# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.430497780442239*${_u_distance} variable latticeconst_converted equal 5.430497780442239*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43049778044224 Lattice spacing in x,y,z = 5.4305 5.4305 5.4305 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.305 54.305 54.305) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000828028 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 # specify which KIM Model to use pair_style kim EDIP_JustoBazantKaxiras_1998_Si__MO_958932894036_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Si mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160147.042056231 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160147.042056231/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160147.042056231/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160147.042056231/(1*1*${_u_distance}) variable V0_metal equal 160147.042056231/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160147.042056231*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160147.042056231 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.12138 ghost atom cutoff = 5.12138 binsize = 2.56069, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.12138 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36875.848 -36875.848 -37199.631 -37199.631 313.15 313.15 160147.04 160147.04 2159.4899 2159.4899 1000 -36519.521 -36519.521 -36854.54 -36854.54 324.01816 324.01816 160276.68 160276.68 731.57075 731.57075 Loop time of 19.3336 on 1 procs for 1000 steps with 8000 atoms Performance: 4.469 ns/day, 5.370 hours/ns, 51.724 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.395 | 18.395 | 18.395 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064632 | 0.064632 | 0.064632 | 0.0 | 0.33 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.73767 | 0.73767 | 0.73767 | 0.0 | 3.82 Other | | 0.1361 | | | 0.70 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36519.521 -36519.521 -36854.54 -36854.54 324.01816 324.01816 160276.68 160276.68 731.57075 731.57075 2000 -36553.528 -36553.528 -36874.199 -36874.199 310.14112 310.14112 160271.35 160271.35 754.92899 754.92899 Loop time of 20.6589 on 1 procs for 1000 steps with 8000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.405 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12471 | 0.12471 | 0.12471 | 0.0 | 0.60 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.89754 | 0.89754 | 0.89754 | 0.0 | 4.34 Other | | 0.09634 | | | 0.47 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36553.528 -36553.528 -36874.199 -36874.199 310.14112 310.14112 160271.35 160271.35 754.92899 754.92899 3000 -36534.966 -36534.966 -36871.039 -36871.039 325.03733 325.03733 160260.04 160260.04 729.66541 729.66541 Loop time of 21.5284 on 1 procs for 1000 steps with 8000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.450 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.226 | 20.226 | 20.226 | 0.0 | 93.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18508 | 0.18508 | 0.18508 | 0.0 | 0.86 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0406 | 1.0406 | 1.0406 | 0.0 | 4.83 Other | | 0.07634 | | | 0.35 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36534.966 -36534.966 -36871.039 -36871.039 325.03733 325.03733 160260.04 160260.04 729.66541 729.66541 4000 -36545.897 -36545.897 -36865.62 -36865.62 309.224 309.224 160299.68 160299.68 535.07386 535.07386 Loop time of 20.8151 on 1 procs for 1000 steps with 8000 atoms Performance: 4.151 ns/day, 5.782 hours/ns, 48.042 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.749 | 19.749 | 19.749 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.49 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.78343 | 0.78343 | 0.78343 | 0.0 | 3.76 Other | | 0.1799 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36545.897 -36545.897 -36865.62 -36865.62 309.224 309.224 160299.68 160299.68 535.07386 535.07386 5000 -36542.588 -36542.588 -36872.858 -36872.858 319.42499 319.42499 160317.37 160317.37 536.85452 536.85452 Loop time of 20.236 on 1 procs for 1000 steps with 8000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.417 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.205 | 19.205 | 19.205 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064387 | 0.064387 | 0.064387 | 0.0 | 0.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.91126 | 0.91126 | 0.91126 | 0.0 | 4.50 Other | | 0.05567 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.748641908513, Press = -133.504718055148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36542.588 -36542.588 -36872.858 -36872.858 319.42499 319.42499 160317.37 160317.37 536.85452 536.85452 6000 -36540.217 -36540.217 -36867.407 -36867.407 316.44569 316.44569 160338.15 160338.15 309.35649 309.35649 Loop time of 20.6727 on 1 procs for 1000 steps with 8000 atoms Performance: 4.179 ns/day, 5.742 hours/ns, 48.373 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10432 | 0.10432 | 0.10432 | 0.0 | 0.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53344 | 0.53344 | 0.53344 | 0.0 | 2.58 Other | | 0.09625 | | | 0.47 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.667521378786, Press = -11.0133471250671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36540.217 -36540.217 -36867.407 -36867.407 316.44569 316.44569 160338.15 160338.15 309.35649 309.35649 7000 -36546.823 -36546.823 -36876.746 -36876.746 319.0894 319.0894 160315.93 160315.93 514.83765 514.83765 Loop time of 20.7149 on 1 procs for 1000 steps with 8000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.274 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.665 | 19.665 | 19.665 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064062 | 0.064062 | 0.064062 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.86954 | 0.86954 | 0.86954 | 0.0 | 4.20 Other | | 0.1161 | | | 0.56 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099026362777, Press = -5.88109002231597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36546.823 -36546.823 -36876.746 -36876.746 319.0894 319.0894 160315.93 160315.93 514.83765 514.83765 8000 -36538.499 -36538.499 -36863.091 -36863.091 313.9337 313.9337 160260.17 160260.17 826.2353 826.2353 Loop time of 20.7707 on 1 procs for 1000 steps with 8000 atoms Performance: 4.160 ns/day, 5.770 hours/ns, 48.145 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.995 | 19.995 | 19.995 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063887 | 0.063887 | 0.063887 | 0.0 | 0.31 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.61572 | 0.61572 | 0.61572 | 0.0 | 2.96 Other | | 0.09581 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.016975093408, Press = -5.90535161419069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36538.499 -36538.499 -36863.091 -36863.091 313.9337 313.9337 160260.17 160260.17 826.2353 826.2353 9000 -36547.217 -36547.217 -36874.99 -36874.99 317.01007 317.01007 160227.43 160227.43 1041.1224 1041.1224 Loop time of 21.1357 on 1 procs for 1000 steps with 8000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.313 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.306 | 20.306 | 20.306 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.64 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.62234 | 0.62234 | 0.62234 | 0.0 | 2.94 Other | | 0.07259 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.06531376207, Press = -5.42214345193906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36547.217 -36547.217 -36874.99 -36874.99 317.01007 317.01007 160227.43 160227.43 1041.1224 1041.1224 10000 -36539.631 -36539.631 -36863.519 -36863.519 313.25256 313.25256 160285.74 160285.74 667.17934 667.17934 Loop time of 21.0556 on 1 procs for 1000 steps with 8000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.493 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.198 | 20.198 | 20.198 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065146 | 0.065146 | 0.065146 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.73617 | 0.73617 | 0.73617 | 0.0 | 3.50 Other | | 0.05625 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.109811963202, Press = -3.59163816624226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36539.631 -36539.631 -36863.519 -36863.519 313.25256 313.25256 160285.74 160285.74 667.17934 667.17934 11000 -36547.983 -36547.983 -36872.516 -36872.516 313.87626 313.87626 160326.57 160326.57 409.72126 409.72126 Loop time of 21.1501 on 1 procs for 1000 steps with 8000 atoms Performance: 4.085 ns/day, 5.875 hours/ns, 47.281 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 95.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.82507 | 0.82507 | 0.82507 | 0.0 | 3.90 Other | | 0.0761 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979010058349, Press = -2.36914979745814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36547.983 -36547.983 -36872.516 -36872.516 313.87626 313.87626 160326.57 160326.57 409.72126 409.72126 12000 -36543.417 -36543.417 -36868.082 -36868.082 314.00392 314.00392 160335.57 160335.57 370.14723 370.14723 Loop time of 20.0065 on 1 procs for 1000 steps with 8000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.984 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10379 | 0.10379 | 0.10379 | 0.0 | 0.52 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.60714 | 0.60714 | 0.60714 | 0.0 | 3.03 Other | | 0.07616 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929695450604, Press = -2.33280259815034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36543.417 -36543.417 -36868.082 -36868.082 314.00392 314.00392 160335.57 160335.57 370.14723 370.14723 13000 -36544.454 -36544.454 -36867.375 -36867.375 312.31725 312.31725 160349.25 160349.25 283.55033 283.55033 Loop time of 18.3076 on 1 procs for 1000 steps with 8000 atoms Performance: 4.719 ns/day, 5.085 hours/ns, 54.622 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16478 | 0.16478 | 0.16478 | 0.0 | 0.90 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63538 | 0.63538 | 0.63538 | 0.0 | 3.47 Other | | 0.05619 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769879778318, Press = -2.42041481610084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36544.454 -36544.454 -36867.375 -36867.375 312.31725 312.31725 160349.25 160349.25 283.55033 283.55033 14000 -36548.585 -36548.585 -36868.751 -36868.751 309.65327 309.65327 160317.88 160317.88 400.21649 400.21649 Loop time of 19.4911 on 1 procs for 1000 steps with 8000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.305 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.427 | 18.427 | 18.427 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18141 | 0.18141 | 0.18141 | 0.0 | 0.93 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7662 | 0.7662 | 0.7662 | 0.0 | 3.93 Other | | 0.1162 | | | 0.60 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740533335982, Press = -2.51084620346386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36548.585 -36548.585 -36868.751 -36868.751 309.65327 309.65327 160317.88 160317.88 400.21649 400.21649 15000 -36538.977 -36538.977 -36863.044 -36863.044 313.42558 313.42558 160294.59 160294.59 620.95361 620.95361 Loop time of 18.7461 on 1 procs for 1000 steps with 8000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.344 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.859 | 17.859 | 17.859 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084602 | 0.084602 | 0.084602 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.74627 | 0.74627 | 0.74627 | 0.0 | 3.98 Other | | 0.05583 | | | 0.30 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717501201085, Press = -3.36969197279928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36538.977 -36538.977 -36863.044 -36863.044 313.42558 313.42558 160294.59 160294.59 620.95361 620.95361 16000 -36545.493 -36545.493 -36872.841 -36872.841 316.59892 316.59892 160321.97 160321.97 472.11119 472.11119 Loop time of 19.7601 on 1 procs for 1000 steps with 8000 atoms Performance: 4.372 ns/day, 5.489 hours/ns, 50.607 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.845 | 18.845 | 18.845 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044701 | 0.044701 | 0.044701 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.81217 | 0.81217 | 0.81217 | 0.0 | 4.11 Other | | 0.05833 | | | 0.30 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.697641930567, Press = -2.53206627749455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36545.493 -36545.493 -36872.841 -36872.841 316.59892 316.59892 160321.97 160321.97 472.11119 472.11119 17000 -36536.214 -36536.214 -36864.673 -36864.673 317.67293 317.67293 160368.56 160368.56 158.83383 158.83383 Loop time of 18.1848 on 1 procs for 1000 steps with 8000 atoms Performance: 4.751 ns/day, 5.051 hours/ns, 54.991 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 0.63 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.76597 | 0.76597 | 0.76597 | 0.0 | 4.21 Other | | 0.0762 | | | 0.42 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751916696804, Press = -1.4027996122891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36536.214 -36536.214 -36864.673 -36864.673 317.67293 317.67293 160368.56 160368.56 158.83383 158.83383 18000 -36541.519 -36541.519 -36869.236 -36869.236 316.9561 316.9561 160379.25 160379.25 71.175603 71.175603 Loop time of 18.0531 on 1 procs for 1000 steps with 8000 atoms Performance: 4.786 ns/day, 5.015 hours/ns, 55.392 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.097 | 17.097 | 17.097 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065174 | 0.065174 | 0.065174 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.81428 | 0.81428 | 0.81428 | 0.0 | 4.51 Other | | 0.07698 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752855820033, Press = -1.14028578439994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36541.519 -36541.519 -36869.236 -36869.236 316.9561 316.9561 160379.25 160379.25 71.175603 71.175603 19000 -36548.487 -36548.487 -36870.288 -36870.288 311.23373 311.23373 160378.62 160378.62 21.512153 21.512153 Loop time of 18.0855 on 1 procs for 1000 steps with 8000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.293 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046082 | 0.046082 | 0.046082 | 0.0 | 0.25 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.52948 | 0.52948 | 0.52948 | 0.0 | 2.93 Other | | 0.1173 | | | 0.65 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.726134568382, Press = -1.28196217842363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36548.487 -36548.487 -36870.288 -36870.288 311.23373 311.23373 160378.62 160378.62 21.512153 21.512153 20000 -36540.061 -36540.061 -36865.35 -36865.35 314.60789 314.60789 160366.48 160366.48 168.56635 168.56635 Loop time of 17.9233 on 1 procs for 1000 steps with 8000 atoms Performance: 4.821 ns/day, 4.979 hours/ns, 55.793 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.081 | 17.081 | 17.081 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.59 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.65931 | 0.65931 | 0.65931 | 0.0 | 3.68 Other | | 0.07691 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708655556999, Press = -1.89628648031469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36540.061 -36540.061 -36865.35 -36865.35 314.60789 314.60789 160366.48 160366.48 168.56635 168.56635 21000 -36548.061 -36548.061 -36869.864 -36869.864 311.23592 311.23592 160396.08 160396.08 -81.619616 -81.619616 Loop time of 18.1559 on 1 procs for 1000 steps with 8000 atoms Performance: 4.759 ns/day, 5.043 hours/ns, 55.078 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.339 | 17.339 | 17.339 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085183 | 0.085183 | 0.085183 | 0.0 | 0.47 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.65505 | 0.65505 | 0.65505 | 0.0 | 3.61 Other | | 0.07702 | | | 0.42 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662028638562, Press = -2.11775596569162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36548.061 -36548.061 -36869.864 -36869.864 311.23592 311.23592 160396.08 160396.08 -81.619616 -81.619616 22000 -36545.995 -36545.995 -36869.444 -36869.444 312.82818 312.82818 160385.76 160385.76 -46.393418 -46.393418 Loop time of 18.0445 on 1 procs for 1000 steps with 8000 atoms Performance: 4.788 ns/day, 5.012 hours/ns, 55.418 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.156 | 17.156 | 17.156 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.81 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.6846 | 0.6846 | 0.6846 | 0.0 | 3.79 Other | | 0.05758 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70080504221, Press = -1.85135226981977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36545.995 -36545.995 -36869.444 -36869.444 312.82818 312.82818 160385.76 160385.76 -46.393418 -46.393418 23000 -36543.327 -36543.327 -36867.407 -36867.407 313.43823 313.43823 160377.24 160377.24 4.9581364 4.9581364 Loop time of 17.9236 on 1 procs for 1000 steps with 8000 atoms Performance: 4.820 ns/day, 4.979 hours/ns, 55.792 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.213 | 17.213 | 17.213 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066289 | 0.066289 | 0.066289 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56707 | 0.56707 | 0.56707 | 0.0 | 3.16 Other | | 0.07727 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.705732331201, Press = -1.11227572618274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.235 | 4.235 | 4.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36543.327 -36543.327 -36867.407 -36867.407 313.43823 313.43823 160377.24 160377.24 4.9581364 4.9581364 24000 -36547.369 -36547.369 -36867.6 -36867.6 309.71544 309.71544 160384.88 160384.88 -60.743901 -60.743901 Loop time of 17.8134 on 1 procs for 1000 steps with 8000 atoms Performance: 4.850 ns/day, 4.948 hours/ns, 56.137 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.134 | 17.134 | 17.134 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084591 | 0.084591 | 0.084591 | 0.0 | 0.47 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.53909 | 0.53909 | 0.53909 | 0.0 | 3.03 Other | | 0.05591 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.632833819641, Press = -0.910514187606311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36547.369 -36547.369 -36867.6 -36867.6 309.71544 309.71544 160384.88 160384.88 -60.743901 -60.743901 25000 -36544.607 -36544.607 -36865.72 -36865.72 310.56811 310.56811 160389.39 160389.39 -82.586694 -82.586694 Loop time of 15.991 on 1 procs for 1000 steps with 8000 atoms Performance: 5.403 ns/day, 4.442 hours/ns, 62.535 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.339 | 15.339 | 15.339 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044208 | 0.044208 | 0.044208 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.55243 | 0.55243 | 0.55243 | 0.0 | 3.45 Other | | 0.05574 | | | 0.35 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.631196384088, Press = -0.715495518602948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36544.607 -36544.607 -36865.72 -36865.72 310.56811 310.56811 160389.39 160389.39 -82.586694 -82.586694 26000 -36542.009 -36542.009 -36866.337 -36866.337 313.67864 313.67864 160372.13 160372.13 74.882776 74.882776 Loop time of 17.0255 on 1 procs for 1000 steps with 8000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.735 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065389 | 0.065389 | 0.065389 | 0.0 | 0.38 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.51076 | 0.51076 | 0.51076 | 0.0 | 3.00 Other | | 0.09725 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.605567008044, Press = -0.56925382463815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36542.009 -36542.009 -36866.337 -36866.337 313.67864 313.67864 160372.13 160372.13 74.882776 74.882776 27000 -36549.784 -36549.784 -36872.199 -36872.199 311.82769 311.82769 160372.9 160372.9 107.55724 107.55724 Loop time of 17.3478 on 1 procs for 1000 steps with 8000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.644 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.583 | 16.583 | 16.583 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.60329 | 0.60329 | 0.60329 | 0.0 | 3.48 Other | | 0.0565 | | | 0.33 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.59706335882, Press = -0.516800612868999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36549.784 -36549.784 -36872.199 -36872.199 311.82769 311.82769 160372.9 160372.9 107.55724 107.55724 28000 -36542.264 -36542.264 -36865.341 -36865.341 312.46744 312.46744 160331.62 160331.62 348.01363 348.01363 Loop time of 17.2054 on 1 procs for 1000 steps with 8000 atoms Performance: 5.022 ns/day, 4.779 hours/ns, 58.121 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.329 | 16.329 | 16.329 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065298 | 0.065298 | 0.065298 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.71414 | 0.71414 | 0.71414 | 0.0 | 4.15 Other | | 0.09735 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.57229015637, Press = -0.552407083329016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36542.264 -36542.264 -36865.341 -36865.341 312.46744 312.46744 160331.62 160331.62 348.01363 348.01363 29000 -36548.879 -36548.879 -36872.098 -36872.098 312.60531 312.60531 160296.26 160296.26 550.43025 550.43025 Loop time of 17.7942 on 1 procs for 1000 steps with 8000 atoms Performance: 4.856 ns/day, 4.943 hours/ns, 56.198 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.074 | 17.074 | 17.074 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085508 | 0.085508 | 0.085508 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.59837 | 0.59837 | 0.59837 | 0.0 | 3.36 Other | | 0.03652 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.566956012809, Press = -0.646116849450668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36548.879 -36548.879 -36872.098 -36872.098 312.60531 312.60531 160296.26 160296.26 550.43025 550.43025 30000 -36545.639 -36545.639 -36864.006 -36864.006 307.9123 307.9123 160248.66 160248.66 768.79126 768.79126 Loop time of 17.7228 on 1 procs for 1000 steps with 8000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.425 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.836 | 16.836 | 16.836 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084399 | 0.084399 | 0.084399 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.74603 | 0.74603 | 0.74603 | 0.0 | 4.21 Other | | 0.05621 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.608515512378, Press = -0.791206178785309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36545.639 -36545.639 -36864.006 -36864.006 307.9123 307.9123 160248.66 160248.66 768.79126 768.79126 31000 -36533.952 -36533.952 -36860.565 -36860.565 315.88744 315.88744 160234.02 160234.02 1000.2698 1000.2698 Loop time of 17.9448 on 1 procs for 1000 steps with 8000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.726 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.112 | 17.112 | 17.112 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083099 | 0.083099 | 0.083099 | 0.0 | 0.