# 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 ${latticeconst_converted} lattice fcc 3.91738605499268 Lattice spacing in x,y,z = 3.9173861 3.9173861 3.9173861 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173861 39.173861 39.173861) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 kim_interactions Pt #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 pair_coeff * * Pt #=== END kim_interactions ==================================== 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 5.300000000000001 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 121.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.709 ns/day, 33.843 hours/ns, 8.208 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.63 | 121.63 | 121.63 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.02 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.13 Other | | 0.01675 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168000.0 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22799.851 -22799.851 -22947.786 -22947.786 286.19128 286.19128 60440.299 60440.299 1639.0579 1639.0579 2000 -22802.169 -22802.169 -22947.809 -22947.809 281.75011 281.75011 60479.429 60479.429 -445.23785 -445.23785 Loop time of 117.36 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.600 hours/ns, 8.521 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.16 | 117.16 | 117.16 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025373 | 0.025373 | 0.025373 | 0.0 | 0.02 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.13 Other | | 0.01665 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006.0 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22802.169 -22802.169 -22947.809 -22947.809 281.75011 281.75011 60479.429 60479.429 -445.23785 -445.23785 3000 -22804.308 -22804.308 -22944.82 -22944.82 271.82941 271.82941 60470.125 60470.125 -135.80624 -135.80624 Loop time of 113.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.626 hours/ns, 8.783 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.65 | 113.65 | 113.65 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024975 | 0.024975 | 0.024975 | 0.0 | 0.02 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.1527 | 0.1527 | 0.1527 | 0.0 | 0.13 Other | | 0.03012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22804.308 -22804.308 -22944.82 -22944.82 271.82941 271.82941 60470.125 60470.125 -135.80624 -135.80624 4000 -22804.927 -22804.927 -22945.254 -22945.254 271.47253 271.47253 60463.259 60463.259 185.52879 185.52879 Loop time of 146.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.658 hours/ns, 6.832 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.15 | 146.15 | 146.15 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.11 Other | | 0.0166 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22804.927 -22804.927 -22945.254 -22945.254 271.47253 271.47253 60463.259 60463.259 185.52879 185.52879 5000 -22799.752 -22799.752 -22940.776 -22940.776 272.82038 272.82038 60492.842 60492.842 -856.80524 -856.80524 Loop time of 218.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.772 hours/ns, 4.571 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.34 | 218.34 | 218.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046284 | 0.046284 | 0.046284 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.356 | 0.356 | 0.356 | 0.0 | 0.16 Other | | 0.03688 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012.0 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.187371898245, Press = 130.41569715263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22799.752 -22799.752 -22940.776 -22940.776 272.82038 272.82038 60492.842 60492.842 -856.80524 -856.80524 6000 -22806.773 -22806.773 -22944.916 -22944.916 267.24653 267.24653 60454.845 60454.845 578.45265 578.45265 Loop time of 217.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.446 hours/ns, 4.596 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.11 | 217.11 | 217.11 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045442 | 0.045442 | 0.045442 | 0.0 | 0.02 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.43197 | 0.43197 | 0.43197 | 0.0 | 0.20 Other | | 0.01678 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.887989292119, Press = -66.193285327448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22806.773 -22806.773 -22944.916 -22944.916 267.24653 267.24653 60454.845 60454.845 578.45265 578.45265 7000 -22801.271 -22801.271 -22941.939 -22941.939 272.13171 272.13171 60442.31 60442.31 1424.5375 1424.5375 Loop time of 209.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.156 hours/ns, 4.776 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.72 | 208.72 | 208.72 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085295 | 0.085295 | 0.085295 | 0.0 | 0.04 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.50221 | 0.50221 | 0.50221 | 0.0 | 0.24 Other | | 0.0566 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.319973051934, Press = -16.3257391678178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22801.271 -22801.271 -22941.939 -22941.939 272.13171 272.13171 60442.31 60442.31 1424.5375 1424.5375 8000 -22803.326 -22803.326 -22945.301 -22945.301 274.66113 274.66113 60478.811 60478.811 -494.58312 -494.58312 Loop time of 189.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.682 hours/ns, 5.273 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.34 | 189.34 | 189.34 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.01 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2747 | 0.2747 | 0.2747 | 0.0 | 0.14 Other | | 0.0165 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.383620796825, Press = -5.60436155568024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22803.326 -22803.326 -22945.301 -22945.301 274.66113 274.66113 60478.811 60478.811 -494.58312 -494.58312 9000 -22801.379 -22801.379 -22944.371 -22944.371 276.62753 276.62753 60480.111 60480.111 -426.35525 -426.35525 Loop time of 162.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.533 ns/day, 45.069 hours/ns, 6.163 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.9 | 161.9 | 161.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.28563 | 0.28563 | 0.28563 | 0.0 | 0.18 Other | | 0.01678 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.955072370699, Press = -13.5749876097009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22801.379 -22801.379 -22944.371 -22944.371 276.62753 276.62753 60480.111 60480.111 -426.35525 -426.35525 10000 -22803.738 -22803.738 -22945.266 -22945.266 273.7959 273.7959 60482.874 60482.874 -680.87544 -680.87544 Loop time of 183.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.470 ns/day, 51.045 hours/ns, 5.442 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.41 | 183.41 | 183.41 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045526 | 0.045526 | 0.045526 | 0.0 | 0.02 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.2745 | 0.2745 | 0.2745 | 0.0 | 0.15 Other | | 0.03693 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.969121899737, Press = -7.29597131205366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22803.738 -22803.738 -22945.266 -22945.266 273.7959 273.7959 60482.874 60482.874 -680.87544 -680.87544 11000 -22800.688 -22800.688 -22942.533 -22942.533 274.40893 274.40893 60500.247 60500.247 -1290.4663 -1290.4663 Loop time of 185.826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.618 hours/ns, 5.381 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.49 | 185.49 | 185.