# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.607383415102959*${_u_distance} variable latticeconst_converted equal 3.607383415102959*1 lattice fcc ${latticeconst_converted} lattice fcc 3.60738341510296 Lattice spacing in x,y,z = 3.60738 3.60738 3.60738 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.0738 36.0738 36.0738) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000473022 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_784926969362_000-files/b'CCu_v2.bop.table' Cu Reading potential file ./SM_784926969362_000-files/b'CCu_v2.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_784926969362_000-files/b'CCu_v2.bop.table' with DATE: 2015-07-06 comm_modify cutoff 11.5 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 46943.6563417493 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*1*${_u_distance}) variable V0_metal equal 46943.6563417493/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46943.6563417493*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46943.6563417493 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.736 ghost atom cutoff = 11.5 binsize = 2.868, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -32940.128 -32940.128 -33091.661 -33091.661 293.15 293.15 46943.656 46943.656 -2190.9633 -2190.9633 1000 -32781.188 -32781.188 -32936.092 -32936.092 299.67257 299.67257 47041.366 47041.366 4032.0669 4032.0669 Loop time of 498.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.173 ns/day, 138.576 hours/ns, 2.005 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 498.3 | 498.3 | 498.3 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.36179 | 0.36179 | 0.36179 | 0.0 | 0.07 Other | | 0.04493 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -32781.188 -32781.188 -32936.092 -32936.092 299.67257 299.67257 47041.366 47041.366 4032.0669 4032.0669 2000 -32787.836 -32787.836 -32939.493 -32939.493 293.39051 293.39051 47050.546 47050.546 2286.5914 2286.5914 Loop time of 386.833 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.454 hours/ns, 2.585 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.45 | 386.45 | 386.45 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10229 | 0.10229 | 0.10229 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.25618 | 0.25618 | 0.25618 | 0.0 | 0.07 Other | | 0.02437 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286596 ave 286596 max 286596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286596 Ave neighs/atom = 71.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -32787.836 -32787.836 -32939.493 -32939.493 293.39051 293.39051 47050.546 47050.546 2286.5914 2286.5914 3000 -32789.92 -32789.92 -32934.779 -32934.779 280.23927 280.23927 47053.587 47053.587 2393.0762 2393.0762 Loop time of 395.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.883 hours/ns, 2.528 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.22 | 395.22 | 395.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14181 | 0.14181 | 0.14181 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19665 | 0.19665 | 0.19665 | 0.0 | 0.05 Other | | 0.02439 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287296 ave 287296 max 287296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287296 Ave neighs/atom = 71.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -32789.92 -32789.92 -32934.779 -32934.779 280.23927 280.23927 47053.587 47053.587 2393.0762 2393.0762 4000 -32784.001 -32784.001 -32934.339 -32934.339 290.8385 290.8385 47044.483 47044.483 3756.1426 3756.1426 Loop time of 574.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 159.468 hours/ns, 1.742 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 573.44 | 573.44 | 573.44 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38988 | 0.38988 | 0.38988 | 0.0 | 0.07 Other | | 0.08479 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287184 ave 287184 max 287184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287184 Ave neighs/atom = 71.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32784.001 -32784.001 -32934.339 -32934.339 290.8385 290.8385 47044.483 47044.483 3756.1426 3756.1426 5000 -32791.253 -32791.253 -32942.247 -32942.247 292.10907 292.10907 47042.532 47042.532 3062.4214 3062.4214 Loop time of 592.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.623 hours/ns, 1.687 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.99 | 591.99 | 591.99 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22043 | 0.22043 | 0.22043 | 0.0 | 0.04 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.34986 | 0.34986 | 0.34986 | 0.0 | 0.06 Other | | 0.07913 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286800 ave 286800 max 286800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286800 Ave neighs/atom = 71.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 290.299145868801, Press = 565.018107127625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -32791.253 -32791.253 -32942.247 -32942.247 292.10907 292.10907 47042.532 47042.532 3062.4214 3062.4214 6000 -32784.325 -32784.325 -32938.463 -32938.463 298.18967 298.18967 47049.569 47049.569 2693.1298 2693.1298 Loop time of 576.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 160.266 hours/ns, 1.733 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.41 | 576.41 | 576.41 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15276 | 0.15276 | 0.15276 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31174 | 0.31174 | 0.31174 | 0.0 | 0.05 Other | | 0.08463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287480 ave 287480 max 287480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287480 Ave neighs/atom = 71.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.994458500906, Press = 46.7870889850807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -32784.325 -32784.325 -32938.463 -32938.463 298.18967 298.18967 47049.569 47049.569 2693.1298 2693.1298 7000 -32789.005 -32789.005 -32941.905 -32941.905 295.79593 295.79593 47056.473 47056.473 1195.0859 1195.0859 Loop time of 603.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.513 hours/ns, 1.658 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.39 | 602.39 | 602.39 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18198 | 0.18198 | 0.18198 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 0.06 Other | | 0.1043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287830 ave 287830 max 287830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287830 Ave neighs/atom = 71.9575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86686390756, Press = 21.1413572629005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -32789.005 -32789.005 -32941.905 -32941.905 295.79593 295.79593 47056.473 47056.473 1195.0859 1195.0859 8000 -32792.753 -32792.753 -32943.721 -32943.721 292.05756 292.05756 47049.717 47049.717 1892.5815 1892.5815 Loop time of 663.983 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.440 hours/ns, 1.506 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.32 | 663.32 | 663.32 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10271 | 0.10271 | 0.10271 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51747 | 0.51747 | 0.51747 | 0.0 | 0.08 Other | | 0.04448 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287188 ave 287188 max 287188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287188 Ave neighs/atom = 71.