# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917386054992676*${_u_distance} variable latticeconst_converted equal 3.917386054992676*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91738605499268 Lattice spacing in x,y,z = 3.91739 3.91739 3.91739 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.1739 39.1739 39.1739) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_002 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.8675611102 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*1*${_u_distance}) variable V0_metal equal 60115.8675611102/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.8675611102*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.8675611102 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.3 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22937.941 -22937.941 -23079.135 -23079.135 273.15 273.15 60115.868 60115.868 2508.7497 2508.7497 1000 -22799.851 -22799.851 -22947.786 -22947.786 286.19128 286.19128 60440.299 60440.299 1639.0579 1639.0579 Loop time of 232.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.597 hours/ns, 4.300 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.18 | 232.18 | 232.18 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047746 | 0.047746 | 0.047746 | 0.0 | 0.02 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28678 | 0.28678 | 0.28678 | 0.0 | 0.12 Other | | 0.03827 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22799.851 -22799.851 -22947.786 -22947.786 286.19128 286.19128 60440.299 60440.299 1639.0579 1639.0579 2000 -22802.169 -22802.169 -22947.809 -22947.809 281.75011 281.75011 60479.429 60479.429 -445.23785 -445.23785 Loop time of 227.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.223 hours/ns, 4.394 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.21 | 227.21 | 227.21 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063548 | 0.063548 | 0.063548 | 0.0 | 0.03 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.31333 | 0.31333 | 0.31333 | 0.0 | 0.14 Other | | 0.01805 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22802.169 -22802.169 -22947.809 -22947.809 281.75011 281.75011 60479.429 60479.429 -445.23785 -445.23785 3000 -22804.308 -22804.308 -22944.82 -22944.82 271.82941 271.82941 60470.125 60470.125 -135.80624 -135.80624 Loop time of 208.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.945 hours/ns, 4.794 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.18 | 208.18 | 208.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027895 | 0.027895 | 0.027895 | 0.0 | 0.01 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35483 | 0.35483 | 0.35483 | 0.0 | 0.17 Other | | 0.03828 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22804.308 -22804.308 -22944.82 -22944.82 271.82941 271.82941 60470.125 60470.125 -135.80624 -135.80624 4000 -22804.927 -22804.927 -22945.254 -22945.254 271.47253 271.47253 60463.259 60463.259 185.52879 185.52879 Loop time of 238.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.209 hours/ns, 4.195 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.89 | 237.89 | 237.89 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068247 | 0.068247 | 0.068247 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.35721 | 0.35721 | 0.35721 | 0.0 | 0.15 Other | | 0.03841 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22804.927 -22804.927 -22945.254 -22945.254 271.47253 271.47253 60463.259 60463.259 185.52879 185.52879 5000 -22799.752 -22799.752 -22940.776 -22940.776 272.82038 272.82038 60492.842 60492.842 -856.80524 -856.80524 Loop time of 217.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.488 hours/ns, 4.592 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.27 | 217.27 | 217.27 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048357 | 0.048357 | 0.048357 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39766 | 0.39766 | 0.39766 | 0.0 | 0.18 Other | | 0.03873 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.187371898245, Press = 130.41569715263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22799.752 -22799.752 -22940.776 -22940.776 272.82038 272.82038 60492.842 60492.842 -856.80524 -856.80524 6000 -22806.773 -22806.773 -22944.916 -22944.916 267.24653 267.24653 60454.845 60454.845 578.45265 578.45265 Loop time of 196.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.706 hours/ns, 5.078 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.53 | 196.53 | 196.53 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36399 | 0.36399 | 0.36399 | 0.0 | 0.18 Other | | 0.01853 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.887989292119, Press = -66.193285327448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22806.773 -22806.773 -22944.916 -22944.916 267.24653 267.24653 60454.845 60454.845 578.45265 578.45265 7000 -22801.271 -22801.271 -22941.939 -22941.939 272.13171 272.13171 60442.31 60442.31 1424.5375 1424.5375 Loop time of 179.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.959 hours/ns, 5.560 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.53 | 179.53 | 179.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047748 | 0.047748 | 0.047748 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23976 | 0.23976 | 0.23976 | 0.0 | 0.13 Other | | 0.0382 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.319973051934, Press = -16.3257391678178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22801.271 -22801.271 -22941.939 -22941.939 272.13171 272.13171 60442.31 60442.31 1424.5375 1424.5375 8000 -22803.326 -22803.326 -22945.301 -22945.301 274.66113 274.66113 60478.811 60478.811 -494.58312 -494.58312 Loop time of 169.468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.075 hours/ns, 5.901 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.17 | 169.17 | 169.17 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028142 | 0.028142 | 0.028142 | 0.0 | 0.02 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 0.15 Other | | 0.01831 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383620796825, Press = -5.60436155568024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22803.326 -22803.326 -22945.301 -22945.301 274.66113 274.66113 60478.811 60478.811 -494.58312 -494.58312 9000 -22801.379 -22801.379 -22944.371 -22944.371 276.62753 276.62753 60480.111 60480.111 -426.35525 -426.35525 Loop time of 169.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.510 ns/day, 47.092 hours/ns, 5.899 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.21 | 169.21 | 169.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028326 | 0.028326 | 0.028326 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28003 | 0.28003 | 0.28003 | 0.0 | 0.17 Other | | 0.01824 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.955072370699, Press = -13.5749876097009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22801.379 -22801.379 -22944.371 -22944.371 276.62753 276.62753 60480.111 60480.111 -426.35525 -426.35525 10000 -22803.738 -22803.738 -22945.266 -22945.266 273.7959 273.7959 60482.874 60482.874 -680.87544 -680.87544 Loop time of 185.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.574 hours/ns, 5.386 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.24 | 185.24 | 185.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067957 | 0.067957 | 0.067957 | 0.0 | 0.04 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3007 | 0.3007 | 0.3007 | 0.0 | 0.16 Other | | 0.05845 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.969121899737, Press = -7.29597131205366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22803.738 -22803.738 -22945.266 -22945.266 273.7959 273.7959 60482.874 60482.874 -680.87544 -680.87544 11000 -22800.688 -22800.688 -22942.533 -22942.533 274.40893 274.40893 60500.247 60500.247 -1290.4663 -1290.4663 Loop time of 247.