# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614999935030937*${_u_distance} variable latticeconst_converted equal 3.614999935030937*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61499993503094 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000452042 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Cu__MO_666348409573_004 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.6308279092 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6308279092/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6308279092/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6308279092/(1*1*${_u_distance}) variable V0_metal equal 47241.6308279092/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6308279092*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6308279092 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47241.631 47241.631 3893.6356 3893.6356 1000 -13799.225 -13799.225 -13979.583 -13979.583 348.91421 348.91421 48007.27 48007.27 842.24879 842.24879 Loop time of 19.6025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.014 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.99 | 18.99 | 18.99 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099711 | 0.099711 | 0.099711 | 0.0 | 0.51 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.47274 | 0.47274 | 0.47274 | 0.0 | 2.41 Other | | 0.03987 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13799.225 -13799.225 -13979.583 -13979.583 348.91421 348.91421 48007.27 48007.27 842.24879 842.24879 2000 -13815.974 -13815.974 -13986.977 -13986.977 330.81618 330.81618 48003.49 48003.49 21.65464 21.65464 Loop time of 23.6364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.308 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.075 | 23.075 | 23.075 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.51 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4217 | 0.4217 | 0.4217 | 0.0 | 1.78 Other | | 0.01986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515062 ave 515062 max 515062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515062 Ave neighs/atom = 128.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13815.974 -13815.974 -13986.977 -13986.977 330.81618 330.81618 48003.49 48003.49 21.65464 21.65464 3000 -13804.75 -13804.75 -13979.84 -13979.84 338.72325 338.72325 48016.278 48016.278 444.89109 444.89109 Loop time of 23.0726 on 1 procs for 1000 steps with 4000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.341 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.58 | 22.58 | 22.58 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099791 | 0.099791 | 0.099791 | 0.0 | 0.43 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.2931 | 0.2931 | 0.2931 | 0.0 | 1.27 Other | | 0.09997 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516336 ave 516336 max 516336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516336 Ave neighs/atom = 129.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13804.75 -13804.75 -13979.84 -13979.84 338.72325 338.72325 48016.278 48016.278 444.89109 444.89109 4000 -13816.14 -13816.14 -13984.892 -13984.892 326.4616 326.4616 48002.778 48002.778 176.39408 176.39408 Loop time of 21.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.936 ns/day, 6.098 hours/ns, 45.551 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.592 | 21.592 | 21.592 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039897 | 0.039897 | 0.039897 | 0.0 | 0.18 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30171 | 0.30171 | 0.30171 | 0.0 | 1.37 Other | | 0.0197 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514972 ave 514972 max 514972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514972 Ave neighs/atom = 128.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13816.14 -13816.14 -13984.892 -13984.892 326.4616 326.4616 48002.778 48002.778 176.39408 176.39408 5000 -13804.717 -13804.717 -13980.893 -13980.893 340.82469 340.82469 48064.173 48064.173 -961.86141 -961.86141 Loop time of 21.846 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.068 hours/ns, 45.775 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.324 | 21.324 | 21.324 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099444 | 0.099444 | 0.099444 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38274 | 0.38274 | 0.38274 | 0.0 | 1.75 Other | | 0.03971 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515474 ave 515474 max 515474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515474 Ave neighs/atom = 128.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.456568328254, Press = 169.113624296564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13804.717 -13804.717 -13980.893 -13980.893 340.82469 340.82469 48064.173 48064.173 -961.86141 -961.86141 6000 -13813.991 -13813.991 -13985.581 -13985.581 331.9524 331.9524 48096.152 48096.152 -2442.5727 -2442.5727 Loop time of 22.4887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.467 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22 | 22 | 22 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09997 | 0.09997 | 0.09997 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36825 | 0.36825 | 0.36825 | 0.0 | 1.64 Other | | 0.02009 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514300 ave 514300 max 514300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514300 Ave neighs/atom = 128.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.483815525283, Press = -9.9238017236331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13813.991 -13813.991 -13985.581 -13985.581 331.9524 331.9524 48096.152 48096.152 -2442.5727 -2442.5727 7000 -13806.358 -13806.358 -13978.649 -13978.649 333.30791 333.30791 48085.683 48085.683 -1423.3834 -1423.3834 Loop time of 22.86 on 1 procs for 1000 steps with 4000 atoms Performance: 3.780 ns/day, 6.350 hours/ns, 43.745 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.332 | 22.332 | 22.332 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059744 | 0.059744 | 0.059744 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40784 | 0.40784 | 0.40784 | 0.0 | 1.78 Other | | 0.0602 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514182 ave 514182 max 514182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514182 Ave neighs/atom = 128.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.404257599511, Press = -26.3951334147839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13806.358 -13806.358 -13978.649 -13978.649 333.30791 333.30791 48085.683 48085.683 -1423.3834 -1423.3834 8000 -13808.569 -13808.569 -13981.307 -13981.307 334.17173 334.17173 48038.18 48038.18 -401.55444 -401.55444 Loop time of 21.7466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.973 ns/day, 6.041 hours/ns, 45.984 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16025 | 0.16025 | 0.16025 | 0.0 | 0.74 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43806 | 0.43806 | 0.43806 | 0.0 | 2.01 Other | | 0.07997 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513768 ave 513768 max 513768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513768 Ave neighs/atom = 128.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.120644730625, Press = -8.08409905175702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13808.569 -13808.569 -13981.307 -13981.307 334.17173 334.17173 48038.18 48038.18 -401.55444 -401.55444 9000 -13806.619 -13806.619 -13980.512 -13980.512 336.40687 336.40687 48032.334 48032.334 -171.80854 -171.80854 Loop time of 21.136 on 1 procs for 1000 steps with 4000 atoms Performance: 4.088 ns/day, 5.871 hours/ns, 47.313 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.544 | 20.544 | 20.544 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.42903 | 0.42903 | 0.42903 | 0.0 | 2.03 Other | | 0.04815 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514754 ave 514754 max 514754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514754 Ave neighs/atom = 128.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.464651084021, Press = -6.49260985907141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13806.619 -13806.619 -13980.512 -13980.512 336.40687 336.40687 48032.334 48032.334 -171.80854 -171.80854 10000 -13809.678 -13809.678 -13981.823 -13981.823 333.02662 333.02662 47998.942 47998.942 614.21902 614.21902 Loop time of 21.7164 on 1 procs for 1000 steps with 4000 atoms Performance: 3.979 ns/day, 6.032 hours/ns, 46.048 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.158 | 21.158 | 21.158 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070482 | 0.070482 | 0.070482 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.40755 | 0.40755 | 0.40755 | 0.0 | 1.88 Other | | 0.0801 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514304 ave 514304 max 514304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514304 Ave neighs/atom = 128.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514436170769, Press = -2.35724381484796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13809.678 -13809.678 -13981.823 -13981.823 333.02662 333.02662 47998.942 47998.942 614.21902 614.21902 11000 -13809.704 -13809.704 -13982.834 -13982.834 334.93194 334.93194 47988.106 47988.106 917.97774 917.97774 Loop time of 21.9945 on 1 procs for 1000 steps with 4000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.466 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38901 | 0.38901 | 0.38901 | 0.0 | 1.77 Other | | 0.0201 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515234 ave 515234 max 515234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515234 Ave neighs/atom = 128.