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877447096164, Press = 20.8353683008238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -32792.753 -32792.753 -32943.721 -32943.721 292.05756 292.05756 47049.717 47049.717 1892.5815 1892.5815 9000 -32785.669 -32785.669 -32939.116 -32939.116 296.85459 296.85459 47050.722 47050.722 2388.9132 2388.9132 Loop time of 655.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.167 hours/ns, 1.525 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.08 | 655.08 | 655.08 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26236 | 0.26236 | 0.26236 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39257 | 0.39257 | 0.39257 | 0.0 | 0.06 Other | | 0.06422 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287344 ave 287344 max 287344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287344 Ave neighs/atom = 71.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.481552644978, Press = 15.3620470716465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -32785.669 -32785.669 -32939.116 -32939.116 296.85459 296.85459 47050.722 47050.722 2388.9132 2388.9132 10000 -32790.332 -32790.332 -32939.772 -32939.772 289.10247 289.10247 47042.903 47042.903 3301.6429 3301.6429 Loop time of 639.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.725 hours/ns, 1.563 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.11 | 639.11 | 639.11 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31262 | 0.31262 | 0.31262 | 0.0 | 0.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32152 | 0.32152 | 0.32152 | 0.0 | 0.05 Other | | 0.06447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287416 ave 287416 max 287416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287416 Ave neighs/atom = 71.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.385696918439, Press = 14.804917213882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -32790.332 -32790.332 -32939.772 -32939.772 289.10247 289.10247 47042.903 47042.903 3301.6429 3301.6429 11000 -32785.024 -32785.024 -32938.597 -32938.597 297.09789 297.09789 47041.088 47041.088 3823.6814 3823.6814 Loop time of 647.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 179.838 hours/ns, 1.545 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.68 | 646.68 | 646.68 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25199 | 0.25199 | 0.25199 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40188 | 0.40188 | 0.40188 | 0.0 | 0.06 Other | | 0.08436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287246 ave 287246 max 287246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287246 Ave neighs/atom = 71.8115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.438822160598, Press = 11.7396582013696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -32785.024 -32785.024 -32938.597 -32938.597 297.09789 297.09789 47041.088 47041.088 3823.6814 3823.6814 12000 -32788.848 -32788.848 -32939.121 -32939.121 290.71272 290.71272 47052.844 47052.844 2031.8899 2031.8899 Loop time of 727.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.064 hours/ns, 1.375 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.77 | 726.77 | 726.77 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41246 | 0.41246 | 0.41246 | 0.0 | 0.06 Other | | 0.06447 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287588 ave 287588 max 287588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287588 Ave neighs/atom = 71.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.374552503547, Press = 7.89800388834109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -32788.848 -32788.848 -32939.121 -32939.121 290.71272 290.71272 47052.844 47052.844 2031.8899 2031.8899 13000 -32784.879 -32784.879 -32934.779 -32934.779 289.99017 289.99017 47057.501 47057.501 1949.6479 1949.6479 Loop time of 781.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 217.211 hours/ns, 1.279 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 781.25 | 781.25 | 781.25 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2421 | 0.2421 | 0.2421 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.38021 | 0.38021 | 0.38021 | 0.0 | 0.05 Other | | 0.08426 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287108 ave 287108 max 287108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287108 Ave neighs/atom = 71.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.170730470662, Press = 4.91364201923238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -32784.879 -32784.879 -32934.779 -32934.779 289.99017 289.99017 47057.501 47057.501 1949.6479 1949.6479 14000 -32787.656 -32787.656 -32942.704 -32942.704 299.95076 299.95076 47063.322 47063.322 194.60339 194.60339 Loop time of 774.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.112 ns/day, 215.096 hours/ns, 1.291 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 773.59 | 773.59 | 773.59 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18197 | 0.18197 | 0.18197 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50687 | 0.50687 | 0.50687 | 0.0 | 0.07 Other | | 0.06416 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286906 ave 286906 max 286906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286906 Ave neighs/atom = 71.7265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.256139483213, Press = 4.40626924754959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -32787.656 -32787.656 -32942.704 -32942.704 299.95076 299.95076 47063.322 47063.322 194.60339 194.60339 15000 -32786.461 -32786.461 -32940.735 -32940.735 298.45276 298.45276 47055.534 47055.534 1540.1762 1540.1762 Loop time of 744.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.896 hours/ns, 1.343 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 744.12 | 744.12 | 744.12 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45354 | 0.45354 | 0.45354 | 0.0 | 0.06 Other | | 0.02422 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287038 ave 287038 max 287038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287038 Ave neighs/atom = 71.7595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.291386434367, Press = 5.47636864733861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -32786.461 -32786.461 -32940.735 -32940.735 298.45276 298.45276 47055.534 47055.534 1540.1762 1540.1762 16000 -32791.143 -32791.143 -32941.474 -32941.474 290.82497 290.82497 47043.978 47043.978 2936.809 2936.809 Loop time of 667.