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.350 ns/day, 68.628 hours/ns, 4.048 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.47 | 246.47 | 246.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067875 | 0.067875 | 0.067875 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48086 | 0.48086 | 0.48086 | 0.0 | 0.19 Other | | 0.03828 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.229817987658, Press = -11.0269589723392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22800.688 -22800.688 -22942.533 -22942.533 274.40893 274.40893 60500.247 60500.247 -1290.4663 -1290.4663 12000 -22803.537 -22803.537 -22947.788 -22947.788 279.06253 279.06253 60441.642 60441.642 1409.9805 1409.9805 Loop time of 233.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.728 hours/ns, 4.291 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.5 | 232.5 | 232.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027758 | 0.027758 | 0.027758 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.42014 | 0.42014 | 0.42014 | 0.0 | 0.18 Other | | 0.07823 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.324516649761, Press = -3.77171770851916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22803.537 -22803.537 -22947.788 -22947.788 279.06253 279.06253 60441.642 60441.642 1409.9805 1409.9805 13000 -22801.054 -22801.054 -22945.226 -22945.226 278.90967 278.90967 60501.943 60501.943 -1533.2531 -1533.2531 Loop time of 244.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.353 ns/day, 67.951 hours/ns, 4.088 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.19 | 244.19 | 244.19 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048069 | 0.048069 | 0.048069 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34103 | 0.34103 | 0.34103 | 0.0 | 0.14 Other | | 0.03854 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.332695315332, Press = -4.9275700004904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22801.054 -22801.054 -22945.226 -22945.226 278.90967 278.90967 60501.943 60501.943 -1533.2531 -1533.2531 14000 -22803.861 -22803.861 -22945.997 -22945.997 274.97231 274.97231 60443.362 60443.362 1172.0388 1172.0388 Loop time of 258.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.822 hours/ns, 3.868 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.07 | 258.07 | 258.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087988 | 0.087988 | 0.087988 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35969 | 0.35969 | 0.35969 | 0.0 | 0.14 Other | | 0.03819 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.402287927051, Press = -4.64871686142163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22803.861 -22803.861 -22945.997 -22945.997 274.97231 274.97231 60443.362 60443.362 1172.0388 1172.0388 15000 -22803.755 -22803.755 -22946.317 -22946.317 275.7971 275.7971 60503.856 60503.856 -1676.3596 -1676.3596 Loop time of 257.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.336 ns/day, 71.501 hours/ns, 3.885 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.86 | 256.86 | 256.86 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37926 | 0.37926 | 0.37926 | 0.0 | 0.15 Other | | 0.05826 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.413189408618, Press = -5.22707911785615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22803.755 -22803.755 -22946.317 -22946.317 275.7971 275.7971 60503.856 60503.856 -1676.3596 -1676.3596 16000 -22804.17 -22804.17 -22946.697 -22946.697 275.7276 275.7276 60380.891 60380.891 4142.9117 4142.9117 Loop time of 243.049 on 1 procs for 1000 steps with 4000 atoms Performance: 0.355 ns/day, 67.514 hours/ns, 4.114 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.7 | 242.7 | 242.7 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067957 | 0.067957 | 0.067957 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23934 | 0.23934 | 0.23934 | 0.0 | 0.10 Other | | 0.03828 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.482608281552, Press = -2.34355037656704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22804.17 -22804.17 -22946.697 -22946.697 275.7276 275.7276 60380.891 60380.891 4142.9117 4142.9117 17000 -22799.432 -22799.432 -22942.9 -22942.9 277.54925 277.54925 60513.005 60513.005 -2082.5305 -2082.5305 Loop time of 263.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.187 hours/ns, 3.795 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 262.98 | 262.98 | 262.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35143 | 0.35143 | 0.35143 | 0.0 | 0.13 Other | | 0.03848 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.513276805071, Press = -2.2230190697103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22799.432 -22799.432 -22942.9 -22942.9 277.54925 277.54925 60513.005 60513.005 -2082.5305 -2082.5305 18000 -22801.87 -22801.87 -22943.45 -22943.45 273.89625 273.89625 60478.789 60478.789 60.911876 60.911876 Loop time of 250.976 on 1 procs for 1000 steps with 4000 atoms Performance: 0.344 ns/day, 69.716 hours/ns, 3.984 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.41 | 250.41 | 250.41 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028076 | 0.028076 | 0.028076 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45524 | 0.45524 | 0.45524 | 0.0 | 0.18 Other | | 0.07847 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.52836278249, Press = -4.15342942446037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22801.87 -22801.87 -22943.45 -22943.45 273.89625 273.89625 60478.789 60478.789 60.911876 60.911876 19000 -22806.188 -22806.188 -22945.057 -22945.057 268.65048 268.65048 60445.681 60445.681 1232.1647 1232.1647 Loop time of 246.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.351 ns/day, 68.365 hours/ns, 4.063 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.65 | 245.65 | 245.65 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38181 | 0.38181 | 0.38181 | 0.0 | 0.16 Other | | 0.05836 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.493753830943, Press = -2.30508020442718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22806.188 -22806.188 -22945.057 -22945.057 268.65048 268.65048 60445.681 60445.681 1232.1647 1232.1647 20000 -22802.705 -22802.705 -22944.939 -22944.939 275.16221 275.16221 60480.458 60480.458 -450.54932 -450.54932 Loop time of 234.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.157 hours/ns, 4.263 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.16 | 234.16 | 234.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068044 | 0.068044 | 0.068044 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31826 | 0.31826 | 0.31826 | 0.0 | 0.14 Other | | 0.01833 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.336103281853, Press = -2.79087987158595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22802.705 -22802.705 -22944.939 -22944.939 275.16221 275.16221 60480.458 60480.458 -450.54932 -450.54932 21000 -22806.264 -22806.264 -22948.239 -22948.239 274.65914 274.65914 60498.733 60498.733 -1363.8228 -1363.8228 Loop time of 263.898 on 1 procs for 1000 steps with 4000 atoms Performance: 0.327 ns/day, 73.305 hours/ns, 3.789 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.34 | 263.34 | 263.34 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098343 | 0.098343 | 0.098343 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42093 | 0.42093 | 0.42093 | 0.0 | 0.16 Other | | 0.03859 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.293413674781, Press = -1.26322128738801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22806.264 -22806.264 -22948.239 -22948.239 274.65914 274.65914 60498.733 60498.733 -1363.8228 -1363.8228 22000 -22806.613 -22806.613 -22946.739 -22946.739 271.08207 271.08207 60423.684 60423.684 2294.9186 2294.9186 Loop time of 253.