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.373076495068, Press = 2.57211104601225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13809.704 -13809.704 -13982.834 -13982.834 334.93194 334.93194 47988.106 47988.106 917.97774 917.97774 12000 -13807.419 -13807.419 -13981.655 -13981.655 337.07074 337.07074 47966.367 47966.367 1574.7343 1574.7343 Loop time of 21.8052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.962 ns/day, 6.057 hours/ns, 45.861 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.297 | 21.297 | 21.297 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099997 | 0.099997 | 0.099997 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38816 | 0.38816 | 0.38816 | 0.0 | 1.78 Other | | 0.01981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515360 ave 515360 max 515360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515360 Ave neighs/atom = 128.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.657094025328, Press = 5.7624353511707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13807.419 -13807.419 -13981.655 -13981.655 337.07074 337.07074 47966.367 47966.367 1574.7343 1574.7343 13000 -13807.682 -13807.682 -13980.821 -13980.821 334.94848 334.94848 47984.245 47984.245 1169.9594 1169.9594 Loop time of 21.0432 on 1 procs for 1000 steps with 4000 atoms Performance: 4.106 ns/day, 5.845 hours/ns, 47.521 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.467 | 20.467 | 20.467 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38733 | 0.38733 | 0.38733 | 0.0 | 1.84 Other | | 0.06885 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515602 ave 515602 max 515602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515602 Ave neighs/atom = 128.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.592164144458, Press = 11.2310737535021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13807.682 -13807.682 -13980.821 -13980.821 334.94848 334.94848 47984.245 47984.245 1169.9594 1169.9594 14000 -13810.155 -13810.155 -13980.523 -13980.523 329.58841 329.58841 48033.461 48033.461 -279.73626 -279.73626 Loop time of 19.6282 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.452 hours/ns, 50.947 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039675 | 0.039675 | 0.039675 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30843 | 0.30843 | 0.30843 | 0.0 | 1.57 Other | | 0.03958 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515176 ave 515176 max 515176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515176 Ave neighs/atom = 128.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.762091198272, Press = 6.54336132064608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13810.155 -13810.155 -13980.523 -13980.523 329.58841 329.58841 48033.461 48033.461 -279.73626 -279.73626 15000 -13805.094 -13805.094 -13978.445 -13978.445 335.35922 335.35922 48081.096 48081.096 -1217.9771 -1217.9771 Loop time of 19.769 on 1 procs for 1000 steps with 4000 atoms Performance: 4.370 ns/day, 5.491 hours/ns, 50.584 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.29 | 19.29 | 19.29 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040417 | 0.040417 | 0.040417 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35863 | 0.35863 | 0.35863 | 0.0 | 1.81 Other | | 0.08 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514460 ave 514460 max 514460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514460 Ave neighs/atom = 128.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.792795787703, Press = 1.51825001550689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13805.094 -13805.094 -13978.445 -13978.445 335.35922 335.35922 48081.096 48081.096 -1217.9771 -1217.9771 16000 -13812.057 -13812.057 -13982.554 -13982.554 329.8386 329.8386 48077.114 48077.114 -1658.1278 -1658.1278 Loop time of 17.593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.911 ns/day, 4.887 hours/ns, 56.841 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.106 | 17.106 | 17.106 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060011 | 0.060011 | 0.060011 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38703 | 0.38703 | 0.38703 | 0.0 | 2.20 Other | | 0.03969 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514014 ave 514014 max 514014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514014 Ave neighs/atom = 128.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.732208795828, Press = -1.4488232240671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13812.057 -13812.057 -13982.554 -13982.554 329.8386 329.8386 48077.114 48077.114 -1658.1278 -1658.1278 17000 -13803.793 -13803.793 -13981.838 -13981.838 344.44177 344.44177 48077.383 48077.383 -1390.6628 -1390.6628 Loop time of 18.4563 on 1 procs for 1000 steps with 4000 atoms Performance: 4.681 ns/day, 5.127 hours/ns, 54.182 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.005 | 18.005 | 18.005 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09032 | 0.09032 | 0.09032 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32138 | 0.32138 | 0.32138 | 0.0 | 1.74 Other | | 0.03994 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514238 ave 514238 max 514238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514238 Ave neighs/atom = 128.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.761762165163, Press = -3.1679178754597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13803.793 -13803.793 -13981.838 -13981.838 344.44177 344.44177 48077.383 48077.383 -1390.6628 -1390.6628 18000 -13809.317 -13809.317 -13980.714 -13980.714 331.57822 331.57822 48026.194 48026.194 -17.193249 -17.193249 Loop time of 18.3921 on 1 procs for 1000 steps with 4000 atoms Performance: 4.698 ns/day, 5.109 hours/ns, 54.371 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.865 | 17.865 | 17.865 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060067 | 0.060067 | 0.060067 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42747 | 0.42747 | 0.42747 | 0.0 | 2.32 Other | | 0.03982 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514418 ave 514418 max 514418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514418 Ave neighs/atom = 128.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.764645538375, Press = -1.14392305882782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13809.317 -13809.317 -13980.714 -13980.714 331.57822 331.57822 48026.194 48026.194 -17.193249 -17.193249 19000 -13810.691 -13810.691 -13982.131 -13982.131 331.66249 331.66249 48016.208 48016.208 103.54038 103.54038 Loop time of 18.548 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.152 hours/ns, 53.914 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.099 | 18.099 | 18.099 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30843 | 0.30843 | 0.30843 | 0.0 | 1.66 Other | | 0.02001 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515038 ave 515038 max 515038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515038 Ave neighs/atom = 128.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.757914518774, Press = -1.02785540429566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13810.691 -13810.691 -13982.131 -13982.131 331.66249 331.66249 48016.208 48016.208 103.54038 103.54038 20000 -13809.443 -13809.443 -13986.102 -13986.102 341.75799 341.75799 47992.788 47992.788 464.03076 464.03076 Loop time of 19.5635 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.116 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41697 | 0.41697 | 0.41697 | 0.0 | 2.13 Other | | 0.07997 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515056 ave 515056 max 515056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515056 Ave neighs/atom = 128.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.717583515444, Press = -0.805605330239505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13809.443 -13809.443 -13986.102 -13986.102 341.75799 341.75799 47992.788 47992.788 464.03076 464.03076 21000 -13803.812 -13803.812 -13978.331 -13978.331 337.61795 337.61795 47996.041 47996.041 1118.6589 1118.6589 Loop time of 19.2205 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.809 | 18.809 | 18.809 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060537 | 0.060537 | 0.060537 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31087 | 0.31087 | 0.31087 | 0.0 | 1.62 Other | | 0.0402 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516380 ave 516380 max 516380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516380 Ave neighs/atom = 129.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.808013170257, Press = -0.29029194400766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13803.812 -13803.812 -13978.331 -13978.331 337.61795 337.61795 47996.041 47996.041 1118.6589 1118.6589 22000 -13812.629 -13812.629 -13984.703 -13984.703 332.88716 332.88716 47905.461 47905.461 2949.0547 2949.0547 Loop time of 19.176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.327 hours/ns, 52.149 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06652 | 0.06652 | 0.06652 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42112 | 0.42112 | 0.42112 | 0.0 | 2.20 Other | | 0.01993 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514580 ave 514580 max 514580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514580 Ave neighs/atom = 128.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.78836952314, Press = 3.05926100723208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13812.629 -13812.629 -13984.703 -13984.703 332.88716 332.88716 47905.461 47905.461 2949.0547 2949.0547 23000 -13810.479 -13810.479 -13981.439 -13981.439 330.73368 330.73368 47976.915 47976.915 1249.0125 1249.0125 Loop time of 19.27 on 1 procs for 1000 steps with 4000 atoms Performance: 4.484 ns/day, 5.353 hours/ns, 51.894 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.864 | 18.864 | 18.864 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24656 | 0.24656 | 0.24656 | 0.0 | 1.28 Other | | 0.05974 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516976 ave 516976 max 516976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516976 Ave neighs/atom = 129.