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 185.287 hours/ns, 1.499 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 666.32 | 666.32 | 666.32 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24266 | 0.24266 | 0.24266 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40212 | 0.40212 | 0.40212 | 0.0 | 0.06 Other | | 0.06569 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287202 ave 287202 max 287202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287202 Ave neighs/atom = 71.8005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.478512108908, Press = 7.08851663638548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -32791.143 -32791.143 -32941.474 -32941.474 290.82497 290.82497 47043.978 47043.978 2936.809 2936.809 17000 -32787.199 -32787.199 -32938.044 -32938.044 291.81877 291.81877 47045.849 47045.849 3152.9961 3152.9961 Loop time of 624.413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.448 hours/ns, 1.602 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.85 | 623.85 | 623.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21135 | 0.21135 | 0.21135 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33059 | 0.33059 | 0.33059 | 0.0 | 0.05 Other | | 0.02429 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287454 ave 287454 max 287454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287454 Ave neighs/atom = 71.8635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.497484840265, Press = 6.73365671240395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -32787.199 -32787.199 -32938.044 -32938.044 291.81877 291.81877 47045.849 47045.849 3152.9961 3152.9961 18000 -32790.559 -32790.559 -32938.57 -32938.57 286.33797 286.33797 47054.103 47054.103 1858.7581 1858.7581 Loop time of 592.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.705 hours/ns, 1.687 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 592.43 | 592.43 | 592.43 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30089 | 0.30089 | 0.30089 | 0.0 | 0.05 Other | | 0.08412 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287702 ave 287702 max 287702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287702 Ave neighs/atom = 71.9255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.408381118458, Press = 4.52369659809401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -32790.559 -32790.559 -32938.57 -32938.57 286.33797 286.33797 47054.103 47054.103 1858.7581 1858.7581 19000 -32785.317 -32785.317 -32939.471 -32939.471 298.2206 298.2206 47060.6 47060.6 966.18961 966.18961 Loop time of 595.261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.350 hours/ns, 1.680 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 594.64 | 594.64 | 594.64 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18237 | 0.18237 | 0.18237 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35264 | 0.35264 | 0.35264 | 0.0 | 0.06 Other | | 0.08259 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287132 ave 287132 max 287132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287132 Ave neighs/atom = 71.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.462651488159, Press = 3.21149110695829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -32785.317 -32785.317 -32939.471 -32939.471 298.2206 298.2206 47060.6 47060.6 966.18961 966.18961 20000 -32788.57 -32788.57 -32937.815 -32937.815 288.72514 288.72514 47055.336 47055.336 1817.5764 1817.5764 Loop time of 642.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.598 hours/ns, 1.555 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.22 | 642.22 | 642.22 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22458 | 0.22458 | 0.22458 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44162 | 0.44162 | 0.44162 | 0.0 | 0.07 Other | | 0.06428 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287266 ave 287266 max 287266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287266 Ave neighs/atom = 71.8165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.479927337876, Press = 2.95410219032075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -32788.57 -32788.57 -32937.815 -32937.815 288.72514 288.72514 47055.336 47055.336 1817.5764 1817.5764 21000 -32786.815 -32786.815 -32942.119 -32942.119 300.44675 300.44675 47051.701 47051.701 1936.9089 1936.9089 Loop time of 586.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 162.799 hours/ns, 1.706 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 585.49 | 585.49 | 585.49 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22264 | 0.22264 | 0.22264 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.05 Other | | 0.09118 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287420 ave 287420 max 287420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287420 Ave neighs/atom = 71.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.580300593591, Press = 3.77090563109635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -32786.815 -32786.815 -32942.119 -32942.119 300.44675 300.44675 47051.701 47051.701 1936.9089 1936.9089 22000 -32788.199 -32788.199 -32937.279 -32937.279 288.40596 288.40596 47038.487 47038.487 4221.2213 4221.2213 Loop time of 691.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 192.038 hours/ns, 1.446 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 690.79 | 690.79 | 690.79 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16411 | 0.16411 | 0.16411 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 0.05 Other | | 0.04421 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287638 ave 287638 max 287638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287638 Ave neighs/atom = 71.9095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.585544136988, Press = 5.60975852663893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -32788.199 -32788.199 -32937.279 -32937.279 288.40596 288.40596 47038.487 47038.487 4221.2213 4221.2213 23000 -32793.744 -32793.744 -32942.495 -32942.495 287.76729 287.76729 47046.446 47046.446 2446.2216 2446.2216 Loop time of 697.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.688 hours/ns, 1.434 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 696.52 | 696.52 | 696.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17697 | 0.17697 | 0.17697 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51736 | 0.51736 | 0.51736 | 0.0 | 0.07 Other | | 0.06477 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287618 ave 287618 max 287618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287618 Ave neighs/atom = 71.9045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.566049116895, Press = 4.12582604170665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -32793.744 -32793.744 -32942.495 -32942.495 287.76729 287.76729 47046.446 47046.446 2446.2216 2446.2216 24000 -32784.475 -32784.475 -32937.552 -32937.552 296.13733 296.13733 47056.583 47056.583 1764.4707 1764.4707 Loop time of 535.