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045363 | 0.045363 | 0.045363 | 0.0 | 0.02 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.26923 | 0.26923 | 0.26923 | 0.0 | 0.14 Other | | 0.01673 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.229817987658, Press = -11.0269589723392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22800.688 -22800.688 -22942.533 -22942.533 274.40893 274.40893 60500.247 60500.247 -1290.4663 -1290.4663 12000 -22803.537 -22803.537 -22947.788 -22947.788 279.06253 279.06253 60441.642 60441.642 1409.9805 1409.9805 Loop time of 204.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.742 hours/ns, 4.895 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.9 | 203.9 | 203.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045625 | 0.045625 | 0.045625 | 0.0 | 0.02 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.28796 | 0.28796 | 0.28796 | 0.0 | 0.14 Other | | 0.03664 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.324516649761, Press = -3.77171770851916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22803.537 -22803.537 -22947.788 -22947.788 279.06253 279.06253 60441.642 60441.642 1409.9805 1409.9805 13000 -22801.054 -22801.054 -22945.226 -22945.226 278.90967 278.90967 60501.943 60501.943 -1533.2531 -1533.2531 Loop time of 174.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.384 hours/ns, 5.741 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.82 | 173.82 | 173.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045727 | 0.045727 | 0.045727 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.2985 | 0.2985 | 0.2985 | 0.0 | 0.17 Other | | 0.01655 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.332695315332, Press = -4.9275700004904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22801.054 -22801.054 -22945.226 -22945.226 278.90967 278.90967 60501.943 60501.943 -1533.2531 -1533.2531 14000 -22803.861 -22803.861 -22945.997 -22945.997 274.97231 274.97231 60443.362 60443.362 1172.0388 1172.0388 Loop time of 156.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.550 ns/day, 43.602 hours/ns, 6.371 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.68 | 156.68 | 156.68 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04533 | 0.04533 | 0.04533 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22776 | 0.22776 | 0.22776 | 0.0 | 0.15 Other | | 0.01692 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006.0 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.402287927051, Press = -4.64871686142163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22803.861 -22803.861 -22945.997 -22945.997 274.97231 274.97231 60443.362 60443.362 1172.0388 1172.0388 15000 -22803.755 -22803.755 -22946.317 -22946.317 275.7971 275.7971 60503.856 60503.856 -1676.3596 -1676.3596 Loop time of 149.906 on 1 procs for 1000 steps with 4000 atoms Performance: 0.576 ns/day, 41.640 hours/ns, 6.671 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.62 | 149.62 | 149.62 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033315 | 0.033315 | 0.033315 | 0.0 | 0.02 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.23899 | 0.23899 | 0.23899 | 0.0 | 0.16 Other | | 0.01659 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.413189408618, Press = -5.22707911785615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22803.755 -22803.755 -22946.317 -22946.317 275.7971 275.7971 60503.856 60503.856 -1676.3596 -1676.3596 16000 -22804.17 -22804.17 -22946.697 -22946.697 275.7276 275.7276 60380.891 60380.891 4142.9117 4142.9117 Loop time of 138.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.517 hours/ns, 7.212 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.39 | 138.39 | 138.39 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 0.02 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 0.15 Other | | 0.03703 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.482608281552, Press = -2.34355037656704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22804.17 -22804.17 -22946.697 -22946.697 275.7276 275.7276 60380.891 60380.891 4142.9117 4142.9117 17000 -22799.432 -22799.432 -22942.9 -22942.9 277.54925 277.54925 60513.005 60513.005 -2082.5305 -2082.5305 Loop time of 114.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.713 hours/ns, 8.759 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.97 | 113.97 | 113.97 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025206 | 0.025206 | 0.025206 | 0.0 | 0.02 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.14 Other | | 0.01645 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513276805071, Press = -2.2230190697103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22799.432 -22799.432 -22942.9 -22942.9 277.54925 277.54925 60513.005 60513.005 -2082.5305 -2082.5305 18000 -22801.87 -22801.87 -22943.45 -22943.45 273.89625 273.89625 60478.789 60478.789 60.911876 60.911876 Loop time of 112.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.332 hours/ns, 8.866 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.59 | 112.59 | 112.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 0.02 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15703 | 0.15703 | 0.15703 | 0.0 | 0.14 Other | | 0.01665 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.52836278249, Press = -4.15342942446037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22801.87 -22801.87 -22943.45 -22943.45 273.89625 273.89625 60478.789 60478.789 60.911876 60.911876 19000 -22806.188 -22806.188 -22945.057 -22945.057 268.65048 268.65048 60445.681 60445.681 1232.1647 1232.1647 Loop time of 114.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.728 hours/ns, 8.755 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.02 | 114.02 | 114.02 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 0.02 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.14 Other | | 0.0166 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493753830943, Press = -2.30508020442718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22806.188 -22806.188 -22945.057 -22945.057 268.65048 268.65048 60445.681 60445.681 1232.1647 1232.1647 20000 -22802.705 -22802.705 -22944.939 -22944.939 275.16221 275.16221 60480.458 60480.458 -450.54932 -450.54932 Loop time of 114.703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.862 hours/ns, 8.718 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.48 | 114.48 | 114.48 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045135 | 0.045135 | 0.045135 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.15933 | 0.15933 | 0.15933 | 0.0 | 0.14 Other | | 0.01667 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.336103281853, Press = -2.79087987158595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22802.705 -22802.705 -22944.939 -22944.939 275.16221 275.16221 60480.458 60480.458 -450.54932 -450.54932 21000 -22806.264 -22806.264 -22948.239 -22948.239 274.65914 274.65914 60498.733 60498.733 -1363.8228 -1363.8228 Loop time of 111.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.080 hours/ns, 8.937 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.69 | 111.69 | 111.69 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 0.02 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.14 Other | | 0.01638 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.293413674781, Press = -1.26322128738801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22806.264 -22806.264 -22948.239 -22948.239 274.65914 274.65914 60498.733 60498.733 -1363.8228 -1363.8228 22000 -22806.613 -22806.613 -22946.739 -22946.739 271.08207 271.08207 60423.684 60423.684 2294.9186 2294.9186 Loop time of 110.