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.69478 | 0.69478 | 0.69478 | 0.0 | 3.87 Other | | 0.05513 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.652352028844, Press = -0.785669811654748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36533.952 -36533.952 -36860.565 -36860.565 315.88744 315.88744 160234.02 160234.02 1000.2698 1000.2698 32000 -36545.286 -36545.286 -36869.501 -36869.501 313.5685 313.5685 160290.54 160290.54 612.57776 612.57776 Loop time of 16.0374 on 1 procs for 1000 steps with 8000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.354 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.293 | 15.293 | 15.293 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086156 | 0.086156 | 0.086156 | 0.0 | 0.54 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53107 | 0.53107 | 0.53107 | 0.0 | 3.31 Other | | 0.1274 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.712120709368, Press = -0.800446960779028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36545.286 -36545.286 -36869.501 -36869.501 313.5685 313.5685 160290.54 160290.54 612.57776 612.57776 33000 -36533.525 -36533.525 -36862.587 -36862.587 318.25624 318.25624 160333.61 160333.61 369.0262 369.0262 Loop time of 17.0192 on 1 procs for 1000 steps with 8000 atoms Performance: 5.077 ns/day, 4.728 hours/ns, 58.757 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.288 | 16.288 | 16.288 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045139 | 0.045139 | 0.045139 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60963 | 0.60963 | 0.60963 | 0.0 | 3.58 Other | | 0.07654 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765242122835, Press = -0.565915924162756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36533.525 -36533.525 -36862.587 -36862.587 318.25624 318.25624 160333.61 160333.61 369.0262 369.0262 34000 -36545.826 -36545.826 -36869.003 -36869.003 312.56509 312.56509 160335.14 160335.14 329.26503 329.26503 Loop time of 18.094 on 1 procs for 1000 steps with 8000 atoms Performance: 4.775 ns/day, 5.026 hours/ns, 55.267 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.518 | 17.518 | 17.518 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064126 | 0.064126 | 0.064126 | 0.0 | 0.35 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47654 | 0.47654 | 0.47654 | 0.0 | 2.63 Other | | 0.03581 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821656191946, Press = -0.618139387219287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36545.826 -36545.826 -36869.003 -36869.003 312.56509 312.56509 160335.14 160335.14 329.26503 329.26503 35000 -36541.294 -36541.294 -36864.789 -36864.789 312.87247 312.87247 160314.11 160314.11 508.03642 508.03642 Loop time of 17.5733 on 1 procs for 1000 steps with 8000 atoms Performance: 4.917 ns/day, 4.881 hours/ns, 56.905 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.666 | 16.666 | 16.666 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18413 | 0.18413 | 0.18413 | 0.0 | 1.05 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.6665 | 0.6665 | 0.6665 | 0.0 | 3.79 Other | | 0.05646 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857670202595, Press = -0.559033735913966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36541.294 -36541.294 -36864.789 -36864.789 312.87247 312.87247 160314.11 160314.11 508.03642 508.03642 36000 -36546.157 -36546.157 -36867.739 -36867.739 311.02183 311.02183 160284.54 160284.54 635.49112 635.49112 Loop time of 17.185 on 1 procs for 1000 steps with 8000 atoms Performance: 5.028 ns/day, 4.774 hours/ns, 58.190 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.553 | 16.553 | 16.553 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045143 | 0.045143 | 0.045143 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.55008 | 0.55008 | 0.55008 | 0.0 | 3.20 Other | | 0.03702 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849372446116, Press = -0.613742338140654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36546.157 -36546.157 -36867.739 -36867.739 311.02183 311.02183 160284.54 160284.54 635.49112 635.49112 37000 -36542.423 -36542.423 -36870.087 -36870.087 316.90455 316.90455 160212.7 160212.7 1165.9926 1165.9926 Loop time of 16.953 on 1 procs for 1000 steps with 8000 atoms Performance: 5.096 ns/day, 4.709 hours/ns, 58.986 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.285 | 16.285 | 16.285 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04671 | 0.04671 | 0.04671 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54419 | 0.54419 | 0.54419 | 0.0 | 3.21 Other | | 0.07722 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866031739062, Press = -0.746381488959366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36542.423 -36542.423 -36870.087 -36870.087 316.90455 316.90455 160212.7 160212.7 1165.9926 1165.9926 38000 -36544.764 -36544.764 -36871.86 -36871.86 316.35529 316.35529 160171.03 160171.03 1439.5853 1439.5853 Loop time of 15.9108 on 1 procs for 1000 steps with 8000 atoms Performance: 5.430 ns/day, 4.420 hours/ns, 62.850 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.66 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.59889 | 0.59889 | 0.59889 | 0.0 | 3.76 Other | | 0.09588 | | | 0.60 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881583733917, Press = -0.933996961017654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36544.764 -36544.764 -36871.86 -36871.86 316.35529 316.35529 160171.03 160171.03 1439.5853 1439.5853 39000 -36547.711 -36547.711 -36870.072 -36870.072 311.77626 311.77626 160307.17 160307.17 545.73424 545.73424 Loop time of 16.8543 on 1 procs for 1000 steps with 8000 atoms Performance: 5.126 ns/day, 4.682 hours/ns, 59.332 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.156 | 16.156 | 16.156 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084286 | 0.084286 | 0.084286 | 0.0 | 0.50 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.53753 | 0.53753 | 0.53753 | 0.0 | 3.19 Other | | 0.07617 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882446548668, Press = -0.528426883171723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36547.711 -36547.711 -36870.072 -36870.072 311.77626 311.77626 160307.17 160307.17 545.73424 545.73424 40000 -36542.08 -36542.08 -36864.845 -36864.845 312.16668 312.16668 160342.35 160342.35 283.65405 283.65405 Loop time of 17.8743 on 1 procs for 1000 steps with 8000 atoms Performance: 4.834 ns/day, 4.965 hours/ns, 55.946 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.114 | 17.114 | 17.114 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065174 | 0.065174 | 0.065174 | 0.0 | 0.36 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6582 | 0.6582 | 0.6582 | 0.0 | 3.68 Other | | 0.03666 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877152582462, Press = -0.50406747945132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36542.08 -36542.08 -36864.845 -36864.845 312.16668 312.16668 160342.35 160342.35 283.65405 283.65405 41000 -36545.239 -36545.239 -36869.802 -36869.802 313.90552 313.90552 160370.65 160370.65 117.4014 117.4014 Loop time of 17.3318 on 1 procs for 1000 steps with 8000 atoms Performance: 4.985 ns/day, 4.814 hours/ns, 57.697 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.73 | 16.73 | 16.73 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063259 | 0.063259 | 0.063259 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50352 | 0.50352 | 0.50352 | 0.0 | 2.91 Other | | 0.03495 | | | 0.20 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837963111251, Press = -0.502323886629174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36545.239 -36545.239 -36869.802 -36869.802 313.90552 313.90552 160370.65 160370.65 117.4014 117.4014 42000 -36544.595 -36544.595 -36861.579 -36861.579 306.57481 306.57481 160340.55 160340.55 263.72901 263.72901 Loop time of 17.9989 on 1 procs for 1000 steps with 8000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.559 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.304 | 17.304 | 17.304 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08387 | 0.08387 | 0.08387 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.5562 | 0.5562 | 0.5562 | 0.0 | 3.09 Other | | 0.05508 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827164307451, Press = -0.686790955419555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36544.595 -36544.595 -36861.579 -36861.579 306.57481 306.57481 160340.55 160340.55 263.72901 263.72901 43000 -36542.536 -36542.536 -36870.128 -36870.128 316.83487 316.83487 160289.35 160289.35 702.36151 702.36151 Loop time of 17.2365 on 1 procs for 1000 steps with 8000 atoms Performance: 5.013 ns/day, 4.788 hours/ns, 58.017 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.268 | 16.268 | 16.268 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084755 | 0.084755 | 0.084755 | 0.0 | 0.49 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.82694 | 0.82694 | 0.82694 | 0.0 | 4.80 Other | | 0.0566 | | | 0.33 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82994006645, Press = -1.08450240816265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36542.536 -36542.536 -36870.128 -36870.128 316.83487 316.83487 160289.35 160289.35 702.36151 702.36151 44000 -36542.672 -36542.672 -36865.807 -36865.807 312.52433 312.52433 160337.42 160337.42 334.61124 334.61124 Loop time of 17.1606 on 1 procs for 1000 steps with 8000 atoms Performance: 5.035 ns/day, 4.767 hours/ns, 58.273 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.208 | 16.208 | 16.208 | 0.0 | 94.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.63 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.72644 | 0.72644 | 0.72644 | 0.0 | 4.23 Other | | 0.119 | | | 0.69 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873152778188, Press = -0.82810371480558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36542.672 -36542.672 -36865.807 -36865.807 312.52433 312.52433 160337.42 160337.42 334.61124 334.61124 45000 -36540.198 -36540.198 -36864.669 -36864.669 313.81639 313.81639 160379.96 160379.96 127.64003 127.64003 Loop time of 14.693 on 1 procs for 1000 steps with 8000 atoms Performance: 5.880 ns/day, 4.081 hours/ns, 68.060 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.868 | 13.868 | 13.868 | 0.0 | 94.