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.161 ns/day, 148.657 hours/ns, 1.869 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.56 | 534.56 | 534.56 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1829 | 0.1829 | 0.1829 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37294 | 0.37294 | 0.37294 | 0.0 | 0.07 Other | | 0.04451 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287858 ave 287858 max 287858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287858 Ave neighs/atom = 71.9645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.558376729204, Press = 2.80321618772374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -32784.475 -32784.475 -32937.552 -32937.552 296.13733 296.13733 47056.583 47056.583 1764.4707 1764.4707 25000 -32789.121 -32789.121 -32939.818 -32939.818 291.53238 291.53238 47053.661 47053.661 1834.3924 1834.3924 Loop time of 652.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.241 hours/ns, 1.533 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 651.85 | 651.85 | 651.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17228 | 0.17228 | 0.17228 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36265 | 0.36265 | 0.36265 | 0.0 | 0.06 Other | | 0.08425 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287086 ave 287086 max 287086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287086 Ave neighs/atom = 71.7715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.598144400149, Press = 2.31950548958545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -32789.121 -32789.121 -32939.818 -32939.818 291.53238 291.53238 47053.661 47053.661 1834.3924 1834.3924 26000 -32782.849 -32782.849 -32934.835 -32934.835 294.02703 294.02703 47052.88 47052.88 2608.3152 2608.3152 Loop time of 727.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.002 hours/ns, 1.375 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.29 | 726.29 | 726.29 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26299 | 0.26299 | 0.26299 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.58274 | 0.58274 | 0.58274 | 0.0 | 0.08 Other | | 0.07443 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287158 ave 287158 max 287158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287158 Ave neighs/atom = 71.7895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731082510505, Press = 2.26827880439385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -32782.849 -32782.849 -32934.835 -32934.835 294.02703 294.02703 47052.88 47052.88 2608.3152 2608.3152 27000 -32788.917 -32788.917 -32939.927 -32939.927 292.13838 292.13838 47033.865 47033.865 4571.5206 4571.5206 Loop time of 846.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.102 ns/day, 235.040 hours/ns, 1.182 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 845.36 | 845.36 | 845.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24852 | 0.24852 | 0.24852 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46535 | 0.46535 | 0.46535 | 0.0 | 0.05 Other | | 0.07468 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287508 ave 287508 max 287508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287508 Ave neighs/atom = 71.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809679335103, Press = 2.81953265041536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -32788.917 -32788.917 -32939.927 -32939.927 292.13838 292.13838 47033.865 47033.865 4571.5206 4571.5206 28000 -32789.428 -32789.428 -32938.747 -32938.747 288.86799 288.86799 47007.507 47007.507 8362.0311 8362.0311 Loop time of 781.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.111 ns/day, 217.187 hours/ns, 1.279 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 781.11 | 781.11 | 781.11 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23436 | 0.23436 | 0.23436 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4458 | 0.4458 | 0.4458 | 0.0 | 0.06 Other | | 0.08502 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287846 ave 287846 max 287846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287846 Ave neighs/atom = 71.9615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.885121194666, Press = 3.84691193684252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -32789.428 -32789.428 -32938.747 -32938.747 288.86799 288.86799 47007.507 47007.507 8362.0311 8362.0311 29000 -32785.974 -32785.974 -32937.218 -32937.218 292.5913 292.5913 47042.997 47042.997 3651.7117 3651.7117 Loop time of 708.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.789 hours/ns, 1.412 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.55 | 707.55 | 707.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26056 | 0.26056 | 0.26056 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48504 | 0.48504 | 0.48504 | 0.0 | 0.07 Other | | 0.1419 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288614 ave 288614 max 288614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288614 Ave neighs/atom = 72.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858381291359, Press = 2.48354051389958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -32785.974 -32785.974 -32937.218 -32937.218 292.5913 292.5913 47042.997 47042.997 3651.7117 3651.7117 30000 -32790.038 -32790.038 -32942.829 -32942.829 295.58553 295.58553 47047.027 47047.027 2406.3692 2406.3692 Loop time of 696.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.124 ns/day, 193.344 hours/ns, 1.437 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 695.51 | 695.51 | 695.51 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30583 | 0.30583 | 0.30583 | 0.0 | 0.04 Other | | 0.08505 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287428 ave 287428 max 287428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287428 Ave neighs/atom = 71.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.80017171922, Press = 2.16757552186884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -32790.038 -32790.038 -32942.829 -32942.829 295.58553 295.58553 47047.027 47047.027 2406.3692 2406.3692 31000 -32785.792 -32785.792 -32941.211 -32941.211 300.6676 300.6676 47051.665 47051.665 2039.6704 2039.6704 Loop time of 672.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 186.831 hours/ns, 1.487 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.72 | 671.72 | 671.72 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20436 | 0.20436 | 0.20436 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.56578 | 0.56578 | 0.56578 | 0.0 | 0.08 Other | | 0.1049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287548 ave 287548 max 287548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287548 Ave neighs/atom = 71.