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.341 ns/day, 70.383 hours/ns, 3.947 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.76 | 252.76 | 252.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068038 | 0.068038 | 0.068038 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50099 | 0.50099 | 0.50099 | 0.0 | 0.20 Other | | 0.04855 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.27377538358, Press = -1.1091079518272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22806.613 -22806.613 -22946.739 -22946.739 271.08207 271.08207 60423.684 60423.684 2294.9186 2294.9186 23000 -22802.484 -22802.484 -22943.683 -22943.683 273.1579 273.1579 60516.101 60516.101 -2110.9761 -2110.9761 Loop time of 202.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.427 ns/day, 56.160 hours/ns, 4.946 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.73 | 201.73 | 201.73 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.3001 | 0.3001 | 0.3001 | 0.0 | 0.15 Other | | 0.03844 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.159154362852, Press = -2.81997330821615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22802.484 -22802.484 -22943.683 -22943.683 273.1579 273.1579 60516.101 60516.101 -2110.9761 -2110.9761 24000 -22803.745 -22803.745 -22944.683 -22944.683 272.65396 272.65396 60451.681 60451.681 745.6172 745.6172 Loop time of 222.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.796 hours/ns, 4.495 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.09 | 222.09 | 222.09 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078104 | 0.078104 | 0.078104 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2817 | 0.2817 | 0.2817 | 0.0 | 0.13 Other | | 0.01828 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.180266317205, Press = -1.98667283273092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22803.745 -22803.745 -22944.683 -22944.683 272.65396 272.65396 60451.681 60451.681 745.6172 745.6172 25000 -22805.385 -22805.385 -22945.354 -22945.354 270.78047 270.78047 60448.792 60448.792 728.05248 728.05248 Loop time of 204.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.758 hours/ns, 4.894 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.92 | 203.92 | 203.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08761 | 0.08761 | 0.08761 | 0.0 | 0.04 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.25915 | 0.25915 | 0.25915 | 0.0 | 0.13 Other | | 0.05827 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.194052292201, Press = -3.20249771101953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22805.385 -22805.385 -22945.354 -22945.354 270.78047 270.78047 60448.792 60448.792 728.05248 728.05248 26000 -22804.77 -22804.77 -22944.54 -22944.54 270.39405 270.39405 60477.276 60477.276 -275.34339 -275.34339 Loop time of 216.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.062 hours/ns, 4.625 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.79 | 215.79 | 215.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068037 | 0.068037 | 0.068037 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32246 | 0.32246 | 0.32246 | 0.0 | 0.15 Other | | 0.03843 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.239126771607, Press = -3.06514426718525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22804.77 -22804.77 -22944.54 -22944.54 270.39405 270.39405 60477.276 60477.276 -275.34339 -275.34339 27000 -22801.443 -22801.443 -22941.364 -22941.364 270.68646 270.68646 60468.661 60468.661 339.1841 339.1841 Loop time of 217.666 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.463 hours/ns, 4.594 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.25 | 217.25 | 217.25 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068303 | 0.068303 | 0.068303 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31202 | 0.31202 | 0.31202 | 0.0 | 0.14 Other | | 0.03855 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.302604104426, Press = -1.48798189422894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22801.443 -22801.443 -22941.364 -22941.364 270.68646 270.68646 60468.661 60468.661 339.1841 339.1841 28000 -22804.806 -22804.806 -22945.362 -22945.362 271.91545 271.91545 60467.918 60467.918 -87.97857 -87.97857 Loop time of 213.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.187 hours/ns, 4.693 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.59 | 212.59 | 212.59 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048705 | 0.048705 | 0.048705 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38111 | 0.38111 | 0.38111 | 0.0 | 0.18 Other | | 0.05839 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.278291416463, Press = -2.20212853536662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22804.806 -22804.806 -22945.362 -22945.362 271.91545 271.91545 60467.918 60467.918 -87.97857 -87.97857 29000 -22800.304 -22800.304 -22942.346 -22942.346 274.78887 274.78887 60453.963 60453.963 871.21279 871.21279 Loop time of 208.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.779 hours/ns, 4.808 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.64 | 207.64 | 207.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068665 | 0.068665 | 0.068665 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27491 | 0.27491 | 0.27491 | 0.0 | 0.13 Other | | 0.02003 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.315439250634, Press = -1.28871931111185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22800.304 -22800.304 -22942.346 -22942.346 274.78887 274.78887 60453.963 60453.963 871.21279 871.21279 30000 -22801.658 -22801.658 -22943.716 -22943.716 274.82049 274.82049 60509.528 60509.528 -1831.8077 -1831.8077 Loop time of 241.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.358 ns/day, 66.958 hours/ns, 4.149 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.64 | 240.64 | 240.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047623 | 0.047623 | 0.047623 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34401 | 0.34401 | 0.34401 | 0.0 | 0.14 Other | | 0.01813 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.291270946787, Press = -2.06154884819773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22801.658 -22801.658 -22943.716 -22943.716 274.82049 274.82049 60509.528 60509.528 -1831.8077 -1831.8077 31000 -22805.896 -22805.896 -22944.846 -22944.846 268.80935 268.80935 60410.851 60410.851 3064.3295 3064.3295 Loop time of 258.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.739 hours/ns, 3.872 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.73 | 257.73 | 257.73 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11125 | 0.11125 | 0.11125 | 0.0 | 0.04 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34807 | 0.34807 | 0.34807 | 0.0 | 0.13 Other | | 0.0717 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.349031553241, Press = -1.99869330193128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22805.896 -22805.896 -22944.846 -22944.846 268.80935 268.80935 60410.851 60410.851 3064.3295 3064.3295 32000 -22801.559 -22801.559 -22943.117 -22943.117 273.85501 273.85501 60539.548 60539.548 -3209.5977 -3209.5977 Loop time of 236.584 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.718 hours/ns, 4.227 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.16 | 236.16 | 236.