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095804 | 0.095804 | 0.095804 | 0.0 | 0.65 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.61214 | 0.61214 | 0.61214 | 0.0 | 4.17 Other | | 0.1174 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876872045831, Press = -0.525240297016193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36540.198 -36540.198 -36864.669 -36864.669 313.81639 313.81639 160379.96 160379.96 127.64003 127.64003 46000 -36545.503 -36545.503 -36868.483 -36868.483 312.37454 312.37454 160377.97 160377.97 101.20944 101.20944 Loop time of 16.8374 on 1 procs for 1000 steps with 8000 atoms Performance: 5.131 ns/day, 4.677 hours/ns, 59.392 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.64 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.72599 | 0.72599 | 0.72599 | 0.0 | 4.31 Other | | 0.0987 | | | 0.59 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847950285694, Press = -0.509495157235796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36545.503 -36545.503 -36868.483 -36868.483 312.37454 312.37454 160377.97 160377.97 101.20944 101.20944 47000 -36546.513 -36546.513 -36869.968 -36869.968 312.83349 312.83349 160374.03 160374.03 76.296565 76.296565 Loop time of 15.8383 on 1 procs for 1000 steps with 8000 atoms Performance: 5.455 ns/day, 4.400 hours/ns, 63.138 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.096 | 15.096 | 15.096 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046192 | 0.046192 | 0.046192 | 0.0 | 0.29 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.63858 | 0.63858 | 0.63858 | 0.0 | 4.03 Other | | 0.05717 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840661835412, Press = -0.680562159947395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36546.513 -36546.513 -36869.968 -36869.968 312.83349 312.83349 160374.03 160374.03 76.296565 76.296565 48000 -36542.902 -36542.902 -36871.78 -36871.78 318.07949 318.07949 160379.79 160379.79 96.416822 96.416822 Loop time of 16.8421 on 1 procs for 1000 steps with 8000 atoms Performance: 5.130 ns/day, 4.678 hours/ns, 59.375 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.177 | 16.177 | 16.177 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086252 | 0.086252 | 0.086252 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48098 | 0.48098 | 0.48098 | 0.0 | 2.86 Other | | 0.09808 | | | 0.58 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819997226225, Press = -0.877878840660131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36542.902 -36542.902 -36871.78 -36871.78 318.07949 318.07949 160379.79 160379.79 96.416822 96.416822 49000 -36538.458 -36538.458 -36861.49 -36861.49 312.42463 312.42463 160385.6 160385.6 41.555189 41.555189 Loop time of 16.2187 on 1 procs for 1000 steps with 8000 atoms Performance: 5.327 ns/day, 4.505 hours/ns, 61.657 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.524 | 15.524 | 15.524 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095931 | 0.095931 | 0.095931 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52149 | 0.52149 | 0.52149 | 0.0 | 3.22 Other | | 0.07755 | | | 0.48 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830446756023, Press = -0.823503622452924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36538.458 -36538.458 -36861.49 -36861.49 312.42463 312.42463 160385.6 160385.6 41.555189 41.555189 50000 -36545.959 -36545.959 -36867.998 -36867.998 311.46414 311.46414 160395.05 160395.05 7.5306465 7.5306465 Loop time of 17.3321 on 1 procs for 1000 steps with 8000 atoms Performance: 4.985 ns/day, 4.814 hours/ns, 57.696 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.662 | 16.662 | 16.662 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.62 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52716 | 0.52716 | 0.52716 | 0.0 | 3.04 Other | | 0.03616 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834662294477, Press = -0.464967745426098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36545.959 -36545.959 -36867.998 -36867.998 311.46414 311.46414 160395.05 160395.05 7.5306465 7.5306465 51000 -36546.449 -36546.449 -36865.374 -36865.374 308.45293 308.45293 160382.81 160382.81 59.293981 59.293981 Loop time of 14.1024 on 1 procs for 1000 steps with 8000 atoms Performance: 6.127 ns/day, 3.917 hours/ns, 70.910 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.486 | 13.486 | 13.486 | 0.0 | 95.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065836 | 0.065836 | 0.065836 | 0.0 | 0.47 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46214 | 0.46214 | 0.46214 | 0.0 | 3.28 Other | | 0.08817 | | | 0.63 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799977457167, Press = -0.405992347242448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36546.449 -36546.449 -36865.374 -36865.374 308.45293 308.45293 160382.81 160382.81 59.293981 59.293981 52000 -36543.984 -36543.984 -36870.126 -36870.126 315.43242 315.43242 160369.47 160369.47 210.11965 210.11965 Loop time of 16.9884 on 1 procs for 1000 steps with 8000 atoms Performance: 5.086 ns/day, 4.719 hours/ns, 58.864 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.068 | 16.068 | 16.068 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.61 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.6984 | 0.6984 | 0.6984 | 0.0 | 4.11 Other | | 0.1176 | | | 0.69 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807952118024, Press = -0.461030991717969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36543.984 -36543.984 -36870.126 -36870.126 315.43242 315.43242 160369.47 160369.47 210.11965 210.11965 53000 -36548.703 -36548.703 -36872.954 -36872.954 313.60335 313.60335 160336.81 160336.81 436.41696 436.41696 Loop time of 16.6446 on 1 procs for 1000 steps with 8000 atoms Performance: 5.191 ns/day, 4.624 hours/ns, 60.079 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.878 | 15.878 | 15.878 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.56302 | 0.56302 | 0.56302 | 0.0 | 3.38 Other | | 0.09807 | | | 0.59 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780050779906, Press = -0.660390078674852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36548.703 -36548.703 -36872.954 -36872.954 313.60335 313.60335 160336.81 160336.81 436.41696 436.41696 54000 -36541.937 -36541.937 -36865.199 -36865.199 312.64644 312.64644 160347.03 160347.03 313.88793 313.88793 Loop time of 15.1295 on 1 procs for 1000 steps with 8000 atoms Performance: 5.711 ns/day, 4.203 hours/ns, 66.096 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.392 | 14.392 | 14.392 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066717 | 0.066717 | 0.066717 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.63273 | 0.63273 | 0.63273 | 0.0 | 4.18 Other | | 0.03808 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771530460279, Press = -0.967490101998499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36541.937 -36541.937 -36865.199 -36865.199 312.64644 312.64644 160347.03 160347.03 313.88793 313.88793 55000 -36538.187 -36538.187 -36864.972 -36864.972 316.05435 316.05435 160365.19 160365.19 224.01427 224.01427 Loop time of 14.6256 on 1 procs for 1000 steps with 8000 atoms Performance: 5.907 ns/day, 4.063 hours/ns, 68.373 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.82 | 13.82 | 13.82 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12577 | 0.12577 | 0.12577 | 0.0 | 0.86 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.60134 | 0.60134 | 0.60134 | 0.0 | 4.11 Other | | 0.07807 | | | 0.53 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.760401104166, Press = -0.678349410590527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36538.187 -36538.187 -36864.972 -36864.972 316.05435 316.05435 160365.19 160365.19 224.01427 224.01427 56000 -36542.6 -36542.6 -36868.557 -36868.557 315.25418 315.25418 160381.15 160381.15 67.926833 67.926833 Loop time of 13.5581 on 1 procs for 1000 steps with 8000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.756 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.899 | 12.899 | 12.899 | 0.0 | 95.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065583 | 0.065583 | 0.065583 | 0.0 | 0.48 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.55551 | 0.55551 | 0.55551 | 0.0 | 4.10 Other | | 0.03804 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.785037544803, Press = -0.546009444500157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36542.6 -36542.6 -36868.557 -36868.557 315.25418 315.25418 160381.15 160381.15 67.926833 67.926833 57000 -36539.137 -36539.137 -36863.721 -36863.721 313.92556 313.92556 160392.29 160392.29 15.177518 15.177518 Loop time of 13.2252 on 1 procs for 1000 steps with 8000 atoms Performance: 6.533 ns/day, 3.674 hours/ns, 75.613 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065501 | 0.065501 | 0.065501 | 0.0 | 0.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4808 | 0.4808 | 0.4808 | 0.0 | 3.64 Other | | 0.05657 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794381852064, Press = -0.486930212096456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36539.137 -36539.137 -36863.721 -36863.721 313.92556 313.92556 160392.29 160392.29 15.177518 15.177518 58000 -36543.234 -36543.234 -36864.512 -36864.512 310.72834 310.72834 160386.11 160386.11 12.645013 12.645013 Loop time of 17.1256 on 1 procs for 1000 steps with 8000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.392 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.336 | 16.336 | 16.336 | 0.0 | 95.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084923 | 0.084923 | 0.084923 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.6682 | 0.6682 | 0.6682 | 0.0 | 3.90 Other | | 0.03652 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796412989461, Press = -0.387504101110064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36543.234 -36543.234 -36864.512 -36864.512 310.72834 310.72834 160386.11 160386.11 12.645013 12.645013 59000 -36536.85 -36536.85 -36864.219 -36864.219 316.61926 316.61926 160413.68 160413.68 -81.002457 -81.002457 Loop time of 17.1108 on 1 procs for 1000 steps with 8000 atoms Performance: 5.049 ns/day, 4.753 hours/ns, 58.443 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.395 | 16.395 | 16.395 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065112 | 0.065112 | 0.065112 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.59332 | 0.59332 | 0.59332 | 0.0 | 3.47 Other | | 0.05701 | | | 0.33 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80745107896, Press = -0.320289953790503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36536.85 -36536.85 -36864.219 -36864.219 316.61926 316.61926 160413.68 160413.68 -81.002457 -81.002457 60000 -36539.863 -36539.863 -36863.584 -36863.584 313.09106 313.09106 160406.63 160406.63 -80.506733 -80.506733 Loop time of 15.8653 on 1 procs for 1000 steps with 8000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.031 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.121 | 15.121 | 15.121 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088534 | 0.088534 | 0.088534 | 0.0 | 0.56 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.59847 | 0.59847 | 0.59847 | 0.0 | 3.77 Other | | 0.05693 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.812337894233, Press = -0.328726274367619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -36539.863 -36539.863 -36863.584 -36863.584 313.09106 313.09106 160406.63 160406.63 -80.506733 -80.506733 61000 -36549.06 -36549.06 -36871.389 -36871.389 311.74468 311.74468 160414.84 160414.84 -103.33172 -103.33172 Loop time of 17.9217 on 1 procs for 1000 steps with 8000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.798 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.079 | 17.079 | 17.079 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.72 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63721 | 0.63721 | 0.63721 | 0.0 | 3.56 Other | | 0.07773 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799717386813, Press = -0.369027639112193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -36549.06 -36549.06 -36871.389 -36871.389 311.74468 311.74468 160414.84 160414.84 -103.33172 -103.33172 62000 -36540.498 -36540.498 -36866.249 -36866.249 315.0538 315.0538 160429.04 160429.04 -224.17021 -224.17021 Loop time of 14.4266 on 1 procs for 1000 steps with 8000 atoms Performance: 5.989 ns/day, 4.007 hours/ns, 69.317 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.8 | 13.8 | 13.8 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046356 | 0.046356 | 0.046356 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.5431 | 0.5431 | 0.5431 | 0.0 | 3.76 Other | | 0.03731 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.78233836098, Press = -0.538409791638891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -36540.498 -36540.498 -36866.249 -36866.249 315.0538 315.0538 160429.04 160429.04 -224.17021 -224.17021 63000 -36550.997 -36550.997 -36870.272 -36870.272 308.79132 308.79132 160461.95 160461.95 -478.96119 -478.96119 Loop time of 13.6988 on 1 procs for 1000 steps with 8000 atoms Performance: 6.307 ns/day, 3.805 hours/ns, 72.999 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046182 | 0.046182 | 0.046182 | 0.0 | 0.