.617 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.29 | 7.29 | 7.29 | 0.0 | 95.22 Neigh | 0.031666 | 0.031666 | 0.031666 | 0.0 | 0.41 Comm | 0.080462 | 0.080462 | 0.080462 | 0.0 | 1.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.234 | 0.234 | 0.234 | 0.0 | 3.06 Other | | 0.01979 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240908 ave 240908 max 240908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240908 Ave neighs/atom = 60.227 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.525704375657, Press = -0.110244925743952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7862.5786 -7862.5786 -8000.4036 -8000.4036 266.63176 266.63176 121103.45 121103.45 -151.64964 -151.64964 41000 -7862.3294 -7862.3294 -8004.3921 -8004.3921 274.8299 274.8299 121037.07 121037.07 -3.7436651 -3.7436651 Loop time of 7.3942 on 1 procs for 1000 steps with 4000 atoms Performance: 11.685 ns/day, 2.054 hours/ns, 135.241 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0292 | 7.0292 | 7.0292 | 0.0 | 95.06 Neigh | 0.051038 | 0.051038 | 0.051038 | 0.0 | 0.69 Comm | 0.050767 | 0.050767 | 0.050767 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24319 | 0.24319 | 0.24319 | 0.0 | 3.29 Other | | 0.01996 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240806 ave 240806 max 240806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240806 Ave neighs/atom = 60.2015 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.482223600226, Press = 0.113370863496239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7862.3294 -7862.3294 -8004.3921 -8004.3921 274.8299 274.8299 121037.07 121037.07 -3.7436651 -3.7436651 42000 -7857.8147 -7857.8147 -8000.7154 -8000.7154 276.45125 276.45125 121074.93 121074.93 4.1598319 4.1598319 Loop time of 6.48449 on 1 procs for 1000 steps with 4000 atoms Performance: 13.324 ns/day, 1.801 hours/ns, 154.214 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0783 | 6.0783 | 6.0783 | 0.0 | 93.74 Neigh | 0.031382 | 0.031382 | 0.031382 | 0.0 | 0.48 Comm | 0.080597 | 0.080597 | 0.080597 | 0.0 | 1.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27446 | 0.27446 | 0.27446 | 0.0 | 4.23 Other | | 0.01969 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5727 ave 5727 max 5727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240838 ave 240838 max 240838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240838 Ave neighs/atom = 60.2095 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.465399982916, Press = 0.251695308108102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7857.8147 -7857.8147 -8000.7154 -8000.7154 276.45125 276.45125 121074.93 121074.93 4.1598319 4.1598319 43000 -7859.8447 -7859.8447 -8001.4007 -8001.4007 273.84959 273.84959 121079.82 121079.82 -32.069826 -32.069826 Loop time of 6.27821 on 1 procs for 1000 steps with 4000 atoms Performance: 13.762 ns/day, 1.744 hours/ns, 159.281 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9244 | 5.9244 | 5.9244 | 0.0 | 94.37 Neigh | 0.029892 | 0.029892 | 0.029892 | 0.0 | 0.48 Comm | 0.060831 | 0.060831 | 0.060831 | 0.0 | 0.97 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24339 | 0.24339 | 0.24339 | 0.0 | 3.88 Other | | 0.01961 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240868 ave 240868 max 240868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240868 Ave neighs/atom = 60.217 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.446882324526, Press = 0.288855141213066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7859.8447 -7859.8447 -8001.4007 -8001.4007 273.84959 273.84959 121079.82 121079.82 -32.069826 -32.069826 44000 -7860.8187 -7860.8187 -8001.1501 -8001.1501 271.48069 271.48069 121087.35 121087.35 5.2453397 5.2453397 Loop time of 6.19847 on 1 procs for 1000 steps with 4000 atoms Performance: 13.939 ns/day, 1.722 hours/ns, 161.330 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8644 | 5.8644 | 5.8644 | 0.0 | 94.61 Neigh | 0.049016 | 0.049016 | 0.049016 | 0.0 | 0.79 Comm | 0.080352 | 0.080352 | 0.080352 | 0.0 | 1.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18476 | 0.18476 | 0.18476 | 0.0 | 2.98 Other | | 0.01994 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241014 ave 241014 max 241014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241014 Ave neighs/atom = 60.2535 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.453858272623, Press = 0.257278692337035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7860.8187 -7860.8187 -8001.1501 -8001.1501 271.48069 271.48069 121087.35 121087.35 5.2453397 5.2453397 45000 -7863.5495 -7863.5495 -8002.3414 -8002.3414 268.50232 268.50232 121081.58 121081.58 -66.74025 -66.74025 Loop time of 7.45336 on 1 procs for 1000 steps with 4000 atoms Performance: 11.592 ns/day, 2.070 hours/ns, 134.168 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0397 | 7.0397 | 7.0397 | 0.0 | 94.45 Neigh | 0.070089 | 0.070089 | 0.070089 | 0.0 | 0.94 Comm | 0.03994 | 0.03994 | 0.03994 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.284 | 