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.838946506137, Press = 3.78695880162824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13810.479 -13810.479 -13981.439 -13981.439 330.73368 330.73368 47976.915 47976.915 1249.0125 1249.0125 24000 -13810.484 -13810.484 -13982.402 -13982.402 332.58694 332.58694 48023.414 48023.414 -82.216943 -82.216943 Loop time of 19.8697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.519 hours/ns, 50.328 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.37 | 19.37 | 19.37 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040229 | 0.040229 | 0.040229 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43961 | 0.43961 | 0.43961 | 0.0 | 2.21 Other | | 0.02018 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515660 ave 515660 max 515660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515660 Ave neighs/atom = 128.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.855207560645, Press = 2.42697278848943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13810.484 -13810.484 -13982.402 -13982.402 332.58694 332.58694 48023.414 48023.414 -82.216943 -82.216943 25000 -13812.376 -13812.376 -13984.676 -13984.676 333.32633 333.32633 48042.684 48042.684 -863.49192 -863.49192 Loop time of 18.8527 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.043 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.415 | 18.415 | 18.415 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081914 | 0.081914 | 0.081914 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33634 | 0.33634 | 0.33634 | 0.0 | 1.78 Other | | 0.01975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515346 ave 515346 max 515346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515346 Ave neighs/atom = 128.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.843075322292, Press = 0.982362219698673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13812.376 -13812.376 -13984.676 -13984.676 333.32633 333.32633 48042.684 48042.684 -863.49192 -863.49192 26000 -13805.308 -13805.308 -13981.042 -13981.042 339.97003 339.97003 48063.421 48063.421 -1010.2617 -1010.2617 Loop time of 19.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.935 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.757 | 18.757 | 18.757 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12022 | 0.12022 | 0.12022 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31804 | 0.31804 | 0.31804 | 0.0 | 1.65 Other | | 0.05987 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515198 ave 515198 max 515198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515198 Ave neighs/atom = 128.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.840532335714, Press = 0.585598071522592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13805.308 -13805.308 -13981.042 -13981.042 339.97003 339.97003 48063.421 48063.421 -1010.2617 -1010.2617 27000 -13811.993 -13811.993 -13984.341 -13984.341 333.41911 333.41911 48078.762 48078.762 -1847.4799 -1847.4799 Loop time of 16.7508 on 1 procs for 1000 steps with 4000 atoms Performance: 5.158 ns/day, 4.653 hours/ns, 59.699 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.401 | 16.401 | 16.401 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05983 | 0.05983 | 0.05983 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25012 | 0.25012 | 0.25012 | 0.0 | 1.49 Other | | 0.03977 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514626 ave 514626 max 514626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514626 Ave neighs/atom = 128.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.862085828479, Press = -1.67420854002258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13811.993 -13811.993 -13984.341 -13984.341 333.41911 333.41911 48078.762 48078.762 -1847.4799 -1847.4799 28000 -13806.168 -13806.168 -13982.235 -13982.235 340.61241 340.61241 48043.745 48043.745 -486.81454 -486.81454 Loop time of 16.6319 on 1 procs for 1000 steps with 4000 atoms Performance: 5.195 ns/day, 4.620 hours/ns, 60.125 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.134 | 16.134 | 16.134 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060067 | 0.060067 | 0.060067 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35807 | 0.35807 | 0.35807 | 0.0 | 2.15 Other | | 0.07979 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514526 ave 514526 max 514526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514526 Ave neighs/atom = 128.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.822874839107, Press = -2.94459212219735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13806.168 -13806.168 -13982.235 -13982.235 340.61241 340.61241 48043.745 48043.745 -486.81454 -486.81454 29000 -13814.214 -13814.214 -13984.278 -13984.278 328.99978 328.99978 47984.49 47984.49 782.14975 782.14975 Loop time of 17.117 on 1 procs for 1000 steps with 4000 atoms Performance: 5.048 ns/day, 4.755 hours/ns, 58.421 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.57 | 16.57 | 16.57 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42696 | 0.42696 | 0.42696 | 0.0 | 2.49 Other | | 0.07978 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515152 ave 515152 max 515152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515152 Ave neighs/atom = 128.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.716318407212, Press = -0.468826003286516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13814.214 -13814.214 -13984.278 -13984.278 328.99978 328.99978 47984.49 47984.49 782.14975 782.14975 30000 -13811.809 -13811.809 -13981.504 -13981.504 328.28646 328.28646 47982.998 47982.998 1075.3997 1075.3997 Loop time of 16.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 5.310 ns/day, 4.520 hours/ns, 61.457 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.903 | 15.903 | 15.903 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039938 | 0.039938 | 0.039938 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2882 | 0.2882 | 0.2882 | 0.0 | 1.77 Other | | 0.04 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515696 ave 515696 max 515696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515696 Ave neighs/atom = 128.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.699404894524, Press = -0.0379836677838048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13811.809 -13811.809 -13981.504 -13981.504 328.28646 328.28646 47982.998 47982.998 1075.3997 1075.3997 31000 -13804.646 -13804.646 -13980.56 -13980.56 340.31802 340.31802 48002.9 48002.9 767.87426 767.87426 Loop time of 16.7951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.665 hours/ns, 59.541 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.445 | 16.445 | 16.445 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039841 | 0.039841 | 0.039841 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27063 | 0.27063 | 0.27063 | 0.0 | 1.61 Other | | 0.03975 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515502 ave 515502 max 515502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515502 Ave neighs/atom = 128.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.725631566063, Press = 1.40794630071629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13804.646 -13804.646 -13980.56 -13980.56 340.31802 340.31802 48002.9 48002.9 767.87426 767.87426 32000 -13810.328 -13810.328 -13980.59 -13980.59 329.38493 329.38493 47978.925 47978.925 1270.173 1270.173 Loop time of 16.6508 on 1 procs for 1000 steps with 4000 atoms Performance: 5.189 ns/day, 4.625 hours/ns, 60.057 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.175 | 16.175 | 16.175 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31537 | 0.31537 | 0.31537 | 0.0 | 1.89 Other | | 0.05994 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515560 ave 515560 max 515560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515560 Ave neighs/atom = 128.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.775095866257, Press = 2.71167581643032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13810.328 -13810.328 -13980.59 -13980.59 329.38493 329.38493 47978.925 47978.925 1270.173 1270.173 33000 -13810.065 -13810.065 -13981.697 -13981.697 332.0336 332.0336 48032.501 48032.501 -281.09923 -281.09923 Loop time of 19.4393 on 1 procs for 1000 steps with 4000 atoms Performance: 4.445 ns/day, 5.400 hours/ns, 51.442 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.979 | 18.979 | 18.979 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080465 | 0.080465 | 0.080465 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34006 | 0.34006 | 0.34006 | 0.0 | 1.75 Other | | 0.03995 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515086 ave 515086 max 515086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515086 Ave neighs/atom = 128.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.748957472351, Press = 3.9096741635841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13810.065 -13810.065 -13981.697 -13981.697 332.0336 332.0336 48032.501 48032.501 -281.09923 -281.09923 34000 -13809.395 -13809.395 -13983.903 -13983.903 337.59799 337.59799 48050.718 48050.718 -939.13178 -939.13178 Loop time of 20.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 4.319 ns/day, 5.557 hours/ns, 49.990 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079254 | 0.079254 | 0.079254 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34484 | 0.34484 | 0.34484 | 0.0 | 1.72 Other | | 0.03963 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515216 ave 515216 max 515216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515216 Ave neighs/atom = 128.