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.766298404219, Press = 1.98277964291648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -32785.792 -32785.792 -32941.211 -32941.211 300.6676 300.6676 47051.665 47051.665 2039.6704 2039.6704 32000 -32789.652 -32789.652 -32939.846 -32939.846 290.55995 290.55995 47045.89 47045.89 2875.8293 2875.8293 Loop time of 616.211 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.170 hours/ns, 1.623 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 615.55 | 615.55 | 615.55 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27405 | 0.27405 | 0.27405 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36627 | 0.36627 | 0.36627 | 0.0 | 0.06 Other | | 0.02481 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287586 ave 287586 max 287586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287586 Ave neighs/atom = 71.8965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728986311163, Press = 1.93107899802191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -32789.652 -32789.652 -32939.846 -32939.846 290.55995 290.55995 47045.89 47045.89 2875.8293 2875.8293 33000 -32788.266 -32788.266 -32939.804 -32939.804 293.16201 293.16201 47051.818 47051.818 2096.7779 2096.7779 Loop time of 591.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.146 ns/day, 164.346 hours/ns, 1.690 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 591.1 | 591.1 | 591.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14292 | 0.14292 | 0.14292 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33303 | 0.33303 | 0.33303 | 0.0 | 0.06 Other | | 0.06896 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287228 ave 287228 max 287228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287228 Ave neighs/atom = 71.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739059029855, Press = 1.78567905675812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -32788.266 -32788.266 -32939.804 -32939.804 293.16201 293.16201 47051.818 47051.818 2096.7779 2096.7779 34000 -32787.215 -32787.215 -32939.094 -32939.094 293.82113 293.82113 47049.535 47049.535 2521.3564 2521.3564 Loop time of 513.62 on 1 procs for 1000 steps with 4000 atoms Performance: 0.168 ns/day, 142.672 hours/ns, 1.947 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.08 | 513.08 | 513.08 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.33425 | 0.33425 | 0.33425 | 0.0 | 0.07 Other | | 0.02474 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287158 ave 287158 max 287158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287158 Ave neighs/atom = 71.7895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736925870077, Press = 2.148221279531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -32787.215 -32787.215 -32939.094 -32939.094 293.82113 293.82113 47049.535 47049.535 2521.3564 2521.3564 35000 -32788.862 -32788.862 -32940.753 -32940.753 293.84259 293.84259 47041.244 47041.244 3471.2692 3471.2692 Loop time of 530.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.485 hours/ns, 1.883 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.38 | 530.38 | 530.38 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38328 | 0.38328 | 0.38328 | 0.0 | 0.07 Other | | 0.02454 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287264 ave 287264 max 287264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287264 Ave neighs/atom = 71.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774432048287, Press = 2.72851842250478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -32788.862 -32788.862 -32940.753 -32940.753 293.84259 293.84259 47041.244 47041.244 3471.2692 3471.2692 36000 -32781.051 -32781.051 -32936.704 -32936.704 301.12092 301.12092 47039.643 47039.643 4308.7912 4308.7912 Loop time of 636.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.136 ns/day, 176.900 hours/ns, 1.570 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 636.24 | 636.24 | 636.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20819 | 0.20819 | 0.20819 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37049 | 0.37049 | 0.37049 | 0.0 | 0.06 Other | | 0.02484 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287856 ave 287856 max 287856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287856 Ave neighs/atom = 71.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.832561568785, Press = 2.61957110841812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -32781.051 -32781.051 -32936.704 -32936.704 301.12092 301.12092 47039.643 47039.643 4308.7912 4308.7912 37000 -32789.511 -32789.511 -32943.123 -32943.123 297.17416 297.17416 47051.11 47051.11 1819.0863 1819.0863 Loop time of 656.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.318 hours/ns, 1.524 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 655.57 | 655.57 | 655.57 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28364 | 0.28364 | 0.28364 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4219 | 0.4219 | 0.4219 | 0.0 | 0.06 Other | | 0.07467 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287558 ave 287558 max 287558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287558 Ave neighs/atom = 71.8895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858547450915, Press = 1.57429973103171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -32789.511 -32789.511 -32943.123 -32943.123 297.17416 297.17416 47051.11 47051.11 1819.0863 1819.0863 38000 -32783.558 -32783.558 -32939.355 -32939.355 301.40138 301.40138 47059.277 47059.277 1231.8149 1231.8149 Loop time of 550.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.977 hours/ns, 1.816 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 550.26 | 550.26 | 550.26 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16341 | 0.16341 | 0.16341 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26642 | 0.26642 | 0.26642 | 0.0 | 0.05 Other | | 0.02469 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287738 ave 287738 max 287738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287738 Ave neighs/atom = 71.9345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.917526632551, Press = 1.42286358480049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -32783.558 -32783.558 -32939.355 -32939.355 301.40138 301.40138 47059.277 47059.277 1231.8149 1231.8149 39000 -32788.464 -32788.464 -32941.638 -32941.638 296.32703 296.32703 47053.41 47053.41 1669.1477 1669.1477 Loop time of 502.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.525 hours/ns, 1.991 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 501.75 | 501.75 | 501.