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.52512 | 0.52512 | 0.52512 | 0.0 | 3.83 Other | | 0.0773 | | | 0.56 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778343393909, Press = -0.736070617099501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -36550.997 -36550.997 -36870.272 -36870.272 308.79132 308.79132 160461.95 160461.95 -478.96119 -478.96119 64000 -36544.402 -36544.402 -36870.417 -36870.417 315.30977 315.30977 160460.02 160460.02 -424.9434 -424.9434 Loop time of 14.8631 on 1 procs for 1000 steps with 8000 atoms Performance: 5.813 ns/day, 4.129 hours/ns, 67.281 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.338 | 14.338 | 14.338 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066756 | 0.066756 | 0.066756 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40056 | 0.40056 | 0.40056 | 0.0 | 2.69 Other | | 0.05744 | | | 0.39 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.776423940117, Press = -0.511046213884789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -36544.402 -36544.402 -36870.417 -36870.417 315.30977 315.30977 160460.02 160460.02 -424.9434 -424.9434 65000 -36541.042 -36541.042 -36867.39 -36867.39 315.63206 315.63206 160432.49 160432.49 -222.42274 -222.42274 Loop time of 14.3053 on 1 procs for 1000 steps with 8000 atoms Performance: 6.040 ns/day, 3.974 hours/ns, 69.904 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.65 | 13.65 | 13.65 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068213 | 0.068213 | 0.068213 | 0.0 | 0.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.54779 | 0.54779 | 0.54779 | 0.0 | 3.83 Other | | 0.03941 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778394954126, Press = -0.307902898764172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -36541.042 -36541.042 -36867.39 -36867.39 315.63206 315.63206 160432.49 160432.49 -222.42274 -222.42274 66000 -36542.684 -36542.684 -36868.828 -36868.828 315.43495 315.43495 160419.21 160419.21 -151.55185 -151.55185 Loop time of 13.0246 on 1 procs for 1000 steps with 8000 atoms Performance: 6.634 ns/day, 3.618 hours/ns, 76.778 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.339 | 12.339 | 12.339 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067959 | 0.067959 | 0.067959 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55895 | 0.55895 | 0.55895 | 0.0 | 4.29 Other | | 0.059 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806467840021, Press = -0.296356229732794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -36542.684 -36542.684 -36868.828 -36868.828 315.43495 315.43495 160419.21 160419.21 -151.55185 -151.55185 67000 -36542.632 -36542.632 -36865.045 -36865.045 311.82523 311.82523 160426.2 160426.2 -203.01977 -203.01977 Loop time of 12.8765 on 1 procs for 1000 steps with 8000 atoms Performance: 6.710 ns/day, 3.577 hours/ns, 77.661 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073556 | 0.073556 | 0.073556 | 0.0 | 0.57 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53354 | 0.53354 | 0.53354 | 0.0 | 4.14 Other | | 0.05934 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808227193, Press = -0.382069518016791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -36542.632 -36542.632 -36865.045 -36865.045 311.82523 311.82523 160426.2 160426.2 -203.01977 -203.01977 68000 -36539.021 -36539.021 -36864.509 -36864.509 314.79973 314.79973 160467.67 160467.67 -454.15993 -454.15993 Loop time of 13.3034 on 1 procs for 1000 steps with 8000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.169 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.806 | 12.806 | 12.806 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048517 | 0.048517 | 0.048517 | 0.0 | 0.36 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.40976 | 0.40976 | 0.40976 | 0.0 | 3.08 Other | | 0.03944 | | | 0.30 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.810491899322, Press = -0.594240608748305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -36539.021 -36539.021 -36864.509 -36864.509 314.79973 314.79973 160467.67 160467.67 -454.15993 -454.15993 69000 -36544.64 -36544.64 -36867.877 -36867.877 312.6228 312.6228 160462.93 160462.93 -493.57251 -493.57251 Loop time of 11.4782 on 1 procs for 1000 steps with 8000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067613 | 0.067613 | 0.067613 | 0.0 | 0.59 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46049 | 0.46049 | 0.46049 | 0.0 | 4.01 Other | | 0.0595 | | | 0.52 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804272379916, Press = -0.528036898125427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -36544.64 -36544.64 -36867.877 -36867.877 312.6228 312.6228 160462.93 160462.93 -493.57251 -493.57251 70000 -36542.85 -36542.85 -36869.276 -36869.276 315.70723 315.70723 160413.76 160413.76 -102.42575 -102.42575 Loop time of 12.3425 on 1 procs for 1000 steps with 8000 atoms Performance: 7.000 ns/day, 3.428 hours/ns, 81.021 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.863 | 11.863 | 11.863 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046781 | 0.046781 | 0.046781 | 0.0 | 0.38 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.39407 | 0.39407 | 0.39407 | 0.0 | 3.19 Other | | 0.03863 | | | 0.31 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801742095271, Press = -0.223917672998651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -36542.85 -36542.85 -36869.276 -36869.276 315.70723 315.70723 160413.76 160413.76 -102.42575 -102.42575 71000 -36544.833 -36544.833 -36868.483 -36868.483 313.02192 313.02192 160412.97 160412.97 -128.38083 -128.38083 Loop time of 17.2452 on 1 procs for 1000 steps with 8000 atoms Performance: 5.010 ns/day, 4.790 hours/ns, 57.987 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.63766 | 0.63766 | 0.63766 | 0.0 | 3.70 Other | | 0.137 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783667965585, Press = -0.229171220793896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -36544.833 -36544.833 -36868.483 -36868.483 313.02192 313.02192 160412.97 160412.97 -128.38083 -128.38083 72000 -36540.475 -36540.475 -36867.087 -36867.087 315.88758 315.88758 160414.3 160414.3 -126.87145 -126.87145 Loop time of 16.8369 on 1 procs for 1000 steps with 8000 atoms Performance: 5.132 ns/day, 4.677 hours/ns, 59.393 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.115 | 16.115 | 16.115 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065131 | 0.065131 | 0.065131 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.599 | 0.599 | 0.599 | 0.0 | 3.56 Other | | 0.05765 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.777190938346, Press = -0.228794946293742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -36540.475 -36540.475 -36867.087 -36867.087 315.88758 315.88758 160414.3 160414.3 -126.87145 -126.87145 73000 -36546.098 -36546.098 -36867.424 -36867.424 310.77391 310.77391 160454.29 160454.29 -438.935 -438.935 Loop time of 18.0292 on 1 procs for 1000 steps with 8000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.466 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.213 | 17.213 | 17.213 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046202 | 0.046202 | 0.046202 | 0.0 | 0.26 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.69284 | 0.69284 | 0.69284 | 0.0 | 3.84 Other | | 0.07757 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.772976681158, Press = -0.335341778346637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -36546.098 -36546.098 -36867.424 -36867.424 310.77391 310.77391 160454.29 160454.29 -438.935 -438.935 74000 -36537.418 -36537.418 -36862.309 -36862.309 314.22255 314.22255 160482.87 160482.87 -647.93856 -647.93856 Loop time of 17.0126 on 1 procs for 1000 steps with 8000 atoms Performance: 5.079 ns/day, 4.726 hours/ns, 58.780 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.74 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51903 | 0.51903 | 0.51903 | 0.0 | 3.05 Other | | 0.0969 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779766559122, Press = -0.433390950212788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -36537.418 -36537.418 -36862.309 -36862.309 314.22255 314.22255 160482.87 160482.87 -647.93856 -647.93856 75000 -36546.217 -36546.217 -36871.692 -36871.692 314.78651 314.78651 160502.23 160502.23 -715.32576 -715.32576 Loop time of 17.291 on 1 procs for 1000 steps with 8000 atoms Performance: 4.997 ns/day, 4.803 hours/ns, 57.833 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.677 | 16.677 | 16.677 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066426 | 0.066426 | 0.066426 | 0.0 | 0.38 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.51052 | 0.51052 | 0.51052 | 0.0 | 2.95 Other | | 0.03752 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.807149044591, Press = -0.359988183641816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -36546.217 -36546.217 -36871.692 -36871.692 314.78651 314.78651 160502.23 160502.23 -715.32576 -715.32576 76000 -36542.623 -36542.623 -36864.264 -36864.264 311.07882 311.07882 160488.21 160488.21 -654.58191 -654.58191 Loop time of 13.9706 on 1 procs for 1000 steps with 8000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.579 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48159 | 0.48159 | 0.48159 | 0.0 | 3.45 Other | | 0.05672 | | | 0.41 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815081454777, Press = -0.29884976381748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -36542.623 -36542.623 -36864.264 -36864.264 311.07882 311.07882 160488.21 160488.21 -654.58191 -654.58191 77000 -36543.936 -36543.936 -36865.443 -36865.443 310.9505 310.9505 160434.84 160434.84 -346.67906 -346.67906 Loop time of 16.4049 on 1 procs for 1000 steps with 8000 atoms Performance: 5.267 ns/day, 4.557 hours/ns, 60.957 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064416 | 0.064416 | 0.064416 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.56704 | 0.56704 | 0.56704 | 0.0 | 3.46 Other | | 0.03634 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797523756549, Press = -0.180692708382162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -36543.936 -36543.936 -36865.443 -36865.443 310.9505 310.9505 160434.84 160434.84 -346.67906 -346.67906 78000 -36548.468 -36548.468 -36870.17 -36870.17 311.13875 311.13875 160413.3 160413.3 -177.98706 -177.98706 Loop time of 14.0678 on 1 procs for 1000 steps with 8000 atoms Performance: 6.142 ns/day, 3.908 hours/ns, 71.084 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.378 | 13.378 | 13.378 | 0.0 | 95.