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.735695604352, Press = 1.32645870898204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13809.395 -13809.395 -13983.903 -13983.903 337.59799 337.59799 48050.718 48050.718 -939.13178 -939.13178 35000 -13803.585 -13803.585 -13976.678 -13976.678 334.85968 334.85968 48050.502 48050.502 -226.44373 -226.44373 Loop time of 20.5716 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.611 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.029 | 20.029 | 20.029 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070138 | 0.070138 | 0.070138 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43254 | 0.43254 | 0.43254 | 0.0 | 2.10 Other | | 0.04011 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515236 ave 515236 max 515236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515236 Ave neighs/atom = 128.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.748357848428, Press = 0.276932878630436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13803.585 -13803.585 -13976.678 -13976.678 334.85968 334.85968 48050.502 48050.502 -226.44373 -226.44373 36000 -13808.372 -13808.372 -13981.809 -13981.809 335.52425 335.52425 48051.163 48051.163 -778.87507 -778.87507 Loop time of 19.8129 on 1 procs for 1000 steps with 4000 atoms Performance: 4.361 ns/day, 5.504 hours/ns, 50.472 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11942 | 0.11942 | 0.11942 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32612 | 0.32612 | 0.32612 | 0.0 | 1.65 Other | | 0.05992 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514326 ave 514326 max 514326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514326 Ave neighs/atom = 128.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.774761308879, Press = -0.729332287806646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13808.372 -13808.372 -13981.809 -13981.809 335.52425 335.52425 48051.163 48051.163 -778.87507 -778.87507 37000 -13810.287 -13810.287 -13981.487 -13981.487 331.19754 331.19754 48034.399 48034.399 -327.55741 -327.55741 Loop time of 19.9499 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.542 hours/ns, 50.126 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.594 | 19.594 | 19.594 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039882 | 0.039882 | 0.039882 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29642 | 0.29642 | 0.29642 | 0.0 | 1.49 Other | | 0.01949 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514532 ave 514532 max 514532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514532 Ave neighs/atom = 128.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.717410060226, Press = -1.87751503128936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13810.287 -13810.287 -13981.487 -13981.487 331.19754 331.19754 48034.399 48034.399 -327.55741 -327.55741 38000 -13812.614 -13812.614 -13981.882 -13981.882 327.4606 327.4606 47959.461 47959.461 1707.9461 1707.9461 Loop time of 20.1602 on 1 procs for 1000 steps with 4000 atoms Performance: 4.286 ns/day, 5.600 hours/ns, 49.603 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.713 | 19.713 | 19.713 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059984 | 0.059984 | 0.059984 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36731 | 0.36731 | 0.36731 | 0.0 | 1.82 Other | | 0.01986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514792 ave 514792 max 514792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514792 Ave neighs/atom = 128.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.688432222669, Press = -1.84112359738668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13812.614 -13812.614 -13981.882 -13981.882 327.4606 327.4606 47959.461 47959.461 1707.9461 1707.9461 39000 -13803.665 -13803.665 -13979.563 -13979.563 340.28562 340.28562 47965.382 47965.382 1980.1783 1980.1783 Loop time of 19.8551 on 1 procs for 1000 steps with 4000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.365 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.428 | 19.428 | 19.428 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078678 | 0.078678 | 0.078678 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30828 | 0.30828 | 0.30828 | 0.0 | 1.55 Other | | 0.04003 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515830 ave 515830 max 515830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515830 Ave neighs/atom = 128.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.713808966929, Press = -0.159881688950634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13803.665 -13803.665 -13979.563 -13979.563 340.28562 340.28562 47965.382 47965.382 1980.1783 1980.1783 40000 -13813.684 -13813.684 -13982.686 -13982.686 326.94502 326.94502 47966.033 47966.033 1414.9844 1414.9844 Loop time of 19.9946 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.013 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.528 | 19.528 | 19.528 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28638 | 0.28638 | 0.28638 | 0.0 | 1.43 Other | | 0.07988 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515902 ave 515902 max 515902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515902 Ave neighs/atom = 128.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.70951438354, Press = 0.746680352521184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13813.684 -13813.684 -13982.686 -13982.686 326.94502 326.94502 47966.033 47966.033 1414.9844 1414.9844 41000 -13809.736 -13809.736 -13981.486 -13981.486 332.26193 332.26193 48002.89 48002.89 586.05034 586.05034 Loop time of 19.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.151 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.382 | 19.382 | 19.382 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37783 | 0.37783 | 0.37783 | 0.0 | 1.89 Other | | 0.05991 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516030 ave 516030 max 516030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516030 Ave neighs/atom = 129.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.707917604381, Press = 1.28258218491894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13809.736 -13809.736 -13981.486 -13981.486 332.26193 332.26193 48002.89 48002.89 586.05034 586.05034 42000 -13805.77 -13805.77 -13979.47 -13979.47 336.0354 336.0354 48038.254 48038.254 -147.60365 -147.60365 Loop time of 19.8044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.494 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.407 | 19.407 | 19.407 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099824 | 0.099824 | 0.099824 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27772 | 0.27772 | 0.27772 | 0.0 | 1.40 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515342 ave 515342 max 515342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515342 Ave neighs/atom = 128.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.684616046655, Press = 1.86176769388139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13805.77 -13805.77 -13979.47 -13979.47 336.0354 336.0354 48038.254 48038.254 -147.60365 -147.60365 43000 -13814.716 -13814.716 -13985.397 -13985.397 330.1933 330.1933 48090.297 48090.297 -2267.5665 -2267.5665 Loop time of 18.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 4.572 ns/day, 5.250 hours/ns, 52.911 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1203 | 0.1203 | 0.1203 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28816 | 0.28816 | 0.28816 | 0.0 | 1.52 Other | | 0.07997 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514638 ave 514638 max 514638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514638 Ave neighs/atom = 128.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.672615372047, Press = 2.32623029455577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13814.716 -13814.716 -13985.397 -13985.397 330.1933 330.1933 48090.297 48090.297 -2267.5665 -2267.5665 44000 -13804.024 -13804.024 -13981.381 -13981.381 343.10941 343.10941 48107.36 48107.36 -2256.4016 -2256.4016 Loop time of 20.1937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.520 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.628 | 19.628 | 19.628 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40612 | 0.40612 | 0.40612 | 0.0 | 2.01 Other | | 0.01957 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514470 ave 514470 max 514470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514470 Ave neighs/atom = 128.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.658141646217, Press = 0.638618414680117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13804.024 -13804.024 -13981.381 -13981.381 343.10941 343.10941 48107.36 48107.36 -2256.4016 -2256.4016 45000 -13811.635 -13811.635 -13981.35 -13981.35 328.32445 328.32445 48050.3 48050.3 -820.72777 -820.72777 Loop time of 19.0824 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.404 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.608 | 18.608 | 18.608 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079904 | 0.079904 | 0.079904 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34615 | 0.34615 | 0.34615 | 0.0 | 1.81 Other | | 0.04838 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513808 ave 513808 max 513808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513808 Ave neighs/atom = 128.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.645516794819, Press = -0.202108446150007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13811.635 -13811.635 -13981.35 -13981.35 328.32445 328.32445 48050.3 48050.3 -820.72777 -820.72777 46000 -13807.356 -13807.356 -13979.817 -13979.817 333.63737 333.63737 48015.976 48015.976 425.06221 425.06221 Loop time of 18.3501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.708 ns/day, 5.097 hours/ns, 54.496 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039449 | 0.039449 | 0.039449 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32658 | 0.32658 | 0.32658 | 0.0 | 1.78 Other | | 0.02769 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514494 ave 514494 max 514494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514494 Ave neighs/atom = 128.