0.284 | 0.284 | 0.0 | 3.81 Other | | 0.01957 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5694 ave 5694 max 5694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240474 ave 240474 max 240474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240474 Ave neighs/atom = 60.1185 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415439308406, Press = 0.238462449085225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7863.5495 -7863.5495 -8002.3414 -8002.3414 268.50232 268.50232 121081.58 121081.58 -66.74025 -66.74025 46000 -7865.0968 -7865.0968 -8002.9967 -8002.9967 266.77685 266.77685 121089.62 121089.62 -145.1916 -145.1916 Loop time of 8.40071 on 1 procs for 1000 steps with 4000 atoms Performance: 10.285 ns/day, 2.334 hours/ns, 119.037 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0276 | 8.0276 | 8.0276 | 0.0 | 95.56 Neigh | 0.069798 | 0.069798 | 0.069798 | 0.0 | 0.83 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.72 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 2.66 Other | | 0.01956 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723 ave 5723 max 5723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240486 ave 240486 max 240486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240486 Ave neighs/atom = 60.1215 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.419936050676, Press = 0.370542500048196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7865.0968 -7865.0968 -8002.9967 -8002.9967 266.77685 266.77685 121089.62 121089.62 -145.1916 -145.1916 47000 -7858.6621 -7858.6621 -8002.9364 -8002.9364 279.10839 279.10839 121077.54 121077.54 -72.239259 -72.239259 Loop time of 6.93676 on 1 procs for 1000 steps with 4000 atoms Performance: 12.455 ns/day, 1.927 hours/ns, 144.159 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5286 | 6.5286 | 6.5286 | 0.0 | 94.12 Neigh | 0.041135 | 0.041135 | 0.041135 | 0.0 | 0.59 Comm | 0.060748 | 0.060748 | 0.060748 | 0.0 | 0.88 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28631 | 0.28631 | 0.28631 | 0.0 | 4.13 Other | | 0.01997 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5731 ave 5731 max 5731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240698 ave 240698 max 240698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240698 Ave neighs/atom = 60.1745 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407083317711, Press = 0.360587089321031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7858.6621 -7858.6621 -8002.9364 -8002.9364 279.10839 279.10839 121077.54 121077.54 -72.239259 -72.239259 48000 -7860.0148 -7860.0148 -8000.0557 -8000.0557 270.91849 270.91849 121060.37 121060.37 161.25991 161.25991 Loop time of 6.45451 on 1 procs for 1000 steps with 4000 atoms Performance: 13.386 ns/day, 1.793 hours/ns, 154.930 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1594 | 6.1594 | 6.1594 | 0.0 | 95.43 Neigh | 0.028871 | 0.028871 | 0.028871 | 0.0 | 0.45 Comm | 0.041065 | 0.041065 | 0.041065 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18526 | 0.18526 | 0.18526 | 0.0 | 2.87 Other | | 0.03993 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5742 ave 5742 max 5742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240704 ave 240704 max 240704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240704 Ave neighs/atom = 60.176 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397683737325, Press = 0.172397036640456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7860.0148 -7860.0148 -8000.0557 -8000.0557 270.91849 270.91849 121060.37 121060.37 161.25991 161.25991 49000 -7857.9746 -7857.9746 -7997.8064 -7997.8064 270.51398 270.51398 121003.82 121003.82 422.6901 422.6901 Loop time of 7.70388 on 1 procs for 1000 steps with 4000 atoms Performance: 11.215 ns/day, 2.140 hours/ns, 129.805 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3652 | 7.3652 | 7.3652 | 0.0 | 95.60 Neigh | 0.051848 | 0.051848 | 0.051848 | 0.0 | 0.67 Comm | 0.06089 | 0.06089 | 0.06089 | 0.0 | 0.79 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 2.67 Other | | 0.01991 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240850 ave 240850 max 240850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240850 Ave neighs/atom = 60.2125 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40368154937, Press = 0.364867163592417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7857.9746 -7857.9746 -7997.8064 -7997.8064 270.51398 270.51398 121003.82 121003.82 422.6901 422.6901 50000 -7859.0826 -7859.0826 -8003.2609 -8003.2609 278.92267 278.92267 120895.04 120895.04 772.1812 772.1812 Loop time of 6.52743 on 1 procs for 1000 steps with 4000 atoms Performance: 13.236 ns/day, 1.813 hours/ns, 153.200 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1113 | 6.1113 | 6.1113 | 0.0 | 93.63 Neigh | 0.049573 | 0.049573 | 0.049573 | 0.0 | 0.76 Comm | 0.0601 | 0.0601 | 0.0601 | 0.0 | 0.92 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26265 | 0.26265 | 0.26265 | 0.0 | 4.02 Other | | 0.04373 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5729 