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32492 | 0.32492 | 0.32492 | 0.0 | 0.14 Other | | 0.06185 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.37363412042, Press = -0.928199805143061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22801.559 -22801.559 -22943.117 -22943.117 273.85501 273.85501 60539.548 60539.548 -3209.5977 -3209.5977 33000 -22803.267 -22803.267 -22945.72 -22945.72 275.58455 275.58455 60461.404 60461.404 612.33153 612.33153 Loop time of 173.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.186 hours/ns, 5.765 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.16 | 173.16 | 173.16 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02828 | 0.02828 | 0.02828 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24752 | 0.24752 | 0.24752 | 0.0 | 0.14 Other | | 0.03353 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.384062908813, Press = -2.23497616461282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22803.267 -22803.267 -22945.72 -22945.72 275.58455 275.58455 60461.404 60461.404 612.33153 612.33153 34000 -22808.034 -22808.034 -22945.528 -22945.528 265.99123 265.99123 60465.543 60465.543 259.9622 259.9622 Loop time of 138.602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.500 hours/ns, 7.215 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.26 | 138.26 | 138.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029263 | 0.029263 | 0.029263 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29405 | 0.29405 | 0.29405 | 0.0 | 0.21 Other | | 0.01879 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.426298599935, Press = 0.0536216451395386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22808.034 -22808.034 -22945.528 -22945.528 265.99123 265.99123 60465.543 60465.543 259.9622 259.9622 35000 -22801.508 -22801.508 -22941.044 -22941.044 269.94256 269.94256 60482.45 60482.45 -344.36795 -344.36795 Loop time of 141.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.609 ns/day, 39.383 hours/ns, 7.053 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.47 | 141.47 | 141.47 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069268 | 0.069268 | 0.069268 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18102 | 0.18102 | 0.18102 | 0.0 | 0.13 Other | | 0.05517 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.371684561329, Press = -2.66089996845329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22801.508 -22801.508 -22941.044 -22941.044 269.94256 269.94256 60482.45 60482.45 -344.36795 -344.36795 36000 -22801.352 -22801.352 -22945.304 -22945.304 278.48519 278.48519 60468.928 60468.928 74.439722 74.439722 Loop time of 192.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.493 hours/ns, 5.193 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.18 | 192.18 | 192.18 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043693 | 0.043693 | 0.043693 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32789 | 0.32789 | 0.32789 | 0.0 | 0.17 Other | | 0.01802 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362682074605, Press = -1.27228686061374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22801.352 -22801.352 -22945.304 -22945.304 278.48519 278.48519 60468.928 60468.928 74.439722 74.439722 37000 -22803.927 -22803.927 -22944.957 -22944.957 272.83165 272.83165 60470.285 60470.285 128.35906 128.35906 Loop time of 222.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.919 hours/ns, 4.486 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.35 | 222.35 | 222.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044992 | 0.044992 | 0.044992 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46617 | 0.46617 | 0.46617 | 0.0 | 0.21 Other | | 0.04403 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422414299399, Press = -1.26219914514749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22803.927 -22803.927 -22944.957 -22944.957 272.83165 272.83165 60470.285 60470.285 128.35906 128.35906 38000 -22796.822 -22796.822 -22942.708 -22942.708 282.22581 282.22581 60435.941 60435.941 1893.1401 1893.1401 Loop time of 216.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.235 hours/ns, 4.612 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.51 | 216.51 | 216.51 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027515 | 0.027515 | 0.027515 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27732 | 0.27732 | 0.27732 | 0.0 | 0.13 Other | | 0.02735 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.441276079277, Press = -1.09488258719001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22796.822 -22796.822 -22942.708 -22942.708 282.22581 282.22581 60435.941 60435.941 1893.1401 1893.1401 39000 -22805.16 -22805.16 -22945.955 -22945.955 272.37833 272.37833 60504.028 60504.028 -1609.193 -1609.193 Loop time of 194.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.893 hours/ns, 5.154 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.64 | 193.64 | 193.64 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085741 | 0.085741 | 0.085741 | 0.0 | 0.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.24643 | 0.24643 | 0.24643 | 0.0 | 0.13 Other | | 0.04341 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.475922032984, Press = -0.309789072024956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22805.16 -22805.16 -22945.955 -22945.955 272.37833 272.37833 60504.028 60504.028 -1609.193 -1609.193 40000 -22801.374 -22801.374 -22942.631 -22942.631 273.27148 273.27148 60452.591 60452.591 909.04201 909.04201 Loop time of 229.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.377 ns/day, 63.653 hours/ns, 4.364 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.66 | 228.66 | 228.66 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083925 | 0.083925 | 0.083925 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3587 | 0.3587 | 0.3587 | 0.0 | 0.16 Other | | 0.04996 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.509901147334, Press = -1.5810251099853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22801.374 -22801.374 -22942.631 -22942.631 273.27148 273.27148 60452.591 60452.591 909.04201 909.04201 41000 -22804.513 -22804.513 -22944.8 -22944.8 271.3937 271.3937 60496.522 60496.522 -1131.8992 -1131.8992 Loop time of 259.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.060 hours/ns, 3.855 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.92 | 258.92 | 258.92 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33992 | 0.33992 | 0.33992 | 0.0 | 0.13 Other | | 0.01788 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.55312002019, Press = -0.00784531958210475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22804.513 -22804.513 -22944.8 -22944.8 271.3937 271.3937 60496.522 60496.522 -1131.8992 -1131.8992 42000 -22806.299 -22806.299 -22945.664 -22945.664 269.61235 269.61235 60473.383 60473.383 105.98794 105.98794 Loop time of 214.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.661 hours/ns, 4.656 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.27 | 214.27 | 214.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 0.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39372 | 0.39372 | 0.39372 | 0.0 | 0.18 Other | | 0.09193 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.529160684838, Press = -2.06488847488015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22806.299 -22806.299 -22945.664 -22945.664 269.61235 269.61235 60473.383 60473.383 105.98794 105.98794 43000 -22803.79 -22803.79 -22944.412 -22944.412 272.04179 272.04179 60486.056 60486.056 -555.92828 -555.92828 Loop time of 131.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.500 hours/ns, 7.610 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.11 | 131.11 | 131.