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046606 | 0.046606 | 0.046606 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.58327 | 0.58327 | 0.58327 | 0.0 | 4.15 Other | | 0.0601 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796005578515, Press = -0.187283915569517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -36548.468 -36548.468 -36870.17 -36870.17 311.13875 311.13875 160413.3 160413.3 -177.98706 -177.98706 79000 -36543.524 -36543.524 -36869.313 -36869.313 315.09066 315.09066 160415.46 160415.46 -130.1811 -130.1811 Loop time of 16.5868 on 1 procs for 1000 steps with 8000 atoms Performance: 5.209 ns/day, 4.607 hours/ns, 60.289 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55169 | 0.55169 | 0.55169 | 0.0 | 3.33 Other | | 0.07789 | | | 0.47 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780138235784, Press = -0.169736917361742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -36543.524 -36543.524 -36869.313 -36869.313 315.09066 315.09066 160415.46 160415.46 -130.1811 -130.1811 80000 -36545.53 -36545.53 -36867.885 -36867.885 311.76969 311.76969 160440.66 160440.66 -347.57073 -347.57073 Loop time of 15.1886 on 1 procs for 1000 steps with 8000 atoms Performance: 5.688 ns/day, 4.219 hours/ns, 65.839 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086115 | 0.086115 | 0.086115 | 0.0 | 0.57 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.66166 | 0.66166 | 0.66166 | 0.0 | 4.36 Other | | 0.05766 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.0015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.785939374131, Press = -0.178635694303749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -36545.53 -36545.53 -36867.885 -36867.885 311.76969 311.76969 160440.66 160440.66 -347.57073 -347.57073 81000 -36540.978 -36540.978 -36863.946 -36863.946 312.36202 312.36202 160499.36 160499.36 -710.68779 -710.68779 Loop time of 17.222 on 1 procs for 1000 steps with 8000 atoms Performance: 5.017 ns/day, 4.784 hours/ns, 58.065 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.545 | 16.545 | 16.545 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087347 | 0.087347 | 0.087347 | 0.0 | 0.51 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.53217 | 0.53217 | 0.53217 | 0.0 | 3.09 Other | | 0.05749 | | | 0.33 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780995959572, Press = -0.251166393485179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -36540.978 -36540.978 -36863.946 -36863.946 312.36202 312.36202 160499.36 160499.36 -710.68779 -710.68779 82000 -36548.415 -36548.415 -36866.302 -36866.302 307.44857 307.44857 160552.39 160552.39 -1132.4945 -1132.4945 Loop time of 13.3549 on 1 procs for 1000 steps with 8000 atoms Performance: 6.470 ns/day, 3.710 hours/ns, 74.879 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.681 | 12.681 | 12.681 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096523 | 0.096523 | 0.096523 | 0.0 | 0.72 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53987 | 0.53987 | 0.53987 | 0.0 | 4.04 Other | | 0.0373 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793816294886, Press = -0.207626705939642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -36548.415 -36548.415 -36866.302 -36866.302 307.44857 307.44857 160552.39 160552.39 -1132.4945 -1132.4945 83000 -36537.773 -36537.773 -36863.73 -36863.73 315.25344 315.25344 160504.18 160504.18 -726.48976 -726.48976 Loop time of 16.5772 on 1 procs for 1000 steps with 8000 atoms Performance: 5.212 ns/day, 4.605 hours/ns, 60.324 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048055 | 0.048055 | 0.048055 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.73421 | 0.73421 | 0.73421 | 0.0 | 4.43 Other | | 0.05904 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80495170449, Press = -0.197246252536354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -36537.773 -36537.773 -36863.73 -36863.73 315.25344 315.25344 160504.18 160504.18 -726.48976 -726.48976 84000 -36544.944 -36544.944 -36864.403 -36864.403 308.96845 308.96845 160445.43 160445.43 -391.64776 -391.64776 Loop time of 16.591 on 1 procs for 1000 steps with 8000 atoms Performance: 5.208 ns/day, 4.609 hours/ns, 60.274 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.76 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48251 | 0.48251 | 0.48251 | 0.0 | 2.91 Other | | 0.05646 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821682395121, Press = -0.135937208870171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -36544.944 -36544.944 -36864.403 -36864.403 308.96845 308.96845 160445.43 160445.43 -391.64776 -391.64776 85000 -36547.036 -36547.036 -36870.916 -36870.916 313.24466 313.24466 160440.33 160440.33 -309.34751 -309.34751 Loop time of 15.2251 on 1 procs for 1000 steps with 8000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.681 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.48 | 14.48 | 14.48 | 0.0 | 95.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.90 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.55098 | 0.55098 | 0.55098 | 0.0 | 3.62 Other | | 0.05731 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837633653772, Press = -0.139766240311986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -36547.036 -36547.036 -36870.916 -36870.916 313.24466 313.24466 160440.33 160440.33 -309.34751 -309.34751 86000 -36540.363 -36540.363 -36864.27 -36864.27 313.27086 313.27086 160436.26 160436.26 -309.99024 -309.99024 Loop time of 15.9424 on 1 procs for 1000 steps with 8000 atoms Performance: 5.420 ns/day, 4.428 hours/ns, 62.726 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.28 | 15.28 | 15.28 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085888 | 0.085888 | 0.085888 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.5397 | 0.5397 | 0.5397 | 0.0 | 3.39 Other | | 0.03665 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.83597047657, Press = -0.156946733782352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -36540.363 -36540.363 -36864.27 -36864.27 313.27086 313.27086 160436.26 160436.26 -309.99024 -309.99024 87000 -36548.707 -36548.707 -36866.042 -36866.042 306.91512 306.91512 160477.81 160477.81 -599.78775 -599.78775 Loop time of 14.7339 on 1 procs for 1000 steps with 8000 atoms Performance: 5.864 ns/day, 4.093 hours/ns, 67.871 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.129 | 14.129 | 14.129 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045791 | 0.045791 | 0.045791 | 0.0 | 0.31 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.00 Modify | 0.4807 | 0.4807 | 0.4807 | 0.0 | 3.26 Other | | 0.07797 | | | 0.53 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821973583412, Press = -0.188416414955775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -36548.707 -36548.707 -36866.042 -36866.042 306.91512 306.91512 160477.81 160477.81 -599.78775 -599.78775 88000 -36544.547 -36544.547 -36864.776 -36864.776 309.71389 309.71389 160534.2 160534.2 -938.42873 -938.42873 Loop time of 14.8051 on 1 procs for 1000 steps with 8000 atoms Performance: 5.836 ns/day, 4.113 hours/ns, 67.544 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.191 | 14.191 | 14.191 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046134 | 0.046134 | 0.046134 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51022 | 0.51022 | 0.51022 | 0.0 | 3.45 Other | | 0.05727 | | | 0.39 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821610378757, Press = -0.214791152254892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -36544.547 -36544.547 -36864.776 -36864.776 309.71389 309.71389 160534.2 160534.2 -938.42873 -938.42873 89000 -36548.495 -36548.495 -36866.196 -36866.196 307.26848 307.26848 160522.28 160522.28 -875.1983 -875.1983 Loop time of 16.0026 on 1 procs for 1000 steps with 8000 atoms Performance: 5.399 ns/day, 4.445 hours/ns, 62.490 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06672 | 0.06672 | 0.06672 | 0.0 | 0.42 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.4299 | 0.4299 | 0.4299 | 0.0 | 2.69 Other | | 0.05836 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.809201892688, Press = -0.193791350915257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -36548.495 -36548.495 -36866.196 -36866.196 307.26848 307.26848 160522.28 160522.28 -875.1983 -875.1983 90000 -36541.243 -36541.243 -36862.534 -36862.534 310.74052 310.74052 160505.38 160505.38 -704.67815 -704.67815 Loop time of 15.1004 on 1 procs for 1000 steps with 8000 atoms Performance: 5.722 ns/day, 4.195 hours/ns, 66.223 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.57 | 14.57 | 14.57 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.44861 | 0.44861 | 0.44861 | 0.0 | 2.97 Other | | 0.0365 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.803700032865, Press = -0.168584588023641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -36541.243 -36541.243 -36862.534 -36862.534 310.74052 310.74052 160505.38 160505.38 -704.67815 -704.67815 91000 -36540.243 -36540.243 -36864.097 -36864.097 313.21973 313.21973 160452.39 160452.39 -376.19873 -376.19873 Loop time of 15.3271 on 1 procs for 1000 steps with 8000 atoms Performance: 5.637 ns/day, 4.258 hours/ns, 65.244 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.615 | 14.615 | 14.615 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066474 | 0.066474 | 0.066474 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.56828 | 0.56828 | 0.56828 | 0.0 | 3.71 Other | | 0.07774 | | | 0.51 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79670950833, Press = -0.11368507874778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -36540.243 -36540.243 -36864.097 -36864.097 313.21973 313.21973 160452.39 160452.39 -376.19873 -376.19873 92000 -36547.558 -36547.558 -36870.846 -36870.846 312.67208 312.67208 160409.45 160409.45 -166.23216 -166.23216 Loop time of 15.1902 on 1 procs for 1000 steps with 8000 atoms Performance: 5.688 ns/day, 4.219 hours/ns, 65.832 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.672 | 14.672 | 14.672 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044657 | 0.044657 | 0.044657 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41716 | 0.41716 | 0.41716 | 0.0 | 2.75 Other | | 0.05665 | | | 0.37 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799905530103, Press = -0.125470113978855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -36547.558 -36547.558 -36870.846 -36870.846 312.67208 312.67208 160409.45 160409.45 -166.23216 -166.23216 93000 -36545.082 -36545.082 -36864.852 -36864.852 309.2705 309.2705 160406.44 160406.44 -133.85882 -133.85882 Loop time of 16.071 on 1 procs for 1000 steps with 8000 atoms Performance: 5.376 ns/day, 4.464 hours/ns, 62.224 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065732 | 0.065732 | 0.065732 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48196 | 0.48196 | 0.48196 | 0.0 | 3.00 Other | | 0.03681 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.782713579144, Press = -0.0932537052930682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -36545.082 -36545.082 -36864.852 -36864.852 309.2705 309.2705 160406.44 160406.44 -133.85882 -133.85882 94000 -36548.661 -36548.661 -36867.876 -36867.876 308.7328 308.7328 160435.12 160435.12 -348.51424 -348.51424 Loop time of 13.8917 on 1 procs for 1000 steps with 8000 atoms Performance: 6.220 ns/day, 3.859 hours/ns, 71.985 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065649 | 0.065649 | 0.065649 | 0.0 | 0.47 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56132 | 0.56132 | 0.56132 | 0.0 | 4.04 Other | | 0.03743 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783584665568, Press = -0.135572696069522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -36548.661 -36548.661 -36867.876 -36867.876 308.7328 308.7328 160435.12 160435.12 -348.51424 -348.51424 95000 -36545.136 -36545.136 -36869.969 -36869.969 314.16712 314.16712 160455.26 160455.26 -365.71826 -365.71826 Loop time of 15.345 on 1 procs for 1000 steps with 8000 atoms Performance: 5.631 ns/day, 4.262 hours/ns, 65.168 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.66 | 14.66 | 14.66 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0863 | 0.0863 | 0.0863 | 0.0 | 0.