ave 5729 max 5729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241086 ave 241086 max 241086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241086 Ave neighs/atom = 60.2715 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.375597446111, Press = 0.567305319112649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7859.0826 -7859.0826 -8003.2609 -8003.2609 278.92267 278.92267 120895.04 120895.04 772.1812 772.1812 51000 -7856.7409 -7856.7409 -7999.3285 -7999.3285 275.84542 275.84542 121010.98 121010.98 460.65378 460.65378 Loop time of 6.31188 on 1 procs for 1000 steps with 4000 atoms Performance: 13.688 ns/day, 1.753 hours/ns, 158.431 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9586 | 5.9586 | 5.9586 | 0.0 | 94.40 Neigh | 0.049319 | 0.049319 | 0.049319 | 0.0 | 0.78 Comm | 0.080948 | 0.080948 | 0.080948 | 0.0 | 1.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20348 | 0.20348 | 0.20348 | 0.0 | 3.22 Other | | 0.0195 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5712 ave 5712 max 5712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241302 ave 241302 max 241302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241302 Ave neighs/atom = 60.3255 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.37123984625, Press = 0.608381174788229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7856.7409 -7856.7409 -7999.3285 -7999.3285 275.84542 275.84542 121010.98 121010.98 460.65378 460.65378 52000 -7863.8171 -7863.8171 -8002.4665 -8002.4665 268.22664 268.22664 121022.09 121022.09 165.82976 165.82976 Loop time of 6.69023 on 1 procs for 1000 steps with 4000 atoms Performance: 12.914 ns/day, 1.858 hours/ns, 149.472 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.267 | 6.267 | 6.267 | 0.0 | 93.67 Neigh | 0.07029 | 0.07029 | 0.07029 | 0.0 | 1.05 Comm | 0.080308 | 0.080308 | 0.080308 | 0.0 | 1.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25291 | 0.25291 | 0.25291 | 0.0 | 3.78 Other | | 0.01968 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5726 ave 5726 max 5726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241096 ave 241096 max 241096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241096 Ave neighs/atom = 60.274 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.376104674833, Press = 0.443830216866813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7863.8171 -7863.8171 -8002.4665 -8002.4665 268.22664 268.22664 121022.09 121022.09 165.82976 165.82976 53000 -7860.56 -7860.56 -8002.1038 -8002.1038 273.826 273.826 121038.44 121038.44 53.193201 53.193201 Loop time of 6.84128 on 1 procs for 1000 steps with 4000 atoms Performance: 12.629 ns/day, 1.900 hours/ns, 146.171 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4881 | 6.4881 | 6.4881 | 0.0 | 94.84 Neigh | 0.049154 | 0.049154 | 0.049154 | 0.0 | 0.72 Comm | 0.040812 | 0.040812 | 0.040812 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24357 | 0.24357 | 0.24357 | 0.0 | 3.56 Other | | 0.01964 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5723 ave 5723 max 5723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240730 ave 240730 max 240730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240730 Ave neighs/atom = 60.1825 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.403095183965, Press = 0.465400346077542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7860.56 -7860.56 -8002.1038 -8002.1038 273.826 273.826 121038.44 121038.44 53.193201 53.193201 54000 -7857.9118 -7857.9118 -8000.8819 -8000.8819 276.58548 276.58548 121073.36 121073.36 -24.752935 -24.752935 Loop time of 7.34828 on 1 procs for 1000 steps with 4000 atoms Performance: 11.758 ns/day, 2.041 hours/ns, 136.086 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9965 | 6.9965 | 6.9965 | 0.0 | 95.21 Neigh | 0.048589 | 0.048589 | 0.048589 | 0.0 | 0.66 Comm | 0.060559 | 0.060559 | 0.060559 | 0.0 | 0.82 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.223 | 0.223 | 0.223 | 0.0 | 3.03 Other | | 0.01963 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5685 ave 5685 max 5685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241174 ave 241174 max 241174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241174 Ave neighs/atom = 60.2935 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.412071275947, Press = 0.43316792106502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7857.9118 -7857.9118 -8000.8819 -8000.8819 276.58548 276.58548 121073.36 121073.36 -24.752935 -24.752935 55000 -7861.3406 -7861.3406 -8001.4202 -8001.4202 270.99352 270.99352 121000.42 121000.42 310.60297 310.60297 Loop time of 6.82503 on 1 procs for 1000 steps with 4000 atoms Performance: 12.659 ns/day, 1.896 hours/ns, 146.519 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3868 | 6.3868 | 6.3868 | 0.0 | 93.58 Neigh | 0.031331 | 0.031331 | 0.031331 | 0.0 | 0.46 Comm | 0.080014 | 0.080014 | 0.080014 | 0.0 | 1.