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044648 | 0.044648 | 0.044648 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22257 | 0.22257 | 0.22257 | 0.0 | 0.17 Other | | 0.01966 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.513308256778, Press = -0.635057448525048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22803.79 -22803.79 -22944.412 -22944.412 272.04179 272.04179 60486.056 60486.056 -555.92828 -555.92828 44000 -22804.052 -22804.052 -22944.624 -22944.624 271.946 271.946 60457.321 60457.321 525.97334 525.97334 Loop time of 183.903 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.084 hours/ns, 5.438 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.39 | 183.39 | 183.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064124 | 0.064124 | 0.064124 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.41328 | 0.41328 | 0.41328 | 0.0 | 0.22 Other | | 0.03206 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.488398627237, Press = -1.50214670863999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22804.052 -22804.052 -22944.624 -22944.624 271.946 271.946 60457.321 60457.321 525.97334 525.97334 45000 -22805.799 -22805.799 -22946.451 -22946.451 272.10138 272.10138 60479.375 60479.375 -765.39509 -765.39509 Loop time of 223.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.387 ns/day, 62.006 hours/ns, 4.480 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.75 | 222.75 | 222.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077848 | 0.077848 | 0.077848 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37329 | 0.37329 | 0.37329 | 0.0 | 0.17 Other | | 0.01813 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.499517961777, Press = -0.245481953207285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22805.799 -22805.799 -22946.451 -22946.451 272.10138 272.10138 60479.375 60479.375 -765.39509 -765.39509 46000 -22800.108 -22800.108 -22943.298 -22943.298 277.01101 277.01101 60494.291 60494.291 -874.39464 -874.39464 Loop time of 250.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.345 ns/day, 69.543 hours/ns, 3.994 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.93 | 249.93 | 249.93 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093816 | 0.093816 | 0.093816 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31039 | 0.31039 | 0.31039 | 0.0 | 0.12 Other | | 0.02607 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506054073351, Press = -2.13504134245845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22800.108 -22800.108 -22943.298 -22943.298 277.01101 277.01101 60494.291 60494.291 -874.39464 -874.39464 47000 -22801.71 -22801.71 -22943.131 -22943.131 273.58882 273.58882 60442.979 60442.979 1556.0968 1556.0968 Loop time of 224.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.384 ns/day, 62.454 hours/ns, 4.448 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 224.36 | 224.36 | 224.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11487 | 0.11487 | 0.11487 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34324 | 0.34324 | 0.34324 | 0.0 | 0.15 Other | | 0.01797 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.495274289391, Press = 0.273741660632757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22801.71 -22801.71 -22943.131 -22943.131 273.58882 273.58882 60442.979 60442.979 1556.0968 1556.0968 48000 -22805.052 -22805.052 -22945.052 -22945.052 270.84072 270.84072 60504.763 60504.763 -1910.7614 -1910.7614 Loop time of 224.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.245 hours/ns, 4.463 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.68 | 223.68 | 223.68 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09079 | 0.09079 | 0.09079 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25709 | 0.25709 | 0.25709 | 0.0 | 0.11 Other | | 0.05213 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.507186043303, Press = -1.23989734353315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22805.052 -22805.052 -22945.052 -22945.052 270.84072 270.84072 60504.763 60504.763 -1910.7614 -1910.7614 49000 -22801.807 -22801.807 -22942.555 -22942.555 272.28723 272.28723 60440.394 60440.394 1540.8878 1540.8878 Loop time of 219.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.940 hours/ns, 4.558 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.98 | 218.98 | 218.98 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081397 | 0.081397 | 0.081397 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27475 | 0.27475 | 0.27475 | 0.0 | 0.13 Other | | 0.05104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.538727606736, Press = -0.756415581611527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22801.807 -22801.807 -22942.555 -22942.555 272.28723 272.28723 60440.394 60440.394 1540.8878 1540.8878 50000 -22806.374 -22806.374 -22945.015 -22945.015 268.21004 268.21004 60503.066 60503.066 -1434.2099 -1434.2099 Loop time of 206.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.432 hours/ns, 4.837 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.32 | 206.32 | 206.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29588 | 0.29588 | 0.29588 | 0.0 | 0.14 Other | | 0.0314 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.508574414021, Press = -0.601188191273063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22806.374 -22806.374 -22945.015 -22945.015 268.21004 268.21004 60503.066 60503.066 -1434.2099 -1434.2099 51000 -22798.224 -22798.224 -22944.347 -22944.347 282.68517 282.68517 60481.825 60481.825 -224.42818 -224.42818 Loop time of 206.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.245 hours/ns, 4.852 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.73 | 205.73 | 205.73 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028667 | 0.028667 | 0.028667 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27697 | 0.27697 | 0.27697 | 0.0 | 0.13 Other | | 0.04505 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.516178039951, Press = -1.35900514568318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22798.224 -22798.224 -22944.347 -22944.347 282.68517 282.68517 60481.825 60481.825 -224.42818 -224.42818 52000 -22803.939 -22803.939 -22944.313 -22944.313 271.56234 271.56234 60451.394 60451.394 781.95319 781.95319 Loop time of 217.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.399 hours/ns, 4.599 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.02 | 217.02 | 217.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038058 | 0.038058 | 0.038058 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29834 | 0.29834 | 0.29834 | 0.0 | 0.14 Other | | 0.08171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.527599706212, Press = 0.350825987059515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22803.939 -22803.939 -22944.313 -22944.313 271.56234 271.56234 60451.394 60451.394 781.95319 781.95319 53000 -22806.443 -22806.443 -22948.401 -22948.401 274.62606 274.62606 60500.623 60500.623 -1768.3639 -1768.3639 Loop time of 207.799 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.722 hours/ns, 4.812 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.42 | 207.42 | 207.42 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027707 | 0.027707 | 0.027707 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33066 | 0.33066 | 0.33066 | 0.0 | 0.16 Other | | 0.01821 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.53219419665, Press = -1.411928545911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22806.443 -22806.443 -22948.401 -22948.401 274.62606 274.62606 60500.623 60500.623 -1768.3639 -1768.3639 54000 -22803.83 -22803.83 -22944.986 -22944.986 273.07612 273.07612 60416.774 60416.774 2434.2887 2434.2887 Loop time of 161.