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52086 | 0.52086 | 0.52086 | 0.0 | 3.39 Other | | 0.0775 | | | 0.51 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.773838035379, Press = -0.14368342608704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -36545.136 -36545.136 -36869.969 -36869.969 314.16712 314.16712 160455.26 160455.26 -365.71826 -365.71826 96000 -36544.453 -36544.453 -36863.66 -36863.66 308.72495 308.72495 160473.1 160473.1 -544.9319 -544.9319 Loop time of 14.6695 on 1 procs for 1000 steps with 8000 atoms Performance: 5.890 ns/day, 4.075 hours/ns, 68.168 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.966 | 13.966 | 13.966 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045699 | 0.045699 | 0.045699 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56062 | 0.56062 | 0.56062 | 0.0 | 3.82 Other | | 0.09752 | | | 0.66 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779783076013, Press = -0.172784072907056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -36544.453 -36544.453 -36863.66 -36863.66 308.72495 308.72495 160473.1 160473.1 -544.9319 -544.9319 97000 -36538.997 -36538.997 -36865.048 -36865.048 315.34406 315.34406 160507.42 160507.42 -723.60726 -723.60726 Loop time of 13.3679 on 1 procs for 1000 steps with 8000 atoms Performance: 6.463 ns/day, 3.713 hours/ns, 74.806 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.785 | 12.785 | 12.785 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045836 | 0.045836 | 0.045836 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.48004 | 0.48004 | 0.48004 | 0.0 | 3.59 Other | | 0.05702 | | | 0.43 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786616206473, Press = -0.158393353207042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -36538.997 -36538.997 -36865.048 -36865.048 315.34406 315.34406 160507.42 160507.42 -723.60726 -723.60726 98000 -36546.061 -36546.061 -36865.523 -36865.523 308.97144 308.97144 160568.09 160568.09 -1157.9875 -1157.9875 Loop time of 15.1758 on 1 procs for 1000 steps with 8000 atoms Performance: 5.693 ns/day, 4.215 hours/ns, 65.894 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.337 | 14.337 | 14.337 | 0.0 | 94.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076358 | 0.076358 | 0.076358 | 0.0 | 0.50 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.70464 | 0.70464 | 0.70464 | 0.0 | 4.64 Other | | 0.05802 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792847324185, Press = -0.186031309706759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -36546.061 -36546.061 -36865.523 -36865.523 308.97144 308.97144 160568.09 160568.09 -1157.9875 -1157.9875 99000 -36539.472 -36539.472 -36863.798 -36863.798 313.67614 313.67614 160537.24 160537.24 -963.41176 -963.41176 Loop time of 15.0199 on 1 procs for 1000 steps with 8000 atoms Performance: 5.752 ns/day, 4.172 hours/ns, 66.579 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 95.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086538 | 0.086538 | 0.086538 | 0.0 | 0.58 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50264 | 0.50264 | 0.50264 | 0.0 | 3.35 Other | | 0.07656 | | | 0.51 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797091431998, Press = -0.159173209510718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -36539.472 -36539.472 -36863.798 -36863.798 313.67614 313.67614 160537.24 160537.24 -963.41176 -963.41176 100000 -36545.624 -36545.624 -36868.054 -36868.054 311.84151 311.84151 160457.41 160457.41 -413.46339 -413.46339 Loop time of 13.8206 on 1 procs for 1000 steps with 8000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.356 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046036 | 0.046036 | 0.046036 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48881 | 0.48881 | 0.48881 | 0.0 | 3.54 Other | | 0.0973 | | | 0.70 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806250022336, Press = -0.108595995550261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -36545.624 -36545.624 -36868.054 -36868.054 311.84151 311.84151 160457.41 160457.41 -413.46339 -413.46339 101000 -36536.024 -36536.024 -36863.358 -36863.358 316.58525 316.58525 160441.46 160441.46 -341.09625 -341.09625 Loop time of 15.9553 on 1 procs for 1000 steps with 8000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.675 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.075 | 15.075 | 15.075 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064485 | 0.064485 | 0.064485 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.73929 | 0.73929 | 0.73929 | 0.0 | 4.63 Other | | 0.07628 | | | 0.48 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816023265056, Press = -0.128897448978329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -36536.024 -36536.024 -36863.358 -36863.358 316.58525 316.58525 160441.46 160441.46 -341.09625 -341.09625 102000 -36546.419 -36546.419 -36868.725 -36868.725 311.72218 311.72218 160432.82 160432.82 -289.64865 -289.64865 Loop time of 15.5345 on 1 procs for 1000 steps with 8000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.373 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.76 | 14.76 | 14.76 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.82 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57009 | 0.57009 | 0.57009 | 0.0 | 3.67 Other | | 0.07761 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832694556107, Press = -0.134136627863667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -36546.419 -36546.419 -36868.725 -36868.725 311.72218 311.72218 160432.82 160432.82 -289.64865 -289.64865 103000 -36546.832 -36546.832 -36870.702 -36870.702 313.23445 313.23445 160507.74 160507.74 -709.92757 -709.92757 Loop time of 13.2689 on 1 procs for 1000 steps with 8000 atoms Performance: 6.511 ns/day, 3.686 hours/ns, 75.364 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084291 | 0.084291 | 0.084291 | 0.0 | 0.64 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48137 | 0.48137 | 0.48137 | 0.0 | 3.63 Other | | 0.0578 | | | 0.44 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.838880240194, Press = -0.104029995189015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -36546.832 -36546.832 -36870.702 -36870.702 313.23445 313.23445 160507.74 160507.74 -709.92757 -709.92757 104000 -36541.097 -36541.097 -36867.658 -36867.658 315.83721 315.83721 160556.31 160556.31 -1029.1304 -1029.1304 Loop time of 16.7434 on 1 procs for 1000 steps with 8000 atoms Performance: 5.160 ns/day, 4.651 hours/ns, 59.725 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.107 | 16.107 | 16.107 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046658 | 0.046658 | 0.046658 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.55128 | 0.55128 | 0.55128 | 0.0 | 3.29 Other | | 0.03814 | | | 0.23 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832467604104, Press = -0.0814395583224456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -36541.097 -36541.097 -36867.658 -36867.658 315.83721 315.83721 160556.31 160556.31 -1029.1304 -1029.1304 105000 -36548.59 -36548.59 -36870.631 -36870.631 311.46566 311.46566 160527.01 160527.01 -915.87027 -915.87027 Loop time of 16.6177 on 1 procs for 1000 steps with 8000 atoms Performance: 5.199 ns/day, 4.616 hours/ns, 60.177 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.829 | 15.829 | 15.829 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086683 | 0.086683 | 0.086683 | 0.0 | 0.52 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.64402 | 0.64402 | 0.64402 | 0.0 | 3.88 Other | | 0.05831 | | | 0.35 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82656676874, Press = -0.0761705396968217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -36548.59 -36548.59 -36870.631 -36870.631 311.46566 311.46566 160527.01 160527.01 -915.87027 -915.87027 106000 -36542.191 -36542.191 -36864.664 -36864.664 311.88338 311.88338 160485.91 160485.91 -621.69609 -621.69609 Loop time of 17.1479 on 1 procs for 1000 steps with 8000 atoms Performance: 5.039 ns/day, 4.763 hours/ns, 58.316 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.504 | 16.504 | 16.504 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04563 | 0.04563 | 0.04563 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.54052 | 0.54052 | 0.54052 | 0.0 | 3.15 Other | | 0.05756 | | | 0.34 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832661855864, Press = -0.0789752132322838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -36542.191 -36542.191 -36864.664 -36864.664 311.88338 311.88338 160485.91 160485.91 -621.69609 -621.69609 107000 -36547.568 -36547.568 -36866.156 -36866.156 308.12658 308.12658 160440.61 160440.61 -382.80944 -382.80944 Loop time of 15.8934 on 1 procs for 1000 steps with 8000 atoms Performance: 5.436 ns/day, 4.415 hours/ns, 62.919 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.026 | 15.026 | 15.026 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.92 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.64248 | 0.64248 | 0.64248 | 0.0 | 4.04 Other | | 0.0777 | | | 0.49 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842738341478, Press = -0.113804449225324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -36547.568 -36547.568 -36866.156 -36866.156 308.12658 308.12658 160440.61 160440.61 -382.80944 -382.80944 108000 -36533.121 -36533.121 -36866.58 -36866.58 322.50952 322.50952 160412.47 160412.47 -133.78155 -133.78155 Loop time of 15.0773 on 1 procs for 1000 steps with 8000 atoms Performance: 5.730 ns/day, 4.188 hours/ns, 66.325 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.458 | 14.458 | 14.458 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.80 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46138 | 0.46138 | 0.46138 | 0.0 | 3.06 Other | | 0.03736 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.857942252745, Press = -0.117666109907462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -36533.121 -36533.121 -36866.58 -36866.58 322.50952 322.50952 160412.47 160412.47 -133.78155 -133.78155 109000 -36545.682 -36545.682 -36862.935 -36862.935 306.83567 306.83567 160393.49 160393.49 -48.705626 -48.705626 Loop time of 15.3892 on 1 procs for 1000 steps with 8000 atoms Performance: 5.614 ns/day, 4.275 hours/ns, 64.981 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065529 | 0.065529 | 0.065529 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46072 | 0.46072 | 0.46072 | 0.0 | 2.99 Other | | 0.07756 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865554578763, Press = -0.103508253723335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -36545.682 -36545.682 -36862.935 -36862.935 306.83567 306.83567 160393.49 160393.49 -48.705626 -48.705626 110000 -36540.256 -36540.256 -36865.582 -36865.582 314.64373 314.64373 160407.17 160407.17 -39.958262 -39.958262 Loop time of 16.3096 on 1 procs for 1000 steps with 8000 atoms Performance: 5.297 ns/day, 4.530 hours/ns, 61.314 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.545 | 15.545 | 15.545 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10636 | 0.10636 | 0.10636 | 0.0 | 0.65 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.54085 | 0.54085 | 0.54085 | 0.0 | 3.32 Other | | 0.1178 | | | 0.72 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881742749092, Press = -0.0944607635199912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -36540.256 -36540.256 -36865.582 -36865.582 314.64373 314.64373 160407.17 160407.17 -39.958262 -39.958262 111000 -36541.292 -36541.292 -36871.773 -36871.773 319.62867 319.62867 160419.83 160419.83 -127.08266 -127.08266 Loop time of 16.0983 on 1 procs for 1000 steps with 8000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.118 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066264 | 0.066264 | 0.066264 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47939 | 0.47939 | 0.47939 | 0.0 | 2.98 Other | | 0.0576 | | | 0.36 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879144390205, Press = -0.0451724315508106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -36541.292 -36541.292 -36871.773 -36871.773 319.62867 319.62867 160419.83 160419.83 -127.08266 -127.08266 112000 -36543.422 -36543.422 -36864.994 -36864.994 311.01234 311.01234 160431.76 160431.76 -247.37483 -247.37483 Loop time of 15.0018 on 1 procs for 1000 steps with 8000 atoms Performance: 5.759 ns/day, 4.167 hours/ns, 66.659 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.262 | 14.262 | 14.262 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087404 | 0.087404 | 0.087404 | 0.0 | 0.58 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.58429 | 0.58429 | 0.58429 | 0.0 | 3.89 Other | | 0.06763 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.885911335513, Press = -0.00913772530538924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -36543.422 -36543.422 -36864.994 -36864.994 311.01234 311.01234 160431.76 160431.76 -247.37483 -247.37483 113000 -36541.573 -36541.573 -36866.272 -36866.272 314.03746 314.03746 160446.56 160446.56 -314.91928 -314.91928 Loop time of 15.4601 on 1 procs for 1000 steps with 8000 atoms Performance: 5.589 ns/day, 4.294 hours/ns, 64.683 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.707 | 14.707 | 14.707 | 0.0 | 95.