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26741 | 0.26741 | 0.26741 | 0.0 | 3.92 Other | | 0.05944 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5714 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240582 ave 240582 max 240582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240582 Ave neighs/atom = 60.1455 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.403831178596, Press = 0.434790368627903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7861.3406 -7861.3406 -8001.4202 -8001.4202 270.99352 270.99352 121000.42 121000.42 310.60297 310.60297 56000 -7861.4595 -7861.4595 -8000.896 -8000.896 269.74932 269.74932 121112.72 121112.72 -111.81875 -111.81875 Loop time of 6.62105 on 1 procs for 1000 steps with 4000 atoms Performance: 13.049 ns/day, 1.839 hours/ns, 151.033 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2048 | 6.2048 | 6.2048 | 0.0 | 93.71 Neigh | 0.070883 | 0.070883 | 0.070883 | 0.0 | 1.07 Comm | 0.060997 | 0.060997 | 0.060997 | 0.0 | 0.92 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.26462 | 0.26462 | 0.26462 | 0.0 | 4.00 Other | | 0.01972 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5738 ave 5738 max 5738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240816 ave 240816 max 240816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240816 Ave neighs/atom = 60.204 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.405683566466, Press = 0.475604990804428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7861.4595 -7861.4595 -8000.896 -8000.896 269.74932 269.74932 121112.72 121112.72 -111.81875 -111.81875 57000 -7860.6488 -7860.6488 -8003.1318 -8003.1318 275.643 275.643 121115.67 121115.67 -395.25428 -395.25428 Loop time of 7.15457 on 1 procs for 1000 steps with 4000 atoms Performance: 12.076 ns/day, 1.987 hours/ns, 139.771 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8588 | 6.8588 | 6.8588 | 0.0 | 95.87 Neigh | 0.031136 | 0.031136 | 0.031136 | 0.0 | 0.44 Comm | 0.060874 | 0.060874 | 0.060874 | 0.0 | 0.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18399 | 0.18399 | 0.18399 | 0.0 | 2.57 Other | | 0.01969 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5725 ave 5725 max 5725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241008 ave 241008 max 241008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241008 Ave neighs/atom = 60.252 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404212820352, Press = 0.558546578569054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7860.6488 -7860.6488 -8003.1318 -8003.1318 275.643 275.643 121115.67 121115.67 -395.25428 -395.25428 58000 -7858.7215 -7858.7215 -8002.0791 -8002.0791 277.33514 277.33514 121207.16 121207.16 -707.47918 -707.47918 Loop time of 7.059 on 1 procs for 1000 steps with 4000 atoms Performance: 12.240 ns/day, 1.961 hours/ns, 141.663 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6649 | 6.6649 | 6.6649 | 0.0 | 94.42 Neigh | 0.05007 | 0.05007 | 0.05007 | 0.0 | 0.71 Comm | 0.040624 | 0.040624 | 0.040624 | 0.0 | 0.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28356 | 0.28356 | 0.28356 | 0.0 | 4.02 Other | | 0.01976 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5741 ave 5741 max 5741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240818 ave 240818 max 240818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240818 Ave neighs/atom = 60.2045 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.406326519244, Press = 0.240756719371997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7858.7215 -7858.7215 -8002.0791 -8002.0791 277.33514 277.33514 121207.16 121207.16 -707.47918 -707.47918 59000 -7863.0726 -7863.0726 -8003.6916 -8003.6916 272.037 272.037 121154.21 121154.21 -547.97402 -547.97402 Loop time of 7.13067 on 1 procs for 1000 steps with 4000 atoms Performance: 12.117 ns/day, 1.981 hours/ns, 140.239 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7862 | 6.7862 | 6.7862 | 0.0 | 95.17 Neigh | 0.058397 | 0.058397 | 0.058397 | 0.0 | 0.82 Comm | 0.040924 | 0.040924 | 0.040924 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20526 | 0.20526 | 0.20526 | 0.0 | 2.88 Other | | 0.03986 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241222 ave 241222 max 241222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241222 Ave neighs/atom = 60.3055 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415588884765, Press = 0.167163927387904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7863.0726 -7863.0726 -8003.6916 -8003.6916 272.037 272.037 121154.21 121154.21 -547.97402 -547.97402 60000 -7856.7848 -7856.7848 -7999.259 -7999.259 275.62603 275.62603 121145.95 121145.95 -168.79072 -168.79072 Loop time of 7.58269 on 1 procs for 1000 steps with 4000 atoms Performance: 11.394 ns/day, 2.106 hours/ns, 131.879 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2308 | 7.2308 | 7.2308 | 0.0 | 95.36 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 0.37 Comm | 0.060714 | 0.060714 | 0.060714 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 3.21 Other | | 0.0197 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240852 ave 240852 max 