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.687 hours/ns, 9.052 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.27 | 110.27 | 110.27 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 0.02 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.14 Other | | 0.01654 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004.0 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.27377538358, Press = -1.1091079518272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22806.613 -22806.613 -22946.739 -22946.739 271.08207 271.08207 60423.684 60423.684 2294.9186 2294.9186 23000 -22802.484 -22802.484 -22943.683 -22943.683 273.1579 273.1579 60516.101 60516.101 -2110.9761 -2110.9761 Loop time of 103.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.658 hours/ns, 9.693 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.97 | 102.97 | 102.97 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024938 | 0.024938 | 0.024938 | 0.0 | 0.02 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15717 | 0.15717 | 0.15717 | 0.0 | 0.15 Other | | 0.01642 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.159154362852, Press = -2.81997330821615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22802.484 -22802.484 -22943.683 -22943.683 273.1579 273.1579 60516.101 60516.101 -2110.9761 -2110.9761 24000 -22803.745 -22803.745 -22944.683 -22944.683 272.65396 272.65396 60451.681 60451.681 745.6172 745.6172 Loop time of 103.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.778 hours/ns, 9.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.4 | 103.4 | 103.4 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025019 | 0.025019 | 0.025019 | 0.0 | 0.02 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15781 | 0.15781 | 0.15781 | 0.0 | 0.15 Other | | 0.01648 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.180266317205, Press = -1.98667283273092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22803.745 -22803.745 -22944.683 -22944.683 272.65396 272.65396 60451.681 60451.681 745.6172 745.6172 25000 -22805.385 -22805.385 -22945.354 -22945.354 270.78047 270.78047 60448.792 60448.792 728.05248 728.05248 Loop time of 103.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.875 hours/ns, 9.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.75 | 103.75 | 103.75 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 0.02 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.15 Other | | 0.01655 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006.0 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.194052292201, Press = -3.20249771101953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22805.385 -22805.385 -22945.354 -22945.354 270.78047 270.78047 60448.792 60448.792 728.05248 728.05248 26000 -22804.77 -22804.77 -22944.54 -22944.54 270.39405 270.39405 60477.276 60477.276 -275.34339 -275.34339 Loop time of 102.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.569 hours/ns, 9.723 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.65 | 102.65 | 102.65 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.02 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.15852 | 0.15852 | 0.15852 | 0.0 | 0.15 Other | | 0.01644 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.239126771607, Press = -3.06514426718525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22804.77 -22804.77 -22944.54 -22944.54 270.39405 270.39405 60477.276 60477.276 -275.34339 -275.34339 27000 -22801.443 -22801.443 -22941.364 -22941.364 270.68646 270.68646 60468.661 60468.661 339.1841 339.1841 Loop time of 102.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.435 hours/ns, 9.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.17 | 102.17 | 102.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024939 | 0.024939 | 0.024939 | 0.0 | 0.02 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15643 | 0.15643 | 0.15643 | 0.0 | 0.15 Other | | 0.01628 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302604104426, Press = -1.48798189422894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22801.443 -22801.443 -22941.364 -22941.364 270.68646 270.68646 60468.661 60468.661 339.1841 339.1841 28000 -22804.806 -22804.806 -22945.362 -22945.362 271.91545 271.91545 60467.918 60467.918 -87.97857 -87.97857 Loop time of 103.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.818 hours/ns, 9.639 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 0.02 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.1578 | 0.1578 | 0.1578 | 0.0 | 0.15 Other | | 0.0164 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.278291416463, Press = -2.20212853536662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22804.806 -22804.806 -22945.362 -22945.362 271.91545 271.91545 60467.918 60467.918 -87.97857 -87.97857 29000 -22800.304 -22800.304 -22942.346 -22942.346 274.78887 274.78887 60453.963 60453.963 871.21279 871.21279 Loop time of 101.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.189 hours/ns, 9.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024889 | 0.024889 | 0.024889 | 0.0 | 0.02 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15627 | 0.15627 | 0.15627 | 0.0 | 0.15 Other | | 0.01627 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.315439250634, Press = -1.28871931111185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22800.304 -22800.304 -22942.346 -22942.346 274.78887 274.78887 60453.963 60453.963 871.21279 871.21279 30000 -22801.658 -22801.658 -22943.716 -22943.716 274.82049 274.82049 60509.528 60509.528 -1831.8077 -1831.8077 Loop time of 94.8928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.359 hours/ns, 10.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.703 | 94.703 | 94.703 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 0.02 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.16 Other | | 0.01551 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.291270946787, Press = -2.06154884819773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22801.658 -22801.658 -22943.716 -22943.716 274.82049 274.82049 60509.528 60509.528 -1831.8077 -1831.8077 31000 -22805.896 -22805.896 -22944.846 -22944.846 268.80935 268.80935 60410.851 60410.851 3064.3295 3064.3295 Loop time of 94.4847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.246 hours/ns, 10.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.295 | 94.295 | 94.295 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023711 | 0.023711 | 0.023711 | 0.0 | 0.03 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.16 Other | | 0.01552 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.349031553241, Press = -1.99869330193128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22805.896 -22805.896 -22944.846 -22944.846 268.80935 268.80935 60410.851 60410.851 3064.3295 3064.3295 32000 -22801.559 -22801.559 -22943.117 -22943.117 273.85501 273.85501 60539.548 60539.548 -3209.5977 -3209.5977 Loop time of 92.1258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.590 hours/ns, 10.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.94 | 91.94 | 91.94 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023288 | 0.023288 | 0.023288 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.14725 | 0.14725 | 0.14725 | 0.0 | 0.16 Other | | 0.01502 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37363412042, Press = -0.928199805143061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22801.559 -22801.559 -22943.117 -22943.117 273.85501 273.85501 60539.548 60539.548 -3209.5977 -3209.5977 33000 -22803.267 -22803.267 -22945.72 -22945.72 275.58455 275.58455 60461.404 60461.404 612.33153 612.33153 Loop time of 88.5618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.601 hours/ns, 11.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.38 | 88.38 | 88.38 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.14425 | 0.14425 | 0.14425 | 0.0 | 0.16 Other | | 0.01463 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168028.0 ave 168028 max 168028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168028 Ave neighs/atom = 42.