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.579755811718, Press = -0.556891318135779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13807.356 -13807.356 -13979.817 -13979.817 333.63737 333.63737 48015.976 48015.976 425.06221 425.06221 47000 -13812.634 -13812.634 -13984.002 -13984.002 331.52368 331.52368 47981.718 47981.718 868.49437 868.49437 Loop time of 17.6532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.894 ns/day, 4.904 hours/ns, 56.647 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34656 | 0.34656 | 0.34656 | 0.0 | 1.96 Other | | 0.03967 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515414 ave 515414 max 515414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515414 Ave neighs/atom = 128.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.540654099984, Press = -0.131187537651052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13812.634 -13812.634 -13984.002 -13984.002 331.52368 331.52368 47981.718 47981.718 868.49437 868.49437 48000 -13809.773 -13809.773 -13982.863 -13982.863 334.8543 334.8543 47917.355 47917.355 2823.9297 2823.9297 Loop time of 18.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 4.672 ns/day, 5.137 hours/ns, 54.076 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.048 | 18.048 | 18.048 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059847 | 0.059847 | 0.059847 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3654 | 0.3654 | 0.3654 | 0.0 | 1.98 Other | | 0.01969 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515990 ave 515990 max 515990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515990 Ave neighs/atom = 128.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.512740129995, Press = 0.275033216121729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13809.773 -13809.773 -13982.863 -13982.863 334.8543 334.8543 47917.355 47917.355 2823.9297 2823.9297 49000 -13811.925 -13811.925 -13982.536 -13982.536 330.05909 330.05909 47919.259 47919.259 2816.4863 2816.4863 Loop time of 17.614 on 1 procs for 1000 steps with 4000 atoms Performance: 4.905 ns/day, 4.893 hours/ns, 56.773 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14029 | 0.14029 | 0.14029 | 0.0 | 0.80 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45807 | 0.45807 | 0.45807 | 0.0 | 2.60 Other | | 0.06001 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516496 ave 516496 max 516496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516496 Ave neighs/atom = 129.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448261793404, Press = 1.5038902099885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13811.925 -13811.925 -13982.536 -13982.536 330.05909 330.05909 47919.259 47919.259 2816.4863 2816.4863 50000 -13811.764 -13811.764 -13983.813 -13983.813 332.84072 332.84072 47987.367 47987.367 766.95931 766.95931 Loop time of 17.9097 on 1 procs for 1000 steps with 4000 atoms Performance: 4.824 ns/day, 4.975 hours/ns, 55.836 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060054 | 0.060054 | 0.060054 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31853 | 0.31853 | 0.31853 | 0.0 | 1.78 Other | | 0.05993 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516604 ave 516604 max 516604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516604 Ave neighs/atom = 129.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.441300891783, Press = 1.70292845754622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13811.764 -13811.764 -13983.813 -13983.813 332.84072 332.84072 47987.367 47987.367 766.95931 766.95931 51000 -13812.402 -13812.402 -13984.994 -13984.994 333.89121 333.89121 48023.093 48023.093 -345.01592 -345.01592 Loop time of 17.7756 on 1 procs for 1000 steps with 4000 atoms Performance: 4.861 ns/day, 4.938 hours/ns, 56.257 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.368 | 17.368 | 17.368 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080498 | 0.080498 | 0.080498 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2867 | 0.2867 | 0.2867 | 0.0 | 1.61 Other | | 0.04008 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516424 ave 516424 max 516424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516424 Ave neighs/atom = 129.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436829138622, Press = 1.43640719254469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13812.402 -13812.402 -13984.994 -13984.994 333.89121 333.89121 48023.093 48023.093 -345.01592 -345.01592 52000 -13813.278 -13813.278 -13986.113 -13986.113 334.36099 334.36099 48053.003 48053.003 -1313.0747 -1313.0747 Loop time of 17.6386 on 1 procs for 1000 steps with 4000 atoms Performance: 4.898 ns/day, 4.900 hours/ns, 56.694 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.175 | 17.175 | 17.175 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31526 | 0.31526 | 0.31526 | 0.0 | 1.79 Other | | 0.03951 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515456 ave 515456 max 515456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515456 Ave neighs/atom = 128.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447024598567, Press = 0.635093445016003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13813.278 -13813.278 -13986.113 -13986.113 334.36099 334.36099 48053.003 48053.003 -1313.0747 -1313.0747 53000 -13806.505 -13806.505 -13979.686 -13979.686 335.03206 335.03206 48054.38 48054.38 -664.51688 -664.51688 Loop time of 16.8336 on 1 procs for 1000 steps with 4000 atoms Performance: 5.133 ns/day, 4.676 hours/ns, 59.405 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.389 | 16.389 | 16.389 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059781 | 0.059781 | 0.059781 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34538 | 0.34538 | 0.34538 | 0.0 | 2.05 Other | | 0.03967 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514834 ave 514834 max 514834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514834 Ave neighs/atom = 128.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.453499796121, Press = 0.0161392599687111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13806.505 -13806.505 -13979.686 -13979.686 335.03206 335.03206 48054.38 48054.38 -664.51688 -664.51688 54000 -13812.717 -13812.717 -13984.06 -13984.06 331.4744 331.4744 48031.179 48031.179 -517.61604 -517.61604 Loop time of 17.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 5.050 ns/day, 4.753 hours/ns, 58.443 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.704 | 16.704 | 16.704 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080035 | 0.080035 | 0.080035 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30695 | 0.30695 | 0.30695 | 0.0 | 1.79 Other | | 0.01981 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514758 ave 514758 max 514758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514758 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.479245402833, Press = -0.532870940572492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13812.717 -13812.717 -13984.06 -13984.06 331.4744 331.4744 48031.179 48031.179 -517.61604 -517.61604 55000 -13807.823 -13807.823 -13982.641 -13982.641 338.19605 338.19605 48010.2 48010.2 329.58162 329.58162 Loop time of 15.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 5.681 ns/day, 4.225 hours/ns, 65.750 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.839 | 14.839 | 14.839 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079786 | 0.079786 | 0.079786 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26977 | 0.26977 | 0.26977 | 0.0 | 1.77 Other | | 0.02063 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515164 ave 515164 max 515164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515164 Ave neighs/atom = 128.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.485495673379, Press = -0.752353862816424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13807.823 -13807.823 -13982.641 -13982.641 338.19605 338.19605 48010.2 48010.2 329.58162 329.58162 56000 -13813.226 -13813.226 -13983.76 -13983.76 329.90898 329.90898 47953.978 47953.978 1717.0205 1717.0205 Loop time of 16.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 5.160 ns/day, 4.652 hours/ns, 59.717 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.178 | 16.178 | 16.178 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099754 | 0.099754 | 0.099754 | 0.0 | 0.60 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.42789 | 0.42789 | 0.42789 | 0.0 | 2.56 Other | | 0.0398 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515400 ave 515400 max 515400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515400 Ave neighs/atom = 128.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480604389336, Press = -0.148942857545734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13813.226 -13813.226 -13983.76 -13983.76 329.90898 329.90898 47953.978 47953.978 1717.0205 1717.0205 57000 -13810.042 -13810.042 -13981.902 -13981.902 332.47416 332.47416 47986.098 47986.098 993.80316 993.80316 Loop time of 16.1385 on 1 procs for 1000 steps with 4000 atoms Performance: 5.354 ns/day, 4.483 hours/ns, 61.964 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.637 | 15.637 | 15.637 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10267 | 0.10267 | 0.10267 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36891 | 0.36891 | 0.36891 | 0.0 | 2.29 Other | | 0.02989 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516152 ave 516152 max 516152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516152 Ave neighs/atom = 129.