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.770 hours/ns, 6.205 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.9 | 160.9 | 160.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028621 | 0.028621 | 0.028621 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20984 | 0.20984 | 0.20984 | 0.0 | 0.13 Other | | 0.03327 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.514565745357, Press = -0.50624298715093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22803.83 -22803.83 -22944.986 -22944.986 273.07612 273.07612 60416.774 60416.774 2434.2887 2434.2887 55000 -22804.133 -22804.133 -22944.684 -22944.684 271.90575 271.90575 60493.602 60493.602 -1270.1762 -1270.1762 Loop time of 109.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.290 hours/ns, 9.171 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.83 | 108.83 | 108.83 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029462 | 0.029462 | 0.029462 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.15 Other | | 0.01937 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.486857705411, Press = -0.967274994615554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22804.133 -22804.133 -22944.684 -22944.684 271.90575 271.90575 60493.602 60493.602 -1270.1762 -1270.1762 56000 -22802.243 -22802.243 -22944.953 -22944.953 276.08223 276.08223 60456.514 60456.514 630.72355 630.72355 Loop time of 109.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.406 hours/ns, 9.136 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.23 | 109.23 | 109.23 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029028 | 0.029028 | 0.029028 | 0.0 | 0.03 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.18284 | 0.18284 | 0.18284 | 0.0 | 0.17 Other | | 0.01872 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.475969478628, Press = -0.316327380786582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22802.243 -22802.243 -22944.953 -22944.953 276.08223 276.08223 60456.514 60456.514 630.72355 630.72355 57000 -22805.057 -22805.057 -22944.752 -22944.752 270.24965 270.24965 60477.324 60477.324 -436.08959 -436.08959 Loop time of 104.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.942 hours/ns, 9.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.98 | 103.98 | 103.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 0.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.16 Other | | 0.01898 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.490105622964, Press = -1.04076415047949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22805.057 -22805.057 -22944.752 -22944.752 270.24965 270.24965 60477.324 60477.324 -436.08959 -436.08959 58000 -22799.244 -22799.244 -22942.686 -22942.686 277.49985 277.49985 60428.645 60428.645 2104.8225 2104.8225 Loop time of 104.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.042 hours/ns, 9.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.34 | 104.34 | 104.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 0.03 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.16476 | 0.16476 | 0.16476 | 0.0 | 0.16 Other | | 0.01888 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.510930107337, Press = -0.283763637516137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22799.244 -22799.244 -22942.686 -22942.686 277.49985 277.49985 60428.645 60428.645 2104.8225 2104.8225 59000 -22805.148 -22805.148 -22946.488 -22946.488 273.43336 273.43336 60531.579 60531.579 -2906.6908 -2906.6908 Loop time of 104.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.972 hours/ns, 9.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.08 | 104.08 | 104.08 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031207 | 0.031207 | 0.031207 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16618 | 0.16618 | 0.16618 | 0.0 | 0.16 Other | | 0.01894 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49745584667, Press = -0.584923512488884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22805.148 -22805.148 -22946.488 -22946.488 273.43336 273.43336 60531.579 60531.579 -2906.6908 -2906.6908 60000 -22804.076 -22804.076 -22946.217 -22946.217 274.98182 274.98182 60441.785 60441.785 1531.0695 1531.0695 Loop time of 104.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.899 hours/ns, 9.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.83 | 103.83 | 103.83 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028957 | 0.028957 | 0.028957 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1606 | 0.1606 | 0.1606 | 0.0 | 0.15 Other | | 0.01886 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.526883830632, Press = -0.738331911739466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22804.076 -22804.076 -22946.217 -22946.217 274.98182 274.98182 60441.785 60441.785 1531.0695 1531.0695 61000 -22801.921 -22801.921 -22943.408 -22943.408 273.71533 273.71533 60485.499 60485.499 -506.84096 -506.84096 Loop time of 104.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.975 hours/ns, 9.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.1 | 104.1 | 104.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16021 | 0.16021 | 0.16021 | 0.0 | 0.15 Other | | 0.01887 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522597232138, Press = -0.508322427482102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22801.921 -22801.921 -22943.408 -22943.408 273.71533 273.71533 60485.499 60485.499 -506.84096 -506.84096 62000 -22801.33 -22801.33 -22942.213 -22942.213 272.54658 272.54658 60477.154 60477.154 -250.80587 -250.80587 Loop time of 104.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.908 hours/ns, 9.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.86 | 103.86 | 103.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029023 | 0.029023 | 0.029023 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.16 Other | | 0.01896 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522780263789, Press = -0.895635521134308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22801.33 -22801.33 -22942.213 -22942.213 272.54658 272.54658 60477.154 60477.154 -250.80587 -250.80587 63000 -22805.736 -22805.736 -22944.16 -22944.16 267.79012 267.79012 60459.446 60459.446 658.67196 658.67196 Loop time of 104.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.021 hours/ns, 9.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.27 | 104.27 | 104.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029136 | 0.029136 | 0.029136 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.15 Other | | 0.01866 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.548463318728, Press = -0.0392300851085199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22805.736 -22805.736 -22944.16 -22944.16 267.79012 267.79012 60459.446 60459.446 658.67196 658.67196 64000 -22802.88 -22802.88 -22942.028 -22942.028 269.19048 269.19048 60487.987 60487.987 -858.25113 -858.25113 Loop time of 104.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.952 hours/ns, 9.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.02 | 104.02 | 104.02 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029151 | 0.029151 | 0.029151 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.15 Other | | 0.01874 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.538332541865, Press = -0.934507958717316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22802.88 -22802.88 -22942.028 -22942.028 269.19048 269.19048 60487.987 60487.987 -858.25113 -858.25113 65000 -22800.163 -22800.163 -22941.407 -22941.407 273.24639 273.24639 60450.231 60450.231 1180.3973 1180.3973 Loop time of 104.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.977 hours/ns, 9.