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.384062908813, Press = -2.23497616461282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22803.267 -22803.267 -22945.72 -22945.72 275.58455 275.58455 60461.404 60461.404 612.33153 612.33153 34000 -22808.034 -22808.034 -22945.528 -22945.528 265.99123 265.99123 60465.543 60465.543 259.9622 259.9622 Loop time of 90.6477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.180 hours/ns, 11.032 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.464 | 90.464 | 90.464 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.14606 | 0.14606 | 0.14606 | 0.0 | 0.16 Other | | 0.01488 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.426298599935, Press = 0.0536216451395386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22808.034 -22808.034 -22945.528 -22945.528 265.99123 265.99123 60465.543 60465.543 259.9622 259.9622 35000 -22801.508 -22801.508 -22941.044 -22941.044 269.94256 269.94256 60482.45 60482.45 -344.36795 -344.36795 Loop time of 89.7717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.937 hours/ns, 11.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.589 | 89.589 | 89.589 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022965 | 0.022965 | 0.022965 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.14492 | 0.14492 | 0.14492 | 0.0 | 0.16 Other | | 0.01477 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371684561329, Press = -2.66089996845329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22801.508 -22801.508 -22941.044 -22941.044 269.94256 269.94256 60482.45 60482.45 -344.36795 -344.36795 36000 -22801.352 -22801.352 -22945.304 -22945.304 278.48519 278.48519 60468.928 60468.928 74.439722 74.439722 Loop time of 86.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.133 hours/ns, 11.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.698 | 86.698 | 86.698 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.1425 | 0.1425 | 0.1425 | 0.0 | 0.16 Other | | 0.01432 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168032.0 ave 168032 max 168032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168032 Ave neighs/atom = 42.008000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362682074605, Press = -1.27228686061374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22801.352 -22801.352 -22945.304 -22945.304 278.48519 278.48519 60468.928 60468.928 74.439722 74.439722 37000 -22803.927 -22803.927 -22944.957 -22944.957 272.83165 272.83165 60470.285 60470.285 128.35906 128.35906 Loop time of 86.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.161 hours/ns, 11.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.8 | 86.8 | 86.8 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.14256 | 0.14256 | 0.14256 | 0.0 | 0.16 Other | | 0.01433 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.422414299399, Press = -1.26219914514749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22803.927 -22803.927 -22944.957 -22944.957 272.83165 272.83165 60470.285 60470.285 128.35906 128.35906 38000 -22796.822 -22796.822 -22942.708 -22942.708 282.22581 282.22581 60435.941 60435.941 1893.1401 1893.1401 Loop time of 86.0935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.915 hours/ns, 11.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.917 | 85.917 | 85.917 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.14068 | 0.14068 | 0.14068 | 0.0 | 0.16 Other | | 0.0141 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.441276079277, Press = -1.09488258719001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22796.822 -22796.822 -22942.708 -22942.708 282.22581 282.22581 60435.941 60435.941 1893.1401 1893.1401 39000 -22805.16 -22805.16 -22945.955 -22945.955 272.37833 272.37833 60504.028 60504.028 -1609.193 -1609.193 Loop time of 86.8667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.130 hours/ns, 11.512 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.688 | 86.688 | 86.688 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.14215 | 0.14215 | 0.14215 | 0.0 | 0.16 Other | | 0.01434 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475922032984, Press = -0.309789072024956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22805.16 -22805.16 -22945.955 -22945.955 272.37833 272.37833 60504.028 60504.028 -1609.193 -1609.193 40000 -22801.374 -22801.374 -22942.631 -22942.631 273.27148 273.27148 60452.591 60452.591 909.04201 909.04201 Loop time of 86.8281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.119 hours/ns, 11.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.65 | 86.65 | 86.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 0.03 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.16 Other | | 0.01425 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.509901147334, Press = -1.5810251099853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22801.374 -22801.374 -22942.631 -22942.631 273.27148 273.27148 60452.591 60452.591 909.04201 909.04201 41000 -22804.513 -22804.513 -22944.8 -22944.8 271.3937 271.3937 60496.522 60496.522 -1131.8992 -1131.8992 Loop time of 84.94 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.594 hours/ns, 11.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.763 | 84.763 | 84.763 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022016 | 0.022016 | 0.022016 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.14062 | 0.14062 | 0.14062 | 0.0 | 0.17 Other | | 0.01412 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012.0 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.55312002019, Press = -0.00784531958210475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22804.513 -22804.513 -22944.8 -22944.8 271.3937 271.3937 60496.522 60496.522 -1131.8992 -1131.8992 42000 -22806.299 -22806.299 -22945.664 -22945.664 269.61235 269.61235 60473.383 60473.383 105.98794 105.98794 Loop time of 85.405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.012 ns/day, 23.724 hours/ns, 11.709 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.228 | 85.228 | 85.228 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.14113 | 0.14113 | 0.14113 | 0.0 | 0.17 Other | | 0.0142 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.529160684838, Press = -2.06488847488015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22806.299 -22806.299 -22945.664 -22945.664 269.61235 269.61235 60473.383 60473.383 105.98794 105.98794 43000 -22803.79 -22803.79 -22944.412 -22944.412 272.04179 272.04179 60486.056 60486.056 -555.92828 -555.92828 Loop time of 80.7203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.422 hours/ns, 12.388 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.55 | 80.55 | 80.55 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02126 | 0.02126 | 0.02126 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13609 | 0.13609 | 0.13609 | 0.0 | 0.17 Other | | 0.01338 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012.0 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513308256778, Press = -0.635057448525048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22803.79 -22803.79 -22944.412 -22944.412 272.04179 272.04179 60486.056 60486.056 -555.92828 -555.92828 44000 -22804.052 -22804.052 -22944.624 -22944.624 271.946 271.946 60457.321 60457.321 525.97334 525.97334 Loop time of 79.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.087 ns/day, 22.087 hours/ns, 12.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.342 | 79.342 | 79.342 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13554 | 0.13554 | 0.13554 | 0.0 | 0.17 Other | | 0.01371 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.488398627237, Press = -1.50214670863999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22804.052 -22804.052 -22944.624 -22944.624 271.946 271.946 60457.321 60457.321 525.97334 525.97334 45000 -22805.799 -22805.799 -22946.451 -22946.451 272.10138 272.10138 60479.375 60479.375 -765.39509 -765.39509 Loop time of 81.2629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.573 hours/ns, 12.