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14255 | 0.14255 | 0.14255 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33317 | 0.33317 | 0.33317 | 0.0 | 0.07 Other | | 0.06463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287106 ave 287106 max 287106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287106 Ave neighs/atom = 71.7765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931246360196, Press = 1.20750811295209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -32788.464 -32788.464 -32941.638 -32941.638 296.32703 296.32703 47053.41 47053.41 1669.1477 1669.1477 40000 -32784.571 -32784.571 -32934.67 -32934.67 290.37735 290.37735 47057.63 47057.63 1928.7975 1928.7975 Loop time of 672.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.738 hours/ns, 1.488 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.58 | 671.58 | 671.58 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18792 | 0.18792 | 0.18792 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42417 | 0.42417 | 0.42417 | 0.0 | 0.06 Other | | 0.06453 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287360 ave 287360 max 287360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287360 Ave neighs/atom = 71.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.970460564614, Press = 1.34351386407152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -32784.571 -32784.571 -32934.67 -32934.67 290.37735 290.37735 47057.63 47057.63 1928.7975 1928.7975 41000 -32789.642 -32789.642 -32940.657 -32940.657 292.14882 292.14882 47046.826 47046.826 2646.7135 2646.7135 Loop time of 783.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 217.656 hours/ns, 1.276 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 782.89 | 782.89 | 782.89 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47609 | 0.47609 | 0.47609 | 0.0 | 0.06 Other | | 0.0247 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286980 ave 286980 max 286980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286980 Ave neighs/atom = 71.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016398396971, Press = 1.52878075632064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -32789.642 -32789.642 -32940.657 -32940.657 292.14882 292.14882 47046.826 47046.826 2646.7135 2646.7135 42000 -32783.462 -32783.462 -32937.098 -32937.098 297.21909 297.21909 47050.669 47050.669 2646.5056 2646.5056 Loop time of 739.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.418 hours/ns, 1.352 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.71 | 738.71 | 738.71 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28545 | 0.28545 | 0.28545 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46431 | 0.46431 | 0.46431 | 0.0 | 0.06 Other | | 0.04462 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287548 ave 287548 max 287548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287548 Ave neighs/atom = 71.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.050765237276, Press = 1.72643545941632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -32783.462 -32783.462 -32937.098 -32937.098 297.21909 297.21909 47050.669 47050.669 2646.5056 2646.5056 43000 -32786.004 -32786.004 -32938.571 -32938.571 295.15128 295.15128 47042.239 47042.239 3608.9288 3608.9288 Loop time of 654.979 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.939 hours/ns, 1.527 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 654.16 | 654.16 | 654.16 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31521 | 0.31521 | 0.31521 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43416 | 0.43416 | 0.43416 | 0.0 | 0.07 Other | | 0.06508 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287274 ave 287274 max 287274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287274 Ave neighs/atom = 71.8185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048142116151, Press = 1.51626849659756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -32786.004 -32786.004 -32938.571 -32938.571 295.15128 295.15128 47042.239 47042.239 3608.9288 3608.9288 44000 -32792.758 -32792.758 -32942.436 -32942.436 289.56071 289.56071 47044.046 47044.046 2813.6842 2813.6842 Loop time of 594.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.145 ns/day, 165.053 hours/ns, 1.683 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 593.6 | 593.6 | 593.6 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16457 | 0.16457 | 0.16457 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32458 | 0.32458 | 0.32458 | 0.0 | 0.05 Other | | 0.1052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287548 ave 287548 max 287548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287548 Ave neighs/atom = 71.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.025604190326, Press = 1.30075321910181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -32792.758 -32792.758 -32942.436 -32942.436 289.56071 289.56071 47044.046 47044.046 2813.6842 2813.6842 45000 -32787.074 -32787.074 -32940.229 -32940.229 296.28819 296.28819 47050.368 47050.368 2293.8306 2293.8306 Loop time of 659.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 183.214 hours/ns, 1.516 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 658.84 | 658.84 | 658.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2879 | 0.2879 | 0.2879 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40282 | 0.40282 | 0.40282 | 0.0 | 0.06 Other | | 0.03961 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287782 ave 287782 max 287782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287782 Ave neighs/atom = 71.9455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996137398067, Press = 1.24429739010497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -32787.074 -32787.074 -32940.229 -32940.229 296.28819 296.28819 47050.368 47050.368 2293.8306 2293.8306 46000 -32791.721 -32791.721 -32940.726 -32940.726 288.25995 288.25995 47051.856 47051.856 1933.6414 1933.6414 Loop time of 663.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.391 hours/ns, 1.506 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.14 | 663.14 | 663.14 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22434 | 0.22434 | 0.22434 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40256 | 0.40256 | 0.40256 | 0.0 | 0.06 Other | | 0.04466 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287678 ave 287678 max 287678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287678 Ave neighs/atom = 71.9195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.968704046899, Press = 0.981268332183529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -32791.721 -32791.721 -32940.726 -32940.726 288.25995 288.25995 47051.856 47051.856 1933.6414 1933.6414 47000 -32787.12 -32787.12 -32936.832 -32936.832 289.62783 289.62783 47052.724 47052.724 2307.7427 2307.7427 Loop time of 640.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.968 hours/ns, 1.561 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 640.01 | 640.01 | 640.