240852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240852 Ave neighs/atom = 60.213 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.420953588214, Press = 0.0485646702003071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7856.7848 -7856.7848 -7999.259 -7999.259 275.62603 275.62603 121145.95 121145.95 -168.79072 -168.79072 61000 -7859.256 -7859.256 -8000.4096 -8000.4096 273.07136 273.07136 121086.37 121086.37 59.146921 59.146921 Loop time of 6.78518 on 1 procs for 1000 steps with 4000 atoms Performance: 12.734 ns/day, 1.885 hours/ns, 147.380 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4518 | 6.4518 | 6.4518 | 0.0 | 95.09 Neigh | 0.028678 | 0.028678 | 0.028678 | 0.0 | 0.42 Comm | 0.060692 | 0.060692 | 0.060692 | 0.0 | 0.89 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2243 | 0.2243 | 0.2243 | 0.0 | 3.31 Other | | 0.0197 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241246 ave 241246 max 241246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241246 Ave neighs/atom = 60.3115 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444242223211, Press = 0.156293801478079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7859.256 -7859.256 -8000.4096 -8000.4096 273.07136 273.07136 121086.37 121086.37 59.146921 59.146921 62000 -7862.4518 -7862.4518 -8001.8634 -8001.8634 269.70119 269.70119 121012.81 121012.81 166.34504 166.34504 Loop time of 6.51536 on 1 procs for 1000 steps with 4000 atoms Performance: 13.261 ns/day, 1.810 hours/ns, 153.484 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1885 | 6.1885 | 6.1885 | 0.0 | 94.98 Neigh | 0.041771 | 0.041771 | 0.041771 | 0.0 | 0.64 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 0.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22465 | 0.22465 | 0.22465 | 0.0 | 3.45 Other | | 0.01983 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241278 ave 241278 max 241278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241278 Ave neighs/atom = 60.3195 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.431982350816, Press = 0.211093602122064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7862.4518 -7862.4518 -8001.8634 -8001.8634 269.70119 269.70119 121012.81 121012.81 166.34504 166.34504 63000 -7861.5232 -7861.5232 -8004.4047 -8004.4047 276.4139 276.4139 120954.91 120954.91 311.91697 311.91697 Loop time of 7.6458 on 1 procs for 1000 steps with 4000 atoms Performance: 11.300 ns/day, 2.124 hours/ns, 130.791 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1806 | 7.1806 | 7.1806 | 0.0 | 93.92 Neigh | 0.081511 | 0.081511 | 0.081511 | 0.0 | 1.07 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.79 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26319 | 0.26319 | 0.26319 | 0.0 | 3.44 Other | | 0.05979 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5736 ave 5736 max 5736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241036 ave 241036 max 241036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241036 Ave neighs/atom = 60.259 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.456269961178, Press = 0.419342061879643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7861.5232 -7861.5232 -8004.4047 -8004.4047 276.4139 276.4139 120954.91 120954.91 311.91697 311.91697 64000 -7863.3675 -7863.3675 -8002.9104 -8002.9104 269.95522 269.95522 121051.9 121051.9 -28.778519 -28.778519 Loop time of 7.62552 on 1 procs for 1000 steps with 4000 atoms Performance: 11.330 ns/day, 2.118 hours/ns, 131.139 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2743 | 7.2743 | 7.2743 | 0.0 | 95.39 Neigh | 0.047563 | 0.047563 | 0.047563 | 0.0 | 0.62 Comm | 0.060512 | 0.060512 | 0.060512 | 0.0 | 0.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22342 | 0.22342 | 0.22342 | 0.0 | 2.93 Other | | 0.01968 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240388 ave 240388 max 240388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240388 Ave neighs/atom = 60.097 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.440539702372, Press = 0.355244743920561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7863.3675 -7863.3675 -8002.9104 -8002.9104 269.95522 269.95522 121051.9 121051.9 -28.778519 -28.778519 65000 -7860.2099 -7860.2099 -8000.7977 -8000.7977 271.97659 271.97659 121175.72 121175.72 -474.90041 -474.90041 Loop time of 7.78895 on 1 procs for 1000 steps with 4000 atoms Performance: 11.093 ns/day, 2.164 hours/ns, 128.387 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4298 | 7.4298 | 7.4298 | 0.0 | 95.39 Neigh | 0.051733 | 0.051733 | 0.051733 | 0.0 | 0.66 Comm | 0.040893 | 0.040893 | 0.040893 | 0.0 | 0.