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.091 | 81.091 | 81.091 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021374 | 0.021374 | 0.021374 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 0.17 Other | | 0.01347 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.499517961777, Press = -0.245481953207285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22805.799 -22805.799 -22946.451 -22946.451 272.10138 272.10138 60479.375 60479.375 -765.39509 -765.39509 46000 -22800.108 -22800.108 -22943.298 -22943.298 277.01101 277.01101 60494.291 60494.291 -874.39464 -874.39464 Loop time of 80.7647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.435 hours/ns, 12.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.594 | 80.594 | 80.594 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021281 | 0.021281 | 0.021281 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 0.17 Other | | 0.01335 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168024.0 ave 168024 max 168024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168024 Ave neighs/atom = 42.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.506054073351, Press = -2.13504134245845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22800.108 -22800.108 -22943.298 -22943.298 277.01101 277.01101 60494.291 60494.291 -874.39464 -874.39464 47000 -22801.71 -22801.71 -22943.131 -22943.131 273.58882 273.58882 60442.979 60442.979 1556.0968 1556.0968 Loop time of 81.2826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.578 hours/ns, 12.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.112 | 81.112 | 81.112 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021187 | 0.021187 | 0.021187 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.13648 | 0.13648 | 0.13648 | 0.0 | 0.17 Other | | 0.01336 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.495274289391, Press = 0.273741660632757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22801.71 -22801.71 -22943.131 -22943.131 273.58882 273.58882 60442.979 60442.979 1556.0968 1556.0968 48000 -22805.052 -22805.052 -22945.052 -22945.052 270.84072 270.84072 60504.763 60504.763 -1910.7614 -1910.7614 Loop time of 81.4496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.625 hours/ns, 12.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.278 | 81.278 | 81.278 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.17 Other | | 0.0134 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168026.0 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.006500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.507186043303, Press = -1.23989734353315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22805.052 -22805.052 -22945.052 -22945.052 270.84072 270.84072 60504.763 60504.763 -1910.7614 -1910.7614 49000 -22801.807 -22801.807 -22942.555 -22942.555 272.28723 272.28723 60440.394 60440.394 1540.8878 1540.8878 Loop time of 82.4126 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.892 hours/ns, 12.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.24 | 82.24 | 82.24 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.17 Other | | 0.01349 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.538727606736, Press = -0.756415581611527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22801.807 -22801.807 -22942.555 -22942.555 272.28723 272.28723 60440.394 60440.394 1540.8878 1540.8878 50000 -22806.374 -22806.374 -22945.015 -22945.015 268.21004 268.21004 60503.066 60503.066 -1434.2099 -1434.2099 Loop time of 81.8337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.732 hours/ns, 12.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.662 | 81.662 | 81.662 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021239 | 0.021239 | 0.021239 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.17 Other | | 0.01346 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.508574414021, Press = -0.601188191273063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22806.374 -22806.374 -22945.015 -22945.015 268.21004 268.21004 60503.066 60503.066 -1434.2099 -1434.2099 51000 -22798.224 -22798.224 -22944.347 -22944.347 282.68517 282.68517 60481.825 60481.825 -224.42818 -224.42818 Loop time of 81.0451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.513 hours/ns, 12.339 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.874 | 80.874 | 80.874 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 0.03 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.17 Other | | 0.01337 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.516178039951, Press = -1.35900514568318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22798.224 -22798.224 -22944.347 -22944.347 282.68517 282.68517 60481.825 60481.825 -224.42818 -224.42818 52000 -22803.939 -22803.939 -22944.313 -22944.313 271.56234 271.56234 60451.394 60451.394 781.95319 781.95319 Loop time of 82.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.868 hours/ns, 12.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.154 | 82.154 | 82.154 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.03 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.17 Other | | 0.01351 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.527599706212, Press = 0.350825987059515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22803.939 -22803.939 -22944.313 -22944.313 271.56234 271.56234 60451.394 60451.394 781.95319 781.95319 53000 -22806.443 -22806.443 -22948.401 -22948.401 274.62606 274.62606 60500.623 60500.623 -1768.3639 -1768.3639 Loop time of 80.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.435 hours/ns, 12.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.594 | 80.594 | 80.594 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.13634 | 0.13634 | 0.13634 | 0.0 | 0.17 Other | | 0.01338 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53219419665, Press = -1.411928545911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22806.443 -22806.443 -22948.401 -22948.401 274.62606 274.62606 60500.623 60500.623 -1768.3639 -1768.3639 54000 -22803.83 -22803.83 -22944.986 -22944.986 273.07612 273.07612 60416.774 60416.774 2434.2887 2434.2887 Loop time of 79.3476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.041 hours/ns, 12.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.178 | 79.178 | 79.178 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.13507 | 0.13507 | 0.13507 | 0.0 | 0.17 Other | | 0.01325 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004.0 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.514565745357, Press = -0.50624298715093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22803.83 -22803.83 -22944.986 -22944.986 273.07612 273.07612 60416.774 60416.774 2434.2887 2434.2887 55000 -22804.133 -22804.133 -22944.684 -22944.684 271.90575 271.90575 60493.602 60493.602 -1270.1762 -1270.1762 Loop time of 80.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.387 hours/ns, 12.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.423 | 80.423 | 80.423 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021054 | 0.021054 | 0.021054 | 0.0 | 0.03 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.17 Other | | 0.01335 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.486857705411, Press = -0.967274994615554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22804.133 -22804.133 -22944.684 -22944.684 271.90575 271.90575 60493.602 60493.602 -1270.1762 -1270.1762 56000 -22802.243 -22802.243 -22944.953 -22944.953 276.08223 276.08223 60456.514 60456.514 630.72355 630.72355 Loop time of 81.