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470052983615, Press = 0.596438460698243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13810.042 -13810.042 -13981.902 -13981.902 332.47416 332.47416 47986.098 47986.098 993.80316 993.80316 58000 -13810.413 -13810.413 -13983.371 -13983.371 334.59939 334.59939 48004.973 48004.973 411.38304 411.38304 Loop time of 16.208 on 1 procs for 1000 steps with 4000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.698 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079716 | 0.079716 | 0.079716 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32592 | 0.32592 | 0.32592 | 0.0 | 2.01 Other | | 0.01965 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515678 ave 515678 max 515678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515678 Ave neighs/atom = 128.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4996290586, Press = 0.507234230696789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13810.413 -13810.413 -13983.371 -13983.371 334.59939 334.59939 48004.973 48004.973 411.38304 411.38304 59000 -13810.292 -13810.292 -13979.628 -13979.628 327.59169 327.59169 48011.437 48011.437 457.56573 457.56573 Loop time of 15.83 on 1 procs for 1000 steps with 4000 atoms Performance: 5.458 ns/day, 4.397 hours/ns, 63.171 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.404 | 15.404 | 15.404 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11982 | 0.11982 | 0.11982 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28585 | 0.28585 | 0.28585 | 0.0 | 1.81 Other | | 0.01998 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515860 ave 515860 max 515860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515860 Ave neighs/atom = 128.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519287832917, Press = 0.503978802496955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13810.292 -13810.292 -13979.628 -13979.628 327.59169 327.59169 48011.437 48011.437 457.56573 457.56573 60000 -13809.857 -13809.857 -13984.479 -13984.479 337.81865 337.81865 48025.511 48025.511 -297.88963 -297.88963 Loop time of 14.2256 on 1 procs for 1000 steps with 4000 atoms Performance: 6.074 ns/day, 3.952 hours/ns, 70.296 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.912 | 13.912 | 13.912 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069607 | 0.069607 | 0.069607 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22407 | 0.22407 | 0.22407 | 0.0 | 1.58 Other | | 0.01954 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514984 ave 514984 max 514984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514984 Ave neighs/atom = 128.746 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.549615041508, Press = 0.62676716847367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13809.857 -13809.857 -13984.479 -13984.479 337.81865 337.81865 48025.511 48025.511 -297.88963 -297.88963 61000 -13807.361 -13807.361 -13981.792 -13981.792 337.44889 337.44889 48051.917 48051.917 -820.14713 -820.14713 Loop time of 15.6757 on 1 procs for 1000 steps with 4000 atoms Performance: 5.512 ns/day, 4.354 hours/ns, 63.793 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.248 | 15.248 | 15.248 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26723 | 0.26723 | 0.26723 | 0.0 | 1.70 Other | | 0.05985 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515372 ave 515372 max 515372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515372 Ave neighs/atom = 128.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.549914886507, Press = 0.765040324039806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13807.361 -13807.361 -13981.792 -13981.792 337.44889 337.44889 48051.917 48051.917 -820.14713 -820.14713 62000 -13811.05 -13811.05 -13982.128 -13982.128 330.9629 330.9629 48059.525 48059.525 -1095.237 -1095.237 Loop time of 14.2481 on 1 procs for 1000 steps with 4000 atoms Performance: 6.064 ns/day, 3.958 hours/ns, 70.185 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039683 | 0.039683 | 0.039683 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24794 | 0.24794 | 0.24794 | 0.0 | 1.74 Other | | 0.02006 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514418 ave 514418 max 514418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514418 Ave neighs/atom = 128.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.541845045181, Press = 0.493888070976336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13811.05 -13811.05 -13982.128 -13982.128 330.9629 330.9629 48059.525 48059.525 -1095.237 -1095.237 63000 -13806.836 -13806.836 -13980.559 -13980.559 336.07992 336.07992 48114.86 48114.86 -2381.2328 -2381.2328 Loop time of 13.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 6.597 ns/day, 3.638 hours/ns, 76.349 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.827 | 12.827 | 12.827 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042763 | 0.042763 | 0.042763 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18836 | 0.18836 | 0.18836 | 0.0 | 1.44 Other | | 0.03983 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514952 ave 514952 max 514952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514952 Ave neighs/atom = 128.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561397324678, Press = 0.117688997293159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13806.836 -13806.836 -13980.559 -13980.559 336.07992 336.07992 48114.86 48114.86 -2381.2328 -2381.2328 64000 -13804.488 -13804.488 -13979.141 -13979.141 337.87901 337.87901 48094.21 48094.21 -1713.8838 -1713.8838 Loop time of 13.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.246 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.98 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.76 Other | | 0.05955 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513886 ave 513886 max 513886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513886 Ave neighs/atom = 128.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.564424417265, Press = -0.367065584093989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13804.488 -13804.488 -13979.141 -13979.141 337.87901 337.87901 48094.21 48094.21 -1713.8838 -1713.8838 65000 -13807.794 -13807.794 -13978.426 -13978.426 330.09988 330.09988 48048.701 48048.701 -423.72221 -423.72221 Loop time of 12.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.642 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.249 | 12.249 | 12.249 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039932 | 0.039932 | 0.039932 | 0.0 | 0.32 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2471 | 0.2471 | 0.2471 | 0.0 | 1.97 Other | | 0.0198 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513842 ave 513842 max 513842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513842 Ave neighs/atom = 128.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.56541968384, Press = -0.114889797363194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13807.794 -13807.794 -13978.426 -13978.426 330.09988 330.09988 48048.701 48048.701 -423.72221 -423.72221 66000 -13807.791 -13807.791 -13981.267 -13981.267 335.60121 335.60121 48020.735 48020.735 168.65616 168.65616 Loop time of 14.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.892 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.982 | 13.982 | 13.982 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039556 | 0.039556 | 0.039556 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24609 | 0.24609 | 0.24609 | 0.0 | 1.72 Other | | 0.03966 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514184 ave 514184 max 514184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514184 Ave neighs/atom = 128.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.555145766732, Press = 0.0549771903030107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13807.791 -13807.791 -13981.267 -13981.267 335.60121 335.60121 48020.735 48020.735 168.65616 168.65616 67000 -13810.578 -13810.578 -13983.286 -13983.286 334.11443 334.11443 47980.623 47980.623 995.4445 995.4445 Loop time of 14.0938 on 1 procs for 1000 steps with 4000 atoms Performance: 6.130 ns/day, 3.915 hours/ns, 70.953 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039606 | 0.039606 | 0.039606 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24483 | 0.24483 | 0.24483 | 0.0 | 1.74 Other | | 0.01961 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515492 ave 515492 max 515492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515492 Ave neighs/atom = 128.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.54117617192, Press = 0.230713783610335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13810.578 -13810.578 -13983.286 -13983.286 334.11443 334.11443 47980.623 47980.623 995.4445 995.4445 68000 -13814.157 -13814.157 -13988.06 -13988.06 336.42673 336.42673 47916.936 47916.936 2301.6629 2301.6629 Loop time of 14.4746 on 1 procs for 1000 steps with 4000 atoms Performance: 5.969 ns/day, 4.021 hours/ns, 69.087 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039681 | 0.039681 | 0.039681 | 0.0 | 0.27 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.26457 | 0.26457 | 0.26457 | 0.0 | 1.83 Other | | 0.03952 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515908 ave 515908 max 515908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515908 Ave neighs/atom = 128.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518975248583, Press = 0.772989864776057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13814.157 -13814.157 -13988.06 -13988.06 336.42673 336.42673 47916.936 47916.936 2301.6629 2301.6629 69000 -13810.443 -13810.443 -13980.215 -13980.215 328.43489 328.43489 47973.967 47973.967 1455.7205 1455.7205 Loop time of 13.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 72.008 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.562 | 13.562 | 13.562 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080144 | 0.080144 | 0.080144 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22545 | 0.22545 | 0.22545 | 0.0 | 1.62 Other | | 0.01979 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517628 ave 517628 max 517628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517628 Ave neighs/atom = 129.