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.11 | 104.11 | 104.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028916 | 0.028916 | 0.028916 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.16 Other | | 0.01889 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.544560121892, Press = -0.153665943203241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22800.163 -22800.163 -22941.407 -22941.407 273.24639 273.24639 60450.231 60450.231 1180.3973 1180.3973 66000 -22803.128 -22803.128 -22942.254 -22942.254 269.14925 269.14925 60472.251 60472.251 66.624322 66.624322 Loop time of 104.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.927 hours/ns, 9.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.93 | 103.93 | 103.93 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028963 | 0.028963 | 0.028963 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.15 Other | | 0.01892 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.537388192388, Press = -1.08704706927905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22803.128 -22803.128 -22942.254 -22942.254 269.14925 269.14925 60472.251 60472.251 66.624322 66.624322 67000 -22808.082 -22808.082 -22946.648 -22946.648 268.0661 268.0661 60449.824 60449.824 796.44723 796.44723 Loop time of 104.511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.031 hours/ns, 9.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.3 | 104.3 | 104.3 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029154 | 0.029154 | 0.029154 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.15 Other | | 0.01875 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.522547204743, Press = 0.0317668767137577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22808.082 -22808.082 -22946.648 -22946.648 268.0661 268.0661 60449.824 60449.824 796.44723 796.44723 68000 -22801.91 -22801.91 -22944.542 -22944.542 275.93217 275.93217 60503.217 60503.217 -1436.8831 -1436.8831 Loop time of 104.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.918 hours/ns, 9.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.9 | 103.9 | 103.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.15 Other | | 0.01878 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.486862372259, Press = -1.14949162312351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22801.91 -22801.91 -22944.542 -22944.542 275.93217 275.93217 60503.217 60503.217 -1436.8831 -1436.8831 69000 -22809.363 -22809.363 -22948.363 -22948.363 268.90565 268.90565 60451.76 60451.76 687.89167 687.89167 Loop time of 104.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.078 hours/ns, 9.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.15 Other | | 0.01887 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.0025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.462641816568, Press = -0.391054709322079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22809.363 -22809.363 -22948.363 -22948.363 268.90565 268.90565 60451.76 60451.76 687.89167 687.89167 70000 -22800.046 -22800.046 -22943.058 -22943.058 276.66761 276.66761 60447.898 60447.898 1215.753 1215.753 Loop time of 104.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.963 hours/ns, 9.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.06 | 104.06 | 104.06 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02913 | 0.02913 | 0.02913 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.16 Other | | 0.0189 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.445372037914, Press = -0.665323214102706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22800.046 -22800.046 -22943.058 -22943.058 276.66761 276.66761 60447.898 60447.898 1215.753 1215.753 71000 -22806.028 -22806.028 -22947.528 -22947.528 273.74114 273.74114 60487.577 60487.577 -815.77611 -815.77611 Loop time of 103.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.874 hours/ns, 9.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.74 | 103.74 | 103.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028906 | 0.028906 | 0.028906 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.15 Other | | 0.01907 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.443222112058, Press = -0.892449974429257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22806.028 -22806.028 -22947.528 -22947.528 273.74114 273.74114 60487.577 60487.577 -815.77611 -815.77611 72000 -22801.684 -22801.684 -22944.611 -22944.611 276.50292 276.50292 60471.875 60471.875 -204.90145 -204.90145 Loop time of 104.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.995 hours/ns, 9.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.17 | 104.17 | 104.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029267 | 0.029267 | 0.029267 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.15 Other | | 0.02004 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.447013666772, Press = -0.673560414905335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22801.684 -22801.684 -22944.611 -22944.611 276.50292 276.50292 60471.875 60471.875 -204.90145 -204.90145 73000 -22804.469 -22804.469 -22948.159 -22948.159 277.97808 277.97808 60486.284 60486.284 -869.42322 -869.42322 Loop time of 104.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.989 hours/ns, 9.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.15 | 104.15 | 104.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029695 | 0.029695 | 0.029695 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.16 Other | | 0.01869 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.448545415299, Press = -0.716703750233321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22804.469 -22804.469 -22948.159 -22948.159 277.97808 277.97808 60486.284 60486.284 -869.42322 -869.42322 74000 -22802.307 -22802.307 -22945.716 -22945.716 277.43521 277.43521 60460.578 60460.578 507.72869 507.72869 Loop time of 104.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.063 hours/ns, 9.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.42 | 104.42 | 104.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029371 | 0.029371 | 0.029371 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.15 Other | | 0.01892 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424908517181, Press = -0.492508093825119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22802.307 -22802.307 -22945.716 -22945.716 277.43521 277.43521 60460.578 60460.578 507.72869 507.72869 75000 -22808.663 -22808.663 -22946.69 -22946.69 267.02234 267.02234 60486.32 60486.32 -1174.2807 -1174.2807 Loop time of 104.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.986 hours/ns, 9.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.14 | 104.14 | 104.14 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029351 | 0.029351 | 0.029351 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.16 Other | | 0.01857 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40849902414, Press = -0.955476840551105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22808.663 -22808.663 -22946.69 -22946.69 267.02234 267.02234 60486.32 60486.32 -1174.2807 -1174.2807 76000 -22804.161 -22804.161 -22944.99 -22944.99 272.44383 272.44383 60423.857 60423.857 2183.2369 2183.2369 Loop time of 104.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.985 hours/ns, 9.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.14 | 104.14 | 104.14 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029118 | 0.029118 | 0.029118 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16017 | 0.16017 | 0.16017 | 0.0 | 0.15 Other | | 0.0188 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168002 ave 168002 max 168002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168002 Ave neighs/atom = 42.