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.519 hours/ns, 12.335 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.896 | 80.896 | 80.896 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13675 | 0.13675 | 0.13675 | 0.0 | 0.17 Other | | 0.01343 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.475969478628, Press = -0.316327380786582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22802.243 -22802.243 -22944.953 -22944.953 276.08223 276.08223 60456.514 60456.514 630.72355 630.72355 57000 -22805.057 -22805.057 -22944.752 -22944.752 270.24965 270.24965 60477.324 60477.324 -436.08959 -436.08959 Loop time of 81.7224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.701 hours/ns, 12.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.551 | 81.551 | 81.551 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13682 | 0.13682 | 0.13682 | 0.0 | 0.17 Other | | 0.01346 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.490105622964, Press = -1.04076415047949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22805.057 -22805.057 -22944.752 -22944.752 270.24965 270.24965 60477.324 60477.324 -436.08959 -436.08959 58000 -22799.244 -22799.244 -22942.686 -22942.686 277.49985 277.49985 60428.645 60428.645 2104.8225 2104.8225 Loop time of 80.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.372 hours/ns, 12.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.37 | 80.37 | 80.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021192 | 0.021192 | 0.021192 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.17 Other | | 0.01335 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.510930107337, Press = -0.283763637516137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22799.244 -22799.244 -22942.686 -22942.686 277.49985 277.49985 60428.645 60428.645 2104.8225 2104.8225 59000 -22805.148 -22805.148 -22946.488 -22946.488 273.43336 273.43336 60531.579 60531.579 -2906.6908 -2906.6908 Loop time of 80.5828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.384 hours/ns, 12.410 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.412 | 80.412 | 80.412 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.13641 | 0.13641 | 0.13641 | 0.0 | 0.17 Other | | 0.01338 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.49745584667, Press = -0.584923512488884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22805.148 -22805.148 -22946.488 -22946.488 273.43336 273.43336 60531.579 60531.579 -2906.6908 -2906.6908 60000 -22804.076 -22804.076 -22946.217 -22946.217 274.98182 274.98182 60441.785 60441.785 1531.0695 1531.0695 Loop time of 79.9882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.219 hours/ns, 12.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.818 | 79.818 | 79.818 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 0.03 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.13543 | 0.13543 | 0.13543 | 0.0 | 0.17 Other | | 0.01329 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012.0 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526883830632, Press = -0.738331911739466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22804.076 -22804.076 -22946.217 -22946.217 274.98182 274.98182 60441.785 60441.785 1531.0695 1531.0695 61000 -22801.921 -22801.921 -22943.408 -22943.408 273.71533 273.71533 60485.499 60485.499 -506.84096 -506.84096 Loop time of 82.0492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.791 hours/ns, 12.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.876 | 81.876 | 81.876 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021398 | 0.021398 | 0.021398 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13767 | 0.13767 | 0.13767 | 0.0 | 0.17 Other | | 0.01357 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.522597232138, Press = -0.508322427482102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22801.921 -22801.921 -22943.408 -22943.408 273.71533 273.71533 60485.499 60485.499 -506.84096 -506.84096 62000 -22801.33 -22801.33 -22942.213 -22942.213 272.54658 272.54658 60477.154 60477.154 -250.80587 -250.80587 Loop time of 79.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.131 hours/ns, 12.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.502 | 79.502 | 79.502 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.03 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.13503 | 0.13503 | 0.13503 | 0.0 | 0.17 Other | | 0.01323 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.522780263789, Press = -0.895635521134308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22801.33 -22801.33 -22942.213 -22942.213 272.54658 272.54658 60477.154 60477.154 -250.80587 -250.80587 63000 -22805.736 -22805.736 -22944.16 -22944.16 267.79012 267.79012 60459.446 60459.446 658.67196 658.67196 Loop time of 76.5354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.260 hours/ns, 13.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.372 | 76.372 | 76.372 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020128 | 0.020128 | 0.020128 | 0.0 | 0.03 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.17 Other | | 0.01242 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.548463318728, Press = -0.0392300851085199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22805.736 -22805.736 -22944.16 -22944.16 267.79012 267.79012 60459.446 60459.446 658.67196 658.67196 64000 -22802.88 -22802.88 -22942.028 -22942.028 269.19048 269.19048 60487.987 60487.987 -858.25113 -858.25113 Loop time of 76.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.135 ns/day, 21.146 hours/ns, 13.136 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.961 | 75.961 | 75.961 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020126 | 0.020126 | 0.020126 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.17 Other | | 0.01245 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.538332541865, Press = -0.934507958717316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22802.88 -22802.88 -22942.028 -22942.028 269.19048 269.19048 60487.987 60487.987 -858.25113 -858.25113 65000 -22800.163 -22800.163 -22941.407 -22941.407 273.24639 273.24639 60450.231 60450.231 1180.3973 1180.3973 Loop time of 76.366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.213 hours/ns, 13.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.202 | 76.202 | 76.202 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02003 | 0.02003 | 0.02003 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.13109 | 0.13109 | 0.13109 | 0.0 | 0.17 Other | | 0.01243 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.544560121892, Press = -0.153665943203241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22800.163 -22800.163 -22941.407 -22941.407 273.24639 273.24639 60450.231 60450.231 1180.3973 1180.3973 66000 -22803.128 -22803.128 -22942.254 -22942.254 269.14925 269.14925 60472.251 60472.251 66.624322 66.624322 Loop time of 77.7545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.589 | 77.589 | 77.589 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020187 | 0.020187 | 0.020187 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.17 Other | | 0.01267 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537388192388, Press = -1.08704706927905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22803.128 -22803.128 -22942.254 -22942.254 269.14925 269.14925 60472.251 60472.251 66.624322 66.624322 67000 -22808.082 -22808.082 -22946.648 -22946.648 268.0661 268.0661 60449.824 60449.824 796.44723 796.44723 Loop time of 77.7336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.593 hours/ns, 12.