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19694 | 0.19694 | 0.19694 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.42614 | 0.42614 | 0.42614 | 0.0 | 0.07 Other | | 0.0454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287182 ave 287182 max 287182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287182 Ave neighs/atom = 71.7955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962620618165, Press = 0.725868203493481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -32787.12 -32787.12 -32936.832 -32936.832 289.62783 289.62783 47052.724 47052.724 2307.7427 2307.7427 48000 -32787.644 -32787.644 -32939.764 -32939.764 294.2872 294.2872 47051.871 47051.871 2111.2116 2111.2116 Loop time of 643.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.868 hours/ns, 1.553 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.37 | 643.37 | 643.37 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20359 | 0.20359 | 0.20359 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30327 | 0.30327 | 0.30327 | 0.0 | 0.05 Other | | 0.04497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287016 ave 287016 max 287016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287016 Ave neighs/atom = 71.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922440438721, Press = 0.513310422469767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -32787.644 -32787.644 -32939.764 -32939.764 294.2872 294.2872 47051.871 47051.871 2111.2116 2111.2116 49000 -32790.434 -32790.434 -32941.239 -32941.239 291.74237 291.74237 47032.466 47032.466 4615.4951 4615.4951 Loop time of 649.085 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.301 hours/ns, 1.541 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 648.33 | 648.33 | 648.33 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2823 | 0.2823 | 0.2823 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42246 | 0.42246 | 0.42246 | 0.0 | 0.07 Other | | 0.04535 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287300 ave 287300 max 287300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287300 Ave neighs/atom = 71.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925972641044, Press = 0.913030542075923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -32790.434 -32790.434 -32941.239 -32941.239 291.74237 291.74237 47032.466 47032.466 4615.4951 4615.4951 50000 -32785.293 -32785.293 -32939.623 -32939.623 298.56203 298.56203 47032.293 47032.293 4923.8686 4923.8686 Loop time of 757.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.456 hours/ns, 1.320 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.89 | 756.89 | 756.89 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27246 | 0.27246 | 0.27246 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4308 | 0.4308 | 0.4308 | 0.0 | 0.06 Other | | 0.04417 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288354 ave 288354 max 288354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288354 Ave neighs/atom = 72.0885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913996986513, Press = 1.12494025540658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -32785.293 -32785.293 -32939.623 -32939.623 298.56203 298.56203 47032.293 47032.293 4923.8686 4923.8686 51000 -32787.468 -32787.468 -32939.159 -32939.159 293.45636 293.45636 47041.016 47041.016 3695.6685 3695.6685 Loop time of 740.439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.677 hours/ns, 1.351 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 739.67 | 739.67 | 739.67 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25279 | 0.25279 | 0.25279 | 0.0 | 0.03 Output | 0.018407 | 0.018407 | 0.018407 | 0.0 | 0.00 Modify | 0.43158 | 0.43158 | 0.43158 | 0.0 | 0.06 Other | | 0.06454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287996 ave 287996 max 287996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287996 Ave neighs/atom = 71.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892310437549, Press = 0.967159087537435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -32787.468 -32787.468 -32939.159 -32939.159 293.45636 293.45636 47041.016 47041.016 3695.6685 3695.6685 52000 -32786.759 -32786.759 -32938.062 -32938.062 292.70562 292.70562 47059.665 47059.665 1251.2842 1251.2842 Loop time of 666.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 185.015 hours/ns, 1.501 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 665.31 | 665.31 | 665.31 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22507 | 0.22507 | 0.22507 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4989 | 0.4989 | 0.4989 | 0.0 | 0.07 Other | | 0.02439 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287710 ave 287710 max 287710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287710 Ave neighs/atom = 71.9275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.866884309364, Press = 0.692846339015869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -32786.759 -32786.759 -32938.062 -32938.062 292.70562 292.70562 47059.665 47059.665 1251.2842 1251.2842 53000 -32788.464 -32788.464 -32936.919 -32936.919 287.19521 287.19521 47057.259 47057.259 1617.4085 1617.4085 Loop time of 688.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.345 hours/ns, 1.452 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.21 | 688.21 | 688.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22878 | 0.22878 | 0.22878 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33084 | 0.33084 | 0.33084 | 0.0 | 0.05 Other | | 0.06623 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287142 ave 287142 max 287142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287142 Ave neighs/atom = 71.7855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867971566724, Press = 0.671378360232288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -32788.464 -32788.464 -32936.919 -32936.919 287.19521 287.19521 47057.259 47057.259 1617.4085 1617.4085 54000 -32784.472 -32784.472 -32934.293 -32934.293 289.83961 289.83961 47056.92 47056.92 2023.0116 2023.0116 Loop time of 678.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.370 hours/ns, 1.475 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 677.55 | 677.55 | 677.55 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38921 | 0.38921 | 0.38921 | 0.0 | 0.06 Other | | 0.04518 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286556 ave 286556 max 286556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286556 Ave neighs/atom = 71.