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518204314078, Press = 1.18068114006518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13810.443 -13810.443 -13980.215 -13980.215 328.43489 328.43489 47973.967 47973.967 1455.7205 1455.7205 70000 -13809.373 -13809.373 -13980.615 -13980.615 331.27896 331.27896 48029.878 48029.878 -118.86118 -118.86118 Loop time of 13.6064 on 1 procs for 1000 steps with 4000 atoms Performance: 6.350 ns/day, 3.780 hours/ns, 73.495 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2697 | 0.2697 | 0.2697 | 0.0 | 1.98 Other | | 0.03991 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515638 ave 515638 max 515638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515638 Ave neighs/atom = 128.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.504194657869, Press = 1.01138588099129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13809.373 -13809.373 -13980.615 -13980.615 331.27896 331.27896 48029.878 48029.878 -118.86118 -118.86118 71000 -13810.259 -13810.259 -13980.065 -13980.065 328.50161 328.50161 48049.051 48049.051 -642.98452 -642.98452 Loop time of 12.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 6.914 ns/day, 3.471 hours/ns, 80.020 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.219 | 12.219 | 12.219 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 1.33 Other | | 0.07178 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514538 ave 514538 max 514538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514538 Ave neighs/atom = 128.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.482274294755, Press = 0.476425103288569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13810.259 -13810.259 -13980.065 -13980.065 328.50161 328.50161 48049.051 48049.051 -642.98452 -642.98452 72000 -13810.184 -13810.184 -13980.211 -13980.211 328.92876 328.92876 48081.002 48081.002 -1546.9878 -1546.9878 Loop time of 13.0479 on 1 procs for 1000 steps with 4000 atoms Performance: 6.622 ns/day, 3.624 hours/ns, 76.641 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060091 | 0.060091 | 0.060091 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21507 | 0.21507 | 0.21507 | 0.0 | 1.65 Other | | 0.01958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514342 ave 514342 max 514342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514342 Ave neighs/atom = 128.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439550899491, Press = 0.133959652743766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13810.184 -13810.184 -13980.211 -13980.211 328.92876 328.92876 48081.002 48081.002 -1546.9878 -1546.9878 73000 -13813.291 -13813.291 -13983.93 -13983.93 330.11317 330.11317 48056.232 48056.232 -1160.5246 -1160.5246 Loop time of 14.0633 on 1 procs for 1000 steps with 4000 atoms Performance: 6.144 ns/day, 3.906 hours/ns, 71.107 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.731 | 13.731 | 13.731 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079505 | 0.079505 | 0.079505 | 0.0 | 0.57 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 1.66 Other | | 0.01947 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513912 ave 513912 max 513912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513912 Ave neighs/atom = 128.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.42445658213, Press = -0.338731116233734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13813.291 -13813.291 -13983.93 -13983.93 330.11317 330.11317 48056.232 48056.232 -1160.5246 -1160.5246 74000 -13806.236 -13806.236 -13980.623 -13980.623 337.36343 337.36343 48038.119 48038.119 -254.31352 -254.31352 Loop time of 10.7134 on 1 procs for 1000 steps with 4000 atoms Performance: 8.065 ns/day, 2.976 hours/ns, 93.341 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20256 | 0.20256 | 0.20256 | 0.0 | 1.89 Other | | 0.0194 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515178 ave 515178 max 515178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515178 Ave neighs/atom = 128.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426326106384, Press = -0.443222548352941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13806.236 -13806.236 -13980.623 -13980.623 337.36343 337.36343 48038.119 48038.119 -254.31352 -254.31352 75000 -13812.444 -13812.444 -13983.773 -13983.773 331.44885 331.44885 47982.758 47982.758 950.80592 950.80592 Loop time of 13.3119 on 1 procs for 1000 steps with 4000 atoms Performance: 6.490 ns/day, 3.698 hours/ns, 75.121 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.927 | 12.927 | 12.927 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079719 | 0.079719 | 0.079719 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24542 | 0.24542 | 0.24542 | 0.0 | 1.84 Other | | 0.05964 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514622 ave 514622 max 514622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514622 Ave neighs/atom = 128.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.430888514426, Press = -0.441163276603434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13812.444 -13812.444 -13983.773 -13983.773 331.44885 331.44885 47982.758 47982.758 950.80592 950.80592 76000 -13811.81 -13811.81 -13984.968 -13984.968 334.98586 334.98586 47970.728 47970.728 1086.0255 1086.0255 Loop time of 12.0116 on 1 procs for 1000 steps with 4000 atoms Performance: 7.193 ns/day, 3.337 hours/ns, 83.253 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.707 | 11.707 | 11.707 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07979 | 0.07979 | 0.07979 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20454 | 0.20454 | 0.20454 | 0.0 | 1.70 Other | | 0.01991 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516240 ave 516240 max 516240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516240 Ave neighs/atom = 129.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.408403434061, Press = 0.188441955516141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13811.81 -13811.81 -13984.968 -13984.968 334.98586 334.98586 47970.728 47970.728 1086.0255 1086.0255 77000 -13812.157 -13812.157 -13982.001 -13982.001 328.57522 328.57522 47970.691 47970.691 1378.4701 1378.4701 Loop time of 11.8627 on 1 procs for 1000 steps with 4000 atoms Performance: 7.283 ns/day, 3.295 hours/ns, 84.298 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039322 | 0.039322 | 0.039322 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20397 | 0.20397 | 0.20397 | 0.0 | 1.72 Other | | 0.01941 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516606 ave 516606 max 516606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516606 Ave neighs/atom = 129.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.396585747662, Press = 0.674607068497546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13812.157 -13812.157 -13982.001 -13982.001 328.57522 328.57522 47970.691 47970.691 1378.4701 1378.4701 78000 -13803.7 -13803.7 -13980.219 -13980.219 341.48747 341.48747 48013.077 48013.077 533.64877 533.64877 Loop time of 10.7236 on 1 procs for 1000 steps with 4000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.252 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20423 | 0.20423 | 0.20423 | 0.0 | 1.90 Other | | 0.01958 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515858 ave 515858 max 515858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515858 Ave neighs/atom = 128.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.412256970661, Press = 0.418234919648019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13803.7 -13803.7 -13980.219 -13980.219 341.48747 341.48747 48013.077 48013.077 533.64877 533.64877 79000 -13811.588 -13811.588 -13984.53 -13984.53 334.5698 334.5698 47992.85 47992.85 540.80629 540.80629 Loop time of 11.2322 on 1 procs for 1000 steps with 4000 atoms Performance: 7.692 ns/day, 3.120 hours/ns, 89.030 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.969 | 10.969 | 10.969 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039668 | 0.039668 | 0.039668 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20426 | 0.20426 | 0.20426 | 0.0 | 1.82 Other | | 0.0195 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515146 ave 515146 max 515146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515146 Ave neighs/atom = 128.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.42823489508, Press = 0.439400476922773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13811.588 -13811.588 -13984.53 -13984.53 334.5698 334.5698 47992.85 47992.85 540.80629 540.80629 80000 -13806.483 -13806.483 -13979.999 -13979.999 335.67862 335.67862 48035.767 48035.767 -138.37569 -138.37569 Loop time of 9.70339 on 1 procs for 1000 steps with 4000 atoms Performance: 8.904 ns/day, 2.695 hours/ns, 103.057 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.48 | 9.48 | 9.48 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039657 | 0.039657 | 0.039657 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16423 | 0.16423 | 0.16423 | 0.0 | 1.69 Other | | 0.01949 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516034 ave 516034 max 516034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516034 Ave neighs/atom = 129.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437842133199, Press = 0.476289573379568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13806.483 -13806.483 -13979.999 -13979.999 335.67862 335.67862 48035.767 48035.767 -138.37569 -138.37569 81000 -13811.899 -13811.899 -13983.171 -13983.171 331.33745 331.33745 48060.695 48060.695 -1191.6718 -1191.6718 Loop time of 9.93672 on 1 procs for 1000 steps with 4000 atoms Performance: 8.695 ns/day, 2.760 hours/ns, 100.637 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7151 | 9.7151 | 9.7151 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039519 | 0.039519 | 0.039519 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16262 | 0.16262 | 0.16262 | 0.0 | 1.64 Other | | 0.01944 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515016 ave 515016 max 515016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515016 Ave neighs/atom = 128.