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.568 | 77.568 | 77.568 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020285 | 0.020285 | 0.020285 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.1324 | 0.1324 | 0.1324 | 0.0 | 0.17 Other | | 0.01266 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.522547204743, Press = 0.0317668767137577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22808.082 -22808.082 -22946.648 -22946.648 268.0661 268.0661 60449.824 60449.824 796.44723 796.44723 68000 -22801.91 -22801.91 -22944.542 -22944.542 275.93217 275.93217 60503.217 60503.217 -1436.8831 -1436.8831 Loop time of 77.3197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.478 hours/ns, 12.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.155 | 77.155 | 77.155 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020229 | 0.020229 | 0.020229 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.17 Other | | 0.01256 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.486862372259, Press = -1.14949162312351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22801.91 -22801.91 -22944.542 -22944.542 275.93217 275.93217 60503.217 60503.217 -1436.8831 -1436.8831 69000 -22809.363 -22809.363 -22948.363 -22948.363 268.90565 268.90565 60451.76 60451.76 687.89167 687.89167 Loop time of 77.361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.489 hours/ns, 12.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.196 | 77.196 | 77.196 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020216 | 0.020216 | 0.020216 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.17 Other | | 0.01258 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168010.0 ave 168010 max 168010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168010 Ave neighs/atom = 42.002500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.462641816568, Press = -0.391054709322079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22809.363 -22809.363 -22948.363 -22948.363 268.90565 268.90565 60451.76 60451.76 687.89167 687.89167 70000 -22800.046 -22800.046 -22943.058 -22943.058 276.66761 276.66761 60447.898 60447.898 1215.753 1215.753 Loop time of 76.8599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.350 hours/ns, 13.011 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.696 | 76.696 | 76.696 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.13167 | 0.13167 | 0.13167 | 0.0 | 0.17 Other | | 0.01247 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.445372037914, Press = -0.665323214102706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22800.046 -22800.046 -22943.058 -22943.058 276.66761 276.66761 60447.898 60447.898 1215.753 1215.753 71000 -22806.028 -22806.028 -22947.528 -22947.528 273.74114 273.74114 60487.577 60487.577 -815.77611 -815.77611 Loop time of 78.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.791 hours/ns, 12.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.282 | 78.282 | 78.282 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020331 | 0.020331 | 0.020331 | 0.0 | 0.03 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.17 Other | | 0.01271 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.443222112058, Press = -0.892449974429257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22806.028 -22806.028 -22947.528 -22947.528 273.74114 273.74114 60487.577 60487.577 -815.77611 -815.77611 72000 -22801.684 -22801.684 -22944.611 -22944.611 276.50292 276.50292 60471.875 60471.875 -204.90145 -204.90145 Loop time of 75.4916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.970 hours/ns, 13.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.329 | 75.329 | 75.329 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020023 | 0.020023 | 0.020023 | 0.0 | 0.03 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.17 Other | | 0.01231 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.447013666772, Press = -0.673560414905335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22801.684 -22801.684 -22944.611 -22944.611 276.50292 276.50292 60471.875 60471.875 -204.90145 -204.90145 73000 -22804.469 -22804.469 -22948.159 -22948.159 277.97808 277.97808 60486.284 60486.284 -869.42322 -869.42322 Loop time of 77.622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.562 hours/ns, 12.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.457 | 77.457 | 77.457 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020255 | 0.020255 | 0.020255 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.17 Other | | 0.01266 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168018.0 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.448545415299, Press = -0.716703750233321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22804.469 -22804.469 -22948.159 -22948.159 277.97808 277.97808 60486.284 60486.284 -869.42322 -869.42322 74000 -22802.307 -22802.307 -22945.716 -22945.716 277.43521 277.43521 60460.578 60460.578 507.72869 507.72869 Loop time of 75.9738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.104 hours/ns, 13.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.811 | 75.811 | 75.811 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019978 | 0.019978 | 0.019978 | 0.0 | 0.03 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1308 | 0.1308 | 0.1308 | 0.0 | 0.17 Other | | 0.01242 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.424908517181, Press = -0.492508093825119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22802.307 -22802.307 -22945.716 -22945.716 277.43521 277.43521 60460.578 60460.578 507.72869 507.72869 75000 -22808.663 -22808.663 -22946.69 -22946.69 267.02234 267.02234 60486.32 60486.32 -1174.2807 -1174.2807 Loop time of 78.2049 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.724 hours/ns, 12.787 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.04 | 78.04 | 78.04 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.17 Other | | 0.01263 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168006.0 ave 168006 max 168006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168006 Ave neighs/atom = 42.001500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40849902414, Press = -0.955476840551105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22808.663 -22808.663 -22946.69 -22946.69 267.02234 267.02234 60486.32 60486.32 -1174.2807 -1174.2807 76000 -22804.161 -22804.161 -22944.99 -22944.99 272.44383 272.44383 60423.857 60423.857 2183.2369 2183.2369 Loop time of 77.5735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.548 hours/ns, 12.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.409 | 77.409 | 77.409 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.17 Other | | 0.01253 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168002.0 ave 168002 max 168002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168002 Ave neighs/atom = 42.000500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390761424757, Press = 0.121335018161816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22804.161 -22804.161 -22944.99 -22944.99 272.44383 272.44383 60423.857 60423.857 2183.2369 2183.2369 77000 -22802.124 -22802.124 -22945.1 -22945.1 276.59598 276.59598 60519.015 60519.015 -2271.2354 -2271.2354 Loop time of 78.9101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.919 hours/ns, 12.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.743 | 78.743 | 78.743 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02049 | 0.02049 | 0.02049 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.17 Other | | 0.01278 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168016.0 ave 168016 max 168016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168016 Ave neighs/atom = 42.004000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.404729736472, Press = -0.716014353690706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22802.124 -22802.124 -22945.1 -22945.1 276.59598 276.59598 60519.015 60519.015 -2271.2354 -2271.2354 78000 -22803.523 -22803.523 -22945.868 -22945.868 275.37664 275.37664 60453.192 60453.192 791.92744 791.92744 Loop time of 77.8288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.619 hours/ns, 12.