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24639 | 0.24639 | 0.24639 | 0.0 | 3.16 Other | | 0.02008 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5741 ave 5741 max 5741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240808 ave 240808 max 240808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240808 Ave neighs/atom = 60.202 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.425527039708, Press = 0.291566518016055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7860.2099 -7860.2099 -8000.7977 -8000.7977 271.97659 271.97659 121175.72 121175.72 -474.90041 -474.90041 66000 -7861.1469 -7861.1469 -8003.5279 -8003.5279 275.4457 275.4457 121190.59 121190.59 -727.58512 -727.58512 Loop time of 5.73435 on 1 procs for 1000 steps with 4000 atoms Performance: 15.067 ns/day, 1.593 hours/ns, 174.388 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3694 | 5.3694 | 5.3694 | 0.0 | 93.64 Neigh | 0.041437 | 0.041437 | 0.041437 | 0.0 | 0.72 Comm | 0.060971 | 0.060971 | 0.060971 | 0.0 | 1.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22271 | 0.22271 | 0.22271 | 0.0 | 3.88 Other | | 0.03984 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240104 ave 240104 max 240104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240104 Ave neighs/atom = 60.026 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.433877134771, Press = 0.19557700013293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7861.1469 -7861.1469 -8003.5279 -8003.5279 275.4457 275.4457 121190.59 121190.59 -727.58512 -727.58512 67000 -7858.7145 -7858.7145 -7998.828 -7998.828 271.05904 271.05904 121283.56 121283.56 -899.82894 -899.82894 Loop time of 7.02697 on 1 procs for 1000 steps with 4000 atoms Performance: 12.295 ns/day, 1.952 hours/ns, 142.309 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.654 | 6.654 | 6.654 | 0.0 | 94.69 Neigh | 0.028231 | 0.028231 | 0.028231 | 0.0 | 0.40 Comm | 0.061173 | 0.061173 | 0.061173 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20349 | 0.20349 | 0.20349 | 0.0 | 2.90 Other | | 0.08007 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240466 ave 240466 max 240466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240466 Ave neighs/atom = 60.1165 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422636105378, Press = 0.0315224370655525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7858.7145 -7858.7145 -7998.828 -7998.828 271.05904 271.05904 121283.56 121283.56 -899.82894 -899.82894 68000 -7858.2935 -7858.2935 -8001.9031 -8001.9031 277.8226 277.8226 121154.28 121154.28 -490.71261 -490.71261 Loop time of 5.65225 on 1 procs for 1000 steps with 4000 atoms Performance: 15.286 ns/day, 1.570 hours/ns, 176.921 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.293 | 5.293 | 5.293 | 0.0 | 93.64 Neigh | 0.04097 | 0.04097 | 0.04097 | 0.0 | 0.72 Comm | 0.070663 | 0.070663 | 0.070663 | 0.0 | 1.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2279 | 0.2279 | 0.2279 | 0.0 | 4.03 Other | | 0.01969 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5704 ave 5704 max 5704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240696 ave 240696 max 240696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240696 Ave neighs/atom = 60.174 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.41762314377, Press = 0.0398327451050401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7858.2935 -7858.2935 -8001.9031 -8001.9031 277.8226 277.8226 121154.28 121154.28 -490.71261 -490.71261 69000 -7863.0806 -7863.0806 -8003.3274 -8003.3274 271.31682 271.31682 121069.99 121069.99 -185.73076 -185.73076 Loop time of 6.61182 on 1 procs for 1000 steps with 4000 atoms Performance: 13.068 ns/day, 1.837 hours/ns, 151.244 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2571 | 6.2571 | 6.2571 | 0.0 | 94.64 Neigh | 0.070422 | 0.070422 | 0.070422 | 0.0 | 1.07 Comm | 0.04101 | 0.04101 | 0.04101 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 3.38 Other | | 0.01983 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240602 ave 240602 max 240602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240602 Ave neighs/atom = 60.1505 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.409094490965, Press = -0.0464629188431463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7863.0806 -7863.0806 -8003.3274 -8003.3274 271.31682 271.31682 121069.99 121069.99 -185.73076 -185.73076 70000 -7863.6608 -7863.6608 -8002.8047 -8002.8047 269.18336 269.18336 121013.61 121013.61 108.22691 108.22691 Loop time of 6.18413 on 1 procs for 1000 steps with 4000 atoms Performance: 13.971 ns/day, 1.718 hours/ns, 161.704 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8678 | 5.8678 | 5.8678 | 0.0 | 94.88 Neigh | 0.05065 | 0.05065 | 0.05065 | 0.0 | 0.82 Comm | 0.041472 | 0.041472 | 0.041472 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20416 | 0.20416 | 0.20416 | 0.0 | 3.30 Other | | 0.02005 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5728 ave 5728 max 5728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241006 ave 241006 max 241006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241006 Ave neighs/atom = 60.2515 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.403967908526, Press = 0.00946531273588398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7863.6608 -7863.6608 -8002.8047 -8002.8047 269.18336 269.18336 121013.61 121013.61 108.22691 108.22691 71000 -7860.4322 -7860.4322 -8002.3035 -8002.3035 274.45964 274.45964 121041.27 121041.27 149.16871 149.16871 Loop time of 5.23254 on 1 procs for 1000 steps with 4000 atoms Performance: 16.512 ns/day, 1.453 hours/ns, 191.112 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9761 | 4.9761 | 4.9761 | 0.0 | 95.10 Neigh | 0.030928 | 0.030928 | 0.030928 | 0.0 | 0.59 Comm | 0.042079 | 0.042079 | 0.042079 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16363 | 0.16363 | 0.16363 | 0.0 | 3.13 Other | | 0.01979 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5746 ave 5746 max 5746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240744 ave 240744 max 240744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240744 Ave neighs/atom = 60.186 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395276505095, Press = 0.108362103681286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7860.4322 -7860.4322 -8002.3035 -8002.3035 274.45964 274.45964 121041.27 121041.27 149.16871 149.16871 72000 -7860.3167 -7860.3167 -7999.4404 -7999.4404 269.14407 269.14407 121094.6 121094.6 68.504812 68.504812 Loop time of 6.56139 on 1 procs for 1000 steps with 4000 atoms Performance: 13.168 ns/day, 1.823 hours/ns, 152.407 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2445 | 6.2445 | 6.2445 | 0.0 | 95.17 Neigh | 0.048691 | 0.048691 | 0.048691 | 0.0 | 0.74 Comm | 0.062479 | 0.062479 | 0.062479 | 0.0 | 0.95 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18543 | 0.18543 | 0.18543 | 0.0 | 2.83 Other | | 0.02029 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5764 ave 5764 max 5764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240810 ave 240810 max 240810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240810 Ave neighs/atom = 60.2025 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.392261134098, Press = 0.245288803899009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7860.3167 -7860.3167 -7999.4404 -7999.4404 269.14407 269.14407 121094.6 121094.6 68.504812 68.504812 73000 -7859.4389 -7859.4389 -8000.8409 -8000.8409 273.55176 273.55176 121047.43 121047.43 176.58952 176.58952 Loop time of 7.04003 on 1 procs for 1000 steps with 4000 atoms Performance: 12.273 ns/day, 1.956 hours/ns, 142.045 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6028 | 6.6028 | 6.6028 | 0.0 | 93.79 Neigh | 0.071323 | 0.071323 | 0.071323 | 0.0 | 1.01 Comm | 0.057992 | 0.057992 | 0.057992 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28819 | 0.28819 | 0.28819 | 0.0 | 4.09 Other | | 0.01967 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5741 ave 5741 max 5741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240862 ave 240862 max 240862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240862 Ave neighs/atom = 60.2155 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.401058099423, Press = 0.194912712911002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7859.4389 -7859.4389 -8000.8409 -8000.8409 273.55176 273.55176 121047.43 121047.43 176.58952 176.58952 74000 -7858.2158 -7858.2158 -7999.6237 -7999.6237 273.5631 273.5631 121101.95 121101.95 -43.21376 -43.21376 Loop time of 6.89091 on 1 procs for 1000 steps with 4000 atoms Performance: 12.538 ns/day, 1.914 hours/ns, 145.119 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5342 | 6.5342 | 6.5342 | 0.0 | 94.82 Neigh | 0.031669 | 0.031669 | 0.031669 | 0.0 | 0.46 Comm | 0.040602 | 0.040602 | 0.040602 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24462 | 0.24462 | 0.24462 | 0.0 | 3.55 Other | | 0.03985 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5745 ave 5745 max 5745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240860 ave 240860 max 240860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240860 Ave neighs/atom = 60.215 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.395700481994, Press = 0.206355466246514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7858.2158 -7858.2158 -7999.6237 -7999.6237 273.5631 273.5631 121101.95 121101.95 -43.21376 -43.21376 75000 -7863.2591 -7863.2591 -8003.2459 -8003.2459 270.81389 270.81389 121021 121021 166.70199 166.70199 Loop time of 7.44949 on 1 procs for 1000 steps with 4000 atoms Performance: 11.598 ns/day, 2.069 hours/ns, 134.237 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0726 | 7.0726 | 7.0726 | 0.0 | 94.94 Neigh | 0.051309 | 0.051309 | 0.051309 | 0.0 | 0.69 Comm | 0.059727 | 0.059727 | 0.059727 | 0.0 | 0.80 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24659 | 0.24659 | 0.24659 | 0.0 | 3.31 Other | | 0.0192 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5699 ave 5699 max 5699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241196 ave 241196 max 241196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241196 Ave neighs/atom = 60.299 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.381548734335, Press = 0.470786432761308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7863.2591 -7863.2591 -8003.2459 -8003.2459 270.81389 270.81389 121021 121021 166.70199 166.70199 76000 -7863.8622 -7863.8622 -8004.9403 -8004.9403 272.92527 272.92527 121076.08 121076.08 -238.14548 -238.14548 Loop time of 7.52673 on 1 procs for 1000 steps with 4000 atoms Performance: 11.479 ns/day, 2.091 hours/ns, 132.860 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1304 | 7.1304 | 7.1304 | 0.0 | 94.73 Neigh | 0.050414 | 0.050414 | 0.050414 | 0.0 | 0.67 Comm | 0.061088 | 0.061088 | 0.061088 | 0.0 | 0.81 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26499 | 0.26499 | 0.26499 | 0.0 | 3.52 Other | | 0.01983 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5733 ave 5733 max 5733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240870 ave 240870 max 240870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240870 Ave neighs/atom = 60.2175 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.382184329852, Press = 0.354730407086155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7863.8622 -7863.8622 -8004.9403 -8004.9403 272.92527 272.92527 121076.08 121076.08 -238.14548 -238.14548 77000 -7859.2382 -7859.2382 -8000.6254 -8000.6254 273.5232 273.5232 121214.05 121214.05 -585.71339 -585.71339 Loop time of 6.56983 on 1 procs for 1000 steps with 4000 atoms Performance: 13.151 ns/day, 1.825 hours/ns, 152.211 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2782 | 6.2782 | 6.2782 | 0.0 | 95.56 Neigh | 0.047902 | 0.047902 | 0.047902 | 0.0 | 0.73 Comm | 0.040101 | 0.040101 | 0.040101 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18415 | 0.18415 | 0.18415 | 0.0 | 2.80 Other | | 0.01944 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5713 ave 5713 max 5713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240536 ave 240536 max 240536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240536 Ave neighs/atom = 60.134 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.389704854269, Press = 0.309424093508369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7859.2382 -7859.2382 -8000.6254 -8000.6254 273.5232 273.5232 121214.05 121214.05 -585.71339 -585.71339 78000 -7856.4532 -7856.4532 -7999.6312 -7999.6312 276.9874 276.9874 121195.42 121195.42 -572.08366 -572.08366 Loop time of 8.92673 on 1 procs for 1000 steps with 4000 atoms Performance: 9.679 ns/day, 2.480 hours/ns, 112.023 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4124 | 8.4124 | 8.4124 | 0.0 | 94.24 Neigh | 0.080095 | 0.080095 | 0.080095 | 0.0 | 0.90 Comm | 0.080385 | 0.080385 | 0.080385 | 0.0 | 0.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33409 | 0.33409 | 0.33409 | 0.0 | 3.74 Other | | 0.01976 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5711 ave 5711 max 5711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241748 ave 241748 max 241748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241748 Ave neighs/atom = 60.437 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371833007133, Press = 0.2511886544248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7856.4532 -7856.4532 -7999.6312 -7999.6312 276.9874 276.9874 121195.42 121195.42 -572.08366 -572.08366 79000 -7858.6533 -7858.6533 -7998.8763 -7998.8763 271.27088 271.27088 121145.32 121145.32 -225.10909 -225.10909 Loop time of 8.23491 on 1 procs for 1000 steps with 4000 atoms Performance: 10.492 ns/day, 2.287 hours/ns, 121.434 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8627 | 7.8627 | 7.8627 | 0.0 | 95.48 Neigh | 0.04774 | 0.04774 | 0.04774 | 0.0 | 0.58 Comm | 0.060665 | 0.060665 | 0.060665 | 0.0 | 0.74 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22404 | 0.22404 | 0.22404 | 0.0 | 2.72 Other | | 0.03974 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5702 ave 5702 max 5702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240790 ave 240790 max 240790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240790 Ave neighs/atom = 60.1975 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341750196214, Press = 0.20641606665636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.231 | 4.231 | 4.231 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7858.6533 -7858.6533 -7998.8763 -7998.8763 271.27088 271.27088 121145.32 121145.32 -225.10909 -225.10909 80000 -7859.9974 -7859.9974 -8001.7772 -8001.7772 274.28257 274.28257 121042.82 121042.82 60.857004 60.857004 Loop time of 7.69568 on 1 procs for 1000 steps with 4000 atoms Performance: 11.227 ns/day, 2.138 hours/ns, 129.943 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3011 | 7.3011 | 7.3011 | 0.0 | 94.87 Neigh | 0.041443 | 0.041443 | 0.041443 | 0.0 | 0.54 Comm | 0.080479 | 0.080479 | 0.080479 | 0.0 | 1.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25308 | 0.25308 | 0.25308 | 0.0 | 3.29 Other | | 0.01951 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5732 ave 5732 max 5732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240916 ave 240916 max 240916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240916 Ave neighs/atom = 60.229 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 121074.912391722 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0