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.96 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56619 | 0.56619 | 0.56619 | 0.0 | 3.66 Other | | 0.03877 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898913622586, Press = 0.0526636861798231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -36541.573 -36541.573 -36866.272 -36866.272 314.03746 314.03746 160446.56 160446.56 -314.91928 -314.91928 114000 -36543.322 -36543.322 -36866.584 -36866.584 312.64727 312.64727 160449.61 160449.61 -329.94711 -329.94711 Loop time of 13.6288 on 1 procs for 1000 steps with 8000 atoms Performance: 6.340 ns/day, 3.786 hours/ns, 73.374 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086307 | 0.086307 | 0.086307 | 0.0 | 0.63 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.42156 | 0.42156 | 0.42156 | 0.0 | 3.09 Other | | 0.03819 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896865949812, Press = 0.0728924686831217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -36543.322 -36543.322 -36866.584 -36866.584 312.64727 312.64727 160449.61 160449.61 -329.94711 -329.94711 115000 -36546.848 -36546.848 -36870.879 -36870.879 313.39104 313.39104 160447.16 160447.16 -353.34108 -353.34108 Loop time of 15.0514 on 1 procs for 1000 steps with 8000 atoms Performance: 5.740 ns/day, 4.181 hours/ns, 66.439 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04606 | 0.04606 | 0.04606 | 0.0 | 0.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50251 | 0.50251 | 0.50251 | 0.0 | 3.34 Other | | 0.05758 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900414991335, Press = 0.0668546711465636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -36546.848 -36546.848 -36870.879 -36870.879 313.39104 313.39104 160447.16 160447.16 -353.34108 -353.34108 116000 -36539.885 -36539.885 -36865.229 -36865.229 314.66046 314.66046 160409.56 160409.56 -124.70462 -124.70462 Loop time of 13.5897 on 1 procs for 1000 steps with 8000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.585 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.975 | 12.975 | 12.975 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085509 | 0.085509 | 0.085509 | 0.0 | 0.63 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.45163 | 0.45163 | 0.45163 | 0.0 | 3.32 Other | | 0.07778 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909913899856, Press = 0.0180256730773477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -36539.885 -36539.885 -36865.229 -36865.229 314.66046 314.66046 160409.56 160409.56 -124.70462 -124.70462 117000 -36542.22 -36542.22 -36865.35 -36865.35 312.52006 312.52006 160404.58 160404.58 -105.30644 -105.30644 Loop time of 15.6605 on 1 procs for 1000 steps with 8000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.855 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.853 | 14.853 | 14.853 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067249 | 0.067249 | 0.067249 | 0.0 | 0.43 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.68114 | 0.68114 | 0.68114 | 0.0 | 4.35 Other | | 0.0588 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919190543131, Press = -0.0375746946219523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -36542.22 -36542.22 -36865.35 -36865.35 312.52006 312.52006 160404.58 160404.58 -105.30644 -105.30644 118000 -36545.425 -36545.425 -36865.047 -36865.047 309.12716 309.12716 160401.87 160401.87 -178.37425 -178.37425 Loop time of 17.1814 on 1 procs for 1000 steps with 8000 atoms Performance: 5.029 ns/day, 4.773 hours/ns, 58.202 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.62 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.58181 | 0.58181 | 0.58181 | 0.0 | 3.39 Other | | 0.09774 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.0008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934788194232, Press = -0.0660172516609362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -36545.425 -36545.425 -36865.047 -36865.047 309.12716 309.12716 160401.87 160401.87 -178.37425 -178.37425 119000 -36539.302 -36539.302 -36867.235 -36867.235 317.16485 317.16485 160406.4 160406.4 -47.677866 -47.677866 Loop time of 15.8353 on 1 procs for 1000 steps with 8000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.150 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.085 | 15.085 | 15.085 | 0.0 | 95.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.67 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.60583 | 0.60583 | 0.60583 | 0.0 | 3.83 Other | | 0.0377 | | | 0.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93682635201, Press = -0.0381278374178181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -36539.302 -36539.302 -36867.235 -36867.235 317.16485 317.16485 160406.4 160406.4 -47.677866 -47.677866 120000 -36546.933 -36546.933 -36871.871 -36871.871 314.26827 314.26827 160374.3 160374.3 116.89587 116.89587 Loop time of 13.6205 on 1 procs for 1000 steps with 8000 atoms Performance: 6.343 ns/day, 3.783 hours/ns, 73.419 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39765 | 0.39765 | 0.39765 | 0.0 | 2.92 Other | | 0.03858 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925044340356, Press = 0.117413656208223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -36546.933 -36546.933 -36871.871 -36871.871 314.26827 314.26827 160374.3 160374.3 116.89587 116.89587 121000 -36542.967 -36542.967 -36866.78 -36866.78 313.17955 313.17955 160370.62 160370.62 132.10682 132.10682 Loop time of 15.2377 on 1 procs for 1000 steps with 8000 atoms Performance: 5.670 ns/day, 4.233 hours/ns, 65.627 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066183 | 0.066183 | 0.066183 | 0.0 | 0.43 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.61149 | 0.61149 | 0.61149 | 0.0 | 4.01 Other | | 0.08755 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926928718019, Press = 0.112987471330958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -36542.967 -36542.967 -36866.78 -36866.78 313.17955 313.17955 160370.62 160370.62 132.10682 132.10682 122000 -36534.207 -36534.207 -36866.512 -36866.512 321.39331 321.39331 160363.21 160363.21 190.23357 190.23357 Loop time of 15.6356 on 1 procs for 1000 steps with 8000 atoms Performance: 5.526 ns/day, 4.343 hours/ns, 63.957 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.054 | 15.054 | 15.054 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086003 | 0.086003 | 0.086003 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.41807 | 0.41807 | 0.41807 | 0.0 | 2.67 Other | | 0.07708 | | | 0.49 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.0003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932148793735, Press = 0.0477551052885697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -36534.207 -36534.207 -36866.512 -36866.512 321.39331 321.39331 160363.21 160363.21 190.23357 190.23357 123000 -36548.577 -36548.577 -36869.991 -36869.991 310.85989 310.85989 160373.05 160373.05 123.65101 123.65101 Loop time of 13.0164 on 1 procs for 1000 steps with 8000 atoms Performance: 6.638 ns/day, 3.616 hours/ns, 76.826 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062072 | 0.062072 | 0.062072 | 0.0 | 0.48 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.50571 | 0.50571 | 0.50571 | 0.0 | 3.89 Other | | 0.03813 | | | 0.29 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.0005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940596332228, Press = -0.0198123974316459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -36548.577 -36548.577 -36869.991 -36869.991 310.85989 310.85989 160373.05 160373.05 123.65101 123.65101 124000 -36541.252 -36541.252 -36865.022 -36865.022 313.1384 313.1384 160384.54 160384.54 53.248603 53.248603 Loop time of 16.1117 on 1 procs for 1000 steps with 8000 atoms Performance: 5.363 ns/day, 4.475 hours/ns, 62.067 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.477 | 15.477 | 15.477 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086453 | 0.086453 | 0.086453 | 0.0 | 0.54 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.45095 | 0.45095 | 0.45095 | 0.0 | 2.80 Other | | 0.09718 | | | 0.60 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.0012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.940300839697, Press = -0.0717856193065071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -36541.252 -36541.252 -36865.022 -36865.022 313.1384 313.1384 160384.54 160384.54 53.248603 53.248603 125000 -36540.942 -36540.942 -36868.544 -36868.544 316.8443 316.8443 160385.07 160385.07 99.244536 99.244536 Loop time of 14.0105 on 1 procs for 1000 steps with 8000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.375 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.444 | 13.444 | 13.444 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42266 | 0.42266 | 0.42266 | 0.0 | 3.02 Other | | 0.03749 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.0012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943224003245, Press = -0.085171786305542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -36540.942 -36540.942 -36868.544 -36868.544 316.8443 316.8443 160385.07 160385.07 99.244536 99.244536 126000 -36545.398 -36545.398 -36868.479 -36868.479 312.47198 312.47198 160371.35 160371.35 154.74523 154.74523 Loop time of 13.464 on 1 procs for 1000 steps with 8000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.272 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045766 | 0.045766 | 0.045766 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.50036 | 0.50036 | 0.50036 | 0.0 | 3.72 Other | | 0.03707 | | | 0.28 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945158243038, Press = -0.0635292010191701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.237 | 4.237 | 4.237 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -36545.398 -36545.398 -36868.479 -36868.479 312.47198 312.47198 160371.35 160371.35 154.74523 154.74523 127000 -36542.984 -36542.984 -36867.117 -36867.117 313.49011 313.49011 160360.74 160360.74 221.7173 221.7173 Loop time of 16.3449 on 1 procs for 1000 steps with 8000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.181 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.501 | 15.501 | 15.501 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045404 | 0.045404 | 0.045404 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.74119 | 0.74119 | 0.74119 | 0.0 | 4.53 Other | | 0.05691 | | | 0.35 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 160390.522756399 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0