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.664 | 77.664 | 77.664 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 0.03 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.13247 | 0.13247 | 0.13247 | 0.0 | 0.17 Other | | 0.01268 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004.0 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.404196649479, Press = -0.669842663341279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22803.523 -22803.523 -22945.868 -22945.868 275.37664 275.37664 60453.192 60453.192 791.92744 791.92744 79000 -22801.513 -22801.513 -22943.405 -22943.405 274.50024 274.50024 60485.614 60485.614 -654.29961 -654.29961 Loop time of 78.7549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.876 hours/ns, 12.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.588 | 78.588 | 78.588 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.13336 | 0.13336 | 0.13336 | 0.0 | 0.17 Other | | 0.01273 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004.0 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394486078181, Press = -0.611815946674002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22801.513 -22801.513 -22943.405 -22943.405 274.50024 274.50024 60485.614 60485.614 -654.29961 -654.29961 80000 -22805.469 -22805.469 -22946.395 -22946.395 272.63076 272.63076 60451.133 60451.133 969.34361 969.34361 Loop time of 77.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.456 hours/ns, 12.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.079 | 77.079 | 77.079 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.13158 | 0.13158 | 0.13158 | 0.0 | 0.17 Other | | 0.0125 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.377065357733, Press = -0.717814653803983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22805.469 -22805.469 -22946.395 -22946.395 272.63076 272.63076 60451.133 60451.133 969.34361 969.34361 81000 -22802.129 -22802.129 -22944.119 -22944.119 274.69118 274.69118 60508.144 60508.144 -1911.7358 -1911.7358 Loop time of 76.739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.316 hours/ns, 13.031 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.575 | 76.575 | 76.575 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020039 | 0.020039 | 0.020039 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13122 | 0.13122 | 0.13122 | 0.0 | 0.17 Other | | 0.01243 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168022.0 ave 168022 max 168022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168022 Ave neighs/atom = 42.005500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.365762881811, Press = 0.0215927237057158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22802.129 -22802.129 -22944.119 -22944.119 274.69118 274.69118 60508.144 60508.144 -1911.7358 -1911.7358 82000 -22807.545 -22807.545 -22945.542 -22945.542 266.96442 266.96442 60478.736 60478.736 -571.11837 -571.11837 Loop time of 76.9308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.370 hours/ns, 12.999 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.766 | 76.766 | 76.766 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.17 Other | | 0.01252 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.340168543096, Press = -0.384716820009994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22807.545 -22807.545 -22945.542 -22945.542 266.96442 266.96442 60478.736 60478.736 -571.11837 -571.11837 83000 -22805.785 -22805.785 -22944.668 -22944.668 268.67892 268.67892 60464.64 60464.64 349.4593 349.4593 Loop time of 76.4974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.249 hours/ns, 13.072 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.334 | 76.334 | 76.334 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02002 | 0.02002 | 0.02002 | 0.0 | 0.03 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.13106 | 0.13106 | 0.13106 | 0.0 | 0.17 Other | | 0.01233 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168004.0 ave 168004 max 168004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168004 Ave neighs/atom = 42.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.341121118096, Press = -0.495526919756893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22805.785 -22805.785 -22944.668 -22944.668 268.67892 268.67892 60464.64 60464.64 349.4593 349.4593 84000 -22801.624 -22801.624 -22944.84 -22944.84 277.05919 277.05919 60434.316 60434.316 1477.7515 1477.7515 Loop time of 78.0478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.680 hours/ns, 12.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.882 | 77.882 | 77.882 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020343 | 0.020343 | 0.020343 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.13312 | 0.13312 | 0.13312 | 0.0 | 0.17 Other | | 0.01274 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168008.0 ave 168008 max 168008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168008 Ave neighs/atom = 42.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355529914636, Press = -0.66676499035195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22801.624 -22801.624 -22944.84 -22944.84 277.05919 277.05919 60434.316 60434.316 1477.7515 1477.7515 85000 -22804.506 -22804.506 -22945.661 -22945.661 273.07476 273.07476 60483.119 60483.119 -748.45694 -748.45694 Loop time of 77.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.534 hours/ns, 12.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.356 | 77.356 | 77.356 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.17 Other | | 0.01264 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168012.0 ave 168012 max 168012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168012 Ave neighs/atom = 42.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.354229267656, Press = -0.334524707943336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22804.506 -22804.506 -22945.661 -22945.661 273.07476 273.07476 60483.119 60483.119 -748.45694 -748.45694 86000 -22803.036 -22803.036 -22944.207 -22944.207 273.10509 273.10509 60484.597 60484.597 -612.94917 -612.94917 Loop time of 77.2204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.450 hours/ns, 12.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.056 | 77.056 | 77.056 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 0.03 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.1317 | 0.1317 | 0.1317 | 0.0 | 0.17 Other | | 0.01247 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168014.0 ave 168014 max 168014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168014 Ave neighs/atom = 42.003500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.354036675895, Press = -0.806071179740382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22803.036 -22803.036 -22944.207 -22944.207 273.10509 273.10509 60484.597 60484.597 -612.94917 -612.94917 87000 -22803.914 -22803.914 -22945.251 -22945.251 273.42553 273.42553 60429.334 60429.334 1945.1182 1945.1182 Loop time of 76.5614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.267 hours/ns, 13.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.398 | 76.398 | 76.398 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.17 Other | | 0.01242 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168020.0 ave 168020 max 168020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168020 Ave neighs/atom = 42.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${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