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.411721971422, Press = 0.858986996153635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13811.899 -13811.899 -13983.171 -13983.171 331.33745 331.33745 48060.695 48060.695 -1191.6718 -1191.6718 82000 -13809.766 -13809.766 -13980.531 -13980.531 330.35603 330.35603 48110.638 48110.638 -2400.0543 -2400.0543 Loop time of 10.2892 on 1 procs for 1000 steps with 4000 atoms Performance: 8.397 ns/day, 2.858 hours/ns, 97.189 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.025 | 10.025 | 10.025 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080175 | 0.080175 | 0.080175 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 1.59 Other | | 0.01964 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515164 ave 515164 max 515164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515164 Ave neighs/atom = 128.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.409641680836, Press = 0.569795000285779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13809.766 -13809.766 -13980.531 -13980.531 330.35603 330.35603 48110.638 48110.638 -2400.0543 -2400.0543 83000 -13811.607 -13811.607 -13984.774 -13984.774 335.00347 335.00347 48046.181 48046.181 -965.51845 -965.51845 Loop time of 12.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 6.666 ns/day, 3.601 hours/ns, 77.147 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.538 | 12.538 | 12.538 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089823 | 0.089823 | 0.089823 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31503 | 0.31503 | 0.31503 | 0.0 | 2.43 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513560 ave 513560 max 513560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513560 Ave neighs/atom = 128.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395074573579, Press = -0.0282449860964049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13811.607 -13811.607 -13984.774 -13984.774 335.00347 335.00347 48046.181 48046.181 -965.51845 -965.51845 84000 -13814.598 -13814.598 -13985.975 -13985.975 331.53969 331.53969 48038.33 48038.33 -842.09912 -842.09912 Loop time of 9.59142 on 1 procs for 1000 steps with 4000 atoms Performance: 9.008 ns/day, 2.664 hours/ns, 104.260 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.36 | 9.36 | 9.36 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03978 | 0.03978 | 0.03978 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17213 | 0.17213 | 0.17213 | 0.0 | 1.79 Other | | 0.01953 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515070 ave 515070 max 515070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515070 Ave neighs/atom = 128.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356206752933, Press = 0.193967695949561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13814.598 -13814.598 -13985.975 -13985.975 331.53969 331.53969 48038.33 48038.33 -842.09912 -842.09912 85000 -13812.435 -13812.435 -13985.227 -13985.227 334.27817 334.27817 48037.759 48037.759 -807.52244 -807.52244 Loop time of 8.74045 on 1 procs for 1000 steps with 4000 atoms Performance: 9.885 ns/day, 2.428 hours/ns, 114.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5181 | 8.5181 | 8.5181 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039759 | 0.039759 | 0.039759 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 1.87 Other | | 0.01926 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515318 ave 515318 max 515318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515318 Ave neighs/atom = 128.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359429723301, Press = -0.209092708229824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13812.435 -13812.435 -13985.227 -13985.227 334.27817 334.27817 48037.759 48037.759 -807.52244 -807.52244 86000 -13808.071 -13808.071 -13982.551 -13982.551 337.54355 337.54355 48020.51 48020.51 83.364399 83.364399 Loop time of 8.81858 on 1 procs for 1000 steps with 4000 atoms Performance: 9.798 ns/day, 2.450 hours/ns, 113.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5985 | 8.5985 | 8.5985 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 1.83 Other | | 0.01945 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514960 ave 514960 max 514960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514960 Ave neighs/atom = 128.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.33683561867, Press = -0.409721200684883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13808.071 -13808.071 -13982.551 -13982.551 337.54355 337.54355 48020.51 48020.51 83.364399 83.364399 87000 -13814.151 -13814.151 -13984.44 -13984.44 329.43482 329.43482 47945.447 47945.447 1840.7195 1840.7195 Loop time of 8.80574 on 1 procs for 1000 steps with 4000 atoms Performance: 9.812 ns/day, 2.446 hours/ns, 113.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5816 | 8.5816 | 8.5816 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039764 | 0.039764 | 0.039764 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.165 | 0.165 | 0.165 | 0.0 | 1.87 Other | | 0.01932 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515648 ave 515648 max 515648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515648 Ave neighs/atom = 128.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.311890897925, Press = -0.439950364558892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13814.151 -13814.151 -13984.44 -13984.44 329.43482 329.43482 47945.447 47945.447 1840.7195 1840.7195 88000 -13809.225 -13809.225 -13981.168 -13981.168 332.63445 332.63445 47949.029 47949.029 2122.411 2122.411 Loop time of 8.89887 on 1 procs for 1000 steps with 4000 atoms Performance: 9.709 ns/day, 2.472 hours/ns, 112.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6762 | 8.6762 | 8.6762 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.83 Other | | 0.01947 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516840 ave 516840 max 516840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516840 Ave neighs/atom = 129.21 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.30684790134, Press = 0.257193434933846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13809.225 -13809.225 -13981.168 -13981.168 332.63445 332.63445 47949.029 47949.029 2122.411 2122.411 89000 -13806.29 -13806.29 -13981.654 -13981.654 339.25417 339.25417 48017.118 48017.118 234.36667 234.36667 Loop time of 8.89444 on 1 procs for 1000 steps with 4000 atoms Performance: 9.714 ns/day, 2.471 hours/ns, 112.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6731 | 8.6731 | 8.6731 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039555 | 0.039555 | 0.039555 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 1.82 Other | | 0.01953 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516080 ave 516080 max 516080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516080 Ave neighs/atom = 129.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.305565678736, Press = 0.5550909195602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13806.29 -13806.29 -13981.654 -13981.654 339.25417 339.25417 48017.118 48017.118 234.36667 234.36667 90000 -13808.298 -13808.298 -13982.059 -13982.059 336.15222 336.15222 48025.074 48025.074 -112.31455 -112.31455 Loop time of 8.90562 on 1 procs for 1000 steps with 4000 atoms Performance: 9.702 ns/day, 2.474 hours/ns, 112.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6828 | 8.6828 | 8.6828 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.83 Other | | 0.01971 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515076 ave 515076 max 515076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515076 Ave neighs/atom = 128.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.310076717443, Press = 0.497307865854539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13808.298 -13808.298 -13982.059 -13982.059 336.15222 336.15222 48025.074 48025.074 -112.31455 -112.31455 91000 -13811.677 -13811.677 -13984.058 -13984.058 333.48304 333.48304 48048.904 48048.904 -1027.7599 -1027.7599 Loop time of 8.84258 on 1 procs for 1000 steps with 4000 atoms Performance: 9.771 ns/day, 2.456 hours/ns, 113.089 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.619 | 8.619 | 8.619 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039993 | 0.039993 | 0.039993 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.164 | 0.164 | 0.164 | 0.0 | 1.85 Other | | 0.01957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515054 ave 515054 max 515054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515054 Ave neighs/atom = 128.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.319629014833, Press = 0.453999795227954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13811.677 -13811.677 -13984.058 -13984.058 333.48304 333.48304 48048.904 48048.904 -1027.7599 -1027.7599 92000 -13803.85 -13803.85 -13979.09 -13979.09 339.0125 339.0125 48090.605 48090.605 -1601.4032 -1601.4032 Loop time of 8.94875 on 1 procs for 1000 steps with 4000 atoms Performance: 9.655 ns/day, 2.486 hours/ns, 111.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7267 | 8.7267 | 8.7267 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039938 | 0.039938 | 0.039938 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 1.82 Other | | 0.01959 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514972 ave 514972 max 514972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514972 Ave neighs/atom = 128.743 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48021.6854633693 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0