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.390761424757, Press = 0.121335018161816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22804.161 -22804.161 -22944.99 -22944.99 272.44383 272.44383 60423.857 60423.857 2183.2369 2183.2369 77000 -22802.124 -22802.124 -22945.1 -22945.1 276.59598 276.59598 60519.015 60519.015 -2271.2354 -2271.2354 Loop time of 103.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.888 hours/ns, 9.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.79 | 103.79 | 103.79 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16067 | 0.16067 | 0.16067 | 0.0 | 0.15 Other | | 0.01897 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404729736472, Press = -0.716014353690706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22802.124 -22802.124 -22945.1 -22945.1 276.59598 276.59598 60519.015 60519.015 -2271.2354 -2271.2354 78000 -22803.523 -22803.523 -22945.868 -22945.868 275.37664 275.37664 60453.192 60453.192 791.92744 791.92744 Loop time of 104.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.079 hours/ns, 9.553 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029261 | 0.029261 | 0.029261 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16202 | 0.16202 | 0.16202 | 0.0 | 0.15 Other | | 0.01898 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.404196649479, Press = -0.669842663341279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22803.523 -22803.523 -22945.868 -22945.868 275.37664 275.37664 60453.192 60453.192 791.92744 791.92744 79000 -22801.513 -22801.513 -22943.405 -22943.405 274.50024 274.50024 60485.614 60485.614 -654.29961 -654.29961 Loop time of 104.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.026 hours/ns, 9.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.29 | 104.29 | 104.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029037 | 0.029037 | 0.029037 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16 | 0.16 | 0.16 | 0.0 | 0.15 Other | | 0.0186 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.394486078181, Press = -0.611815946674002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22801.513 -22801.513 -22943.405 -22943.405 274.50024 274.50024 60485.614 60485.614 -654.29961 -654.29961 80000 -22805.469 -22805.469 -22946.395 -22946.395 272.63076 272.63076 60451.133 60451.133 969.34361 969.34361 Loop time of 104.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.926 hours/ns, 9.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.92 | 103.92 | 103.92 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029492 | 0.029492 | 0.029492 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16092 | 0.16092 | 0.16092 | 0.0 | 0.15 Other | | 0.01877 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377065357733, Press = -0.717814653803983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22805.469 -22805.469 -22946.395 -22946.395 272.63076 272.63076 60451.133 60451.133 969.34361 969.34361 81000 -22802.129 -22802.129 -22944.119 -22944.119 274.69118 274.69118 60508.144 60508.144 -1911.7358 -1911.7358 Loop time of 104.621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.061 hours/ns, 9.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.41 | 104.41 | 104.41 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16157 | 0.16157 | 0.16157 | 0.0 | 0.15 Other | | 0.01902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.0055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.365762881811, Press = 0.0215927237057158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22802.129 -22802.129 -22944.119 -22944.119 274.69118 274.69118 60508.144 60508.144 -1911.7358 -1911.7358 82000 -22807.545 -22807.545 -22945.542 -22945.542 266.96442 266.96442 60478.736 60478.736 -571.11837 -571.11837 Loop time of 104.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.941 hours/ns, 9.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.98 | 103.98 | 103.98 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029234 | 0.029234 | 0.029234 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.16 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.340168543096, Press = -0.384716820009994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22807.545 -22807.545 -22945.542 -22945.542 266.96442 266.96442 60478.736 60478.736 -571.11837 -571.11837 83000 -22805.785 -22805.785 -22944.668 -22944.668 268.67892 268.67892 60464.64 60464.64 349.4593 349.4593 Loop time of 103.946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.874 hours/ns, 9.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.74 | 103.74 | 103.74 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029195 | 0.029195 | 0.029195 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.15 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341121118096, Press = -0.495526919756893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22805.785 -22805.785 -22944.668 -22944.668 268.67892 268.67892 60464.64 60464.64 349.4593 349.4593 84000 -22801.624 -22801.624 -22944.84 -22944.84 277.05919 277.05919 60434.316 60434.316 1477.7515 1477.7515 Loop time of 104.468 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.019 hours/ns, 9.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.26 | 104.26 | 104.26 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029566 | 0.029566 | 0.029566 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.16 Other | | 0.01884 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.355529914636, Press = -0.66676499035195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22801.624 -22801.624 -22944.84 -22944.84 277.05919 277.05919 60434.316 60434.316 1477.7515 1477.7515 85000 -22804.506 -22804.506 -22945.661 -22945.661 273.07476 273.07476 60483.119 60483.119 -748.45694 -748.45694 Loop time of 104.172 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.937 hours/ns, 9.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.96 | 103.96 | 103.96 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029222 | 0.029222 | 0.029222 | 0.0 | 0.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.16 Other | | 0.01881 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.354229267656, Press = -0.334524707943336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22804.506 -22804.506 -22945.661 -22945.661 273.07476 273.07476 60483.119 60483.119 -748.45694 -748.45694 86000 -22803.036 -22803.036 -22944.207 -22944.207 273.10509 273.10509 60484.597 60484.597 -612.94917 -612.94917 Loop time of 104.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.828 ns/day, 28.991 hours/ns, 9.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.16 | 104.16 | 104.16 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02951 | 0.02951 | 0.02951 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.16 Other | | 0.01902 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.0035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.354036675895, Press = -0.806071179740382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22803.036 -22803.036 -22944.207 -22944.207 273.10509 273.10509 60484.597 60484.597 -612.94917 -612.94917 87000 -22803.914 -22803.914 -22945.251 -22945.251 273.42553 273.42553 60429.334 60429.334 1945.1182 1945.1182 Loop time of 104.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.919 hours/ns, 9.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.9 | 103.9 | 103.9 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029044 | 0.029044 | 0.029044 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.15 Other | | 0.01885 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 60470.244172791 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0