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879047210029, Press = 0.647735785845754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -32784.472 -32784.472 -32934.293 -32934.293 289.83961 289.83961 47056.92 47056.92 2023.0116 2023.0116 55000 -32788.546 -32788.546 -32940.756 -32940.756 294.46085 294.46085 47046.871 47046.871 2688.9422 2688.9422 Loop time of 618.358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.766 hours/ns, 1.617 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 617.58 | 617.58 | 617.58 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27773 | 0.27773 | 0.27773 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46885 | 0.46885 | 0.46885 | 0.0 | 0.08 Other | | 0.02626 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286422 ave 286422 max 286422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286422 Ave neighs/atom = 71.6055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920473007268, Press = 0.691432791256041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -32788.546 -32788.546 -32940.756 -32940.756 294.46085 294.46085 47046.871 47046.871 2688.9422 2688.9422 56000 -32785.276 -32785.276 -32938.909 -32938.909 297.21466 297.21466 47043.995 47043.995 3374.7356 3374.7356 Loop time of 667.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.397 hours/ns, 1.498 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 666.79 | 666.79 | 666.79 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19778 | 0.19778 | 0.19778 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40081 | 0.40081 | 0.40081 | 0.0 | 0.06 Other | | 0.04002 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287828 ave 287828 max 287828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287828 Ave neighs/atom = 71.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937913505546, Press = 0.736006486526978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -32785.276 -32785.276 -32938.909 -32938.909 297.21466 297.21466 47043.995 47043.995 3374.7356 3374.7356 57000 -32790.062 -32790.062 -32939.933 -32939.933 289.93669 289.93669 47035.736 47035.736 4280.5776 4280.5776 Loop time of 670.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.346 hours/ns, 1.491 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.09 | 670.09 | 670.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22848 | 0.22848 | 0.22848 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45869 | 0.45869 | 0.45869 | 0.0 | 0.07 Other | | 0.06619 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287576 ave 287576 max 287576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287576 Ave neighs/atom = 71.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941246432684, Press = 0.702389634735163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -32790.062 -32790.062 -32939.933 -32939.933 289.93669 289.93669 47035.736 47035.736 4280.5776 4280.5776 58000 -32785.599 -32785.599 -32936.317 -32936.317 291.57333 291.57333 47045.584 47045.584 3398.689 3398.689 Loop time of 640.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.135 ns/day, 177.883 hours/ns, 1.562 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 639.91 | 639.91 | 639.91 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12679 | 0.12679 | 0.12679 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27542 | 0.27542 | 0.27542 | 0.0 | 0.04 Other | | 0.06542 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287656 ave 287656 max 287656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287656 Ave neighs/atom = 71.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956688964995, Press = 0.636833893505022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -32785.599 -32785.599 -32936.317 -32936.317 291.57333 291.57333 47045.584 47045.584 3398.689 3398.689 59000 -32787.633 -32787.633 -32935.459 -32935.459 285.97912 285.97912 47052.999 47052.999 2382.1681 2382.1681 Loop time of 523.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.383 hours/ns, 1.911 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.77 | 522.77 | 522.77 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39677 | 0.39677 | 0.39677 | 0.0 | 0.08 Other | | 0.08472 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287320 ave 287320 max 287320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287320 Ave neighs/atom = 71.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.976352519076, Press = 0.580797142750812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -32787.633 -32787.633 -32935.459 -32935.459 285.97912 285.97912 47052.999 47052.999 2382.1681 2382.1681 60000 -32784.306 -32784.306 -32934.337 -32934.337 290.24547 290.24547 47064.343 47064.343 996.11516 996.11516 Loop time of 571.601 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.778 hours/ns, 1.749 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 570.97 | 570.97 | 570.97 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18477 | 0.18477 | 0.18477 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34282 | 0.34282 | 0.34282 | 0.0 | 0.06 Other | | 0.1052 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286974 ave 286974 max 286974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286974 Ave neighs/atom = 71.7435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.006000145542, Press = 0.594749339743718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -32784.306 -32784.306 -32934.337 -32934.337 290.24547 290.24547 47064.343 47064.343 996.11516 996.11516 61000 -32792.947 -32792.947 -32941.007 -32941.007 286.43257 286.43257 47058.376 47058.376 923.09282 923.09282 Loop time of 575.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.892 hours/ns, 1.737 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 575.08 | 575.08 | 575.08 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24547 | 0.24547 | 0.24547 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 0.05 Other | | 0.02503 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 286362 ave 286362 max 286362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 286362 Ave neighs/atom = 71.5905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996565398354, Press = 0.498611741250018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.86 | 12.86 | 12.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -32792.947 -32792.947 -32941.007 -32941.007 286.43257 286.43257 47058.376 47058.376 923.09282 923.09282 62000 -32787.111 -32787.111 -32939.894 -32939.894 295.57039 295.57039 47064.615 47064.615 333.35388 333.35388 Loop time of 556.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.155 ns/day, 154.451 hours/ns, 1.798 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 555.45 | 555.45 | 555.45 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12427 | 0.12427 | 0.12427 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34414 | 0.34414 | 0.34414 | 0.0 | 0.06 Other | | 0.1051 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287240 ave 287240 max 287240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287240 Ave neighs/atom = 71.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 47067.4363773492 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0