# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10524.253 -10524.253 -10600 -10600 293.15 293.15 27848.129 27848.129 2905.2975 2905.2975 1000 -10441.936 -10441.936 -10524.37 -10524.37 319.02842 319.02842 28071.88 28071.88 -1745.9981 -1745.9981 Loop time of 24.457 on 1 procs for 1000 steps with 2000 atoms Performance: 3.533 ns/day, 6.794 hours/ns, 40.888 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.322 | 24.322 | 24.322 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 0.08 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.10463 | 0.10463 | 0.10463 | 0.0 | 0.43 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10441.936 -10441.936 -10524.37 -10524.37 319.02842 319.02842 28071.88 28071.88 -1745.9981 -1745.9981 2000 -10445.498 -10445.498 -10522.402 -10522.402 297.6259 297.6259 28054.566 28054.566 -715.35567 -715.35567 Loop time of 27.7767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.111 ns/day, 7.716 hours/ns, 36.001 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.58 | 27.58 | 27.58 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040406 | 0.040406 | 0.040406 | 0.0 | 0.15 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.52 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118764.0 ave 118764 max 118764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118764 Ave neighs/atom = 59.382000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10445.498 -10445.498 -10522.402 -10522.402 297.6259 297.6259 28054.566 28054.566 -715.35567 -715.35567 3000 -10444.925 -10444.925 -10520.228 -10520.228 291.4311 291.4311 28010.364 28010.364 1795.3195 1795.3195 Loop time of 27.4803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.390 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.34 | 27.34 | 27.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040534 | 0.040534 | 0.040534 | 0.0 | 0.15 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.089205 | 0.089205 | 0.089205 | 0.0 | 0.32 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118880.0 ave 118880 max 118880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118880 Ave neighs/atom = 59.440000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10444.925 -10444.925 -10520.228 -10520.228 291.4311 291.4311 28010.364 28010.364 1795.3195 1795.3195 4000 -10444.653 -10444.653 -10517.221 -10517.221 280.84292 280.84292 28041.006 28041.006 175.70835 175.70835 Loop time of 28.1865 on 1 procs for 1000 steps with 2000 atoms Performance: 3.065 ns/day, 7.830 hours/ns, 35.478 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.067 | 28.067 | 28.067 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.08 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.087771 | 0.087771 | 0.087771 | 0.0 | 0.31 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3166.00 ave 3166 max 3166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119066.0 ave 119066 max 119066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119066 Ave neighs/atom = 59.533000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10444.653 -10444.653 -10517.221 -10517.221 280.84292 280.84292 28041.006 28041.006 175.70835 175.70835 5000 -10443.727 -10443.727 -10520.825 -10520.825 298.37669 298.37669 28088.211 28088.211 -2259.2708 -2259.2708 Loop time of 27.1186 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.875 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.995 | 26.995 | 26.995 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092409 | 0.092409 | 0.092409 | 0.0 | 0.34 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148.00 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119040.0 ave 119040 max 119040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119040 Ave neighs/atom = 59.520000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.073483476604, Press = -353.998544997248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10443.727 -10443.727 -10520.825 -10520.825 298.37669 298.37669 28088.211 28088.211 -2259.2708 -2259.2708 6000 -10443.588 -10443.588 -10519.735 -10519.735 294.6964 294.6964 27980.109 27980.109 3506.5507 3506.5507 Loop time of 26.282 on 1 procs for 1000 steps with 2000 atoms Performance: 3.287 ns/day, 7.301 hours/ns, 38.049 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.142 | 26.142 | 26.142 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10901 | 0.10901 | 0.10901 | 0.0 | 0.41 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118872.0 ave 118872 max 118872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118872 Ave neighs/atom = 59.436000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.637125357229, Press = -13.5673134919183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10443.588 -10443.588 -10519.735 -10519.735 294.6964 294.6964 27980.109 27980.109 3506.5507 3506.5507 7000 -10444.658 -10444.658 -10518.935 -10518.935 287.45787 287.45787 28043.895 28043.895 -101.34253 -101.34253 Loop time of 25.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.215 hours/ns, 38.502 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.832 | 25.832 | 25.832 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10923 | 0.10923 | 0.10923 | 0.0 | 0.42 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138.00 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970.0 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.812837808203, Press = 31.7464994587106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10444.658 -10444.658 -10518.935 -10518.935 287.45787 287.45787 28043.895 28043.895 -101.34253 -101.34253 8000 -10447.848 -10447.848 -10521.434 -10521.434 284.78581 284.78581 28056.676 28056.676 -1034.6559 -1034.6559 Loop time of 26.1371 on 1 procs for 1000 steps with 2000 atoms Performance: 3.306 ns/day, 7.260 hours/ns, 38.260 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.976 | 25.976 | 25.976 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020559 | 0.020559 | 0.020559 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11031 | 0.11031 | 0.11031 | 0.0 | 0.42 Other | | 0.03052 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870.0 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 59.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.922855674702, Press = -3.29214437274135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10447.848 -10447.848 -10521.434 -10521.434 284.78581 284.78581 28056.676 28056.676 -1034.6559 -1034.6559 9000 -10444.05 -10444.05 -10518.13 -10518.13 286.69753 286.69753 28007.955 28007.955 1836.4338 1836.4338 Loop time of 28.6161 on 1 procs for 1000 steps with 2000 atoms Performance: 3.019 ns/day, 7.949 hours/ns, 34.945 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.427 | 28.427 | 28.427 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020319 | 0.020319 | 0.020319 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.55 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110.00 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118872.0 ave 118872 max 118872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118872 Ave neighs/atom = 59.436000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.33638786588, Press = 4.16393806199264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10444.05 -10444.05 -10518.13 -10518.13 286.69753 286.69753 28007.955 28007.955 1836.4338 1836.4338 10000 -10444.176 -10444.176 -10519.086 -10519.086 289.90906 289.90906 28047.11 28047.11 -351.63097 -351.63097 Loop time of 27.4353 on 1 procs for 1000 steps with 2000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.449 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.278 | 27.278 | 27.278 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.08 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.093964 | 0.093964 | 0.093964 | 0.0 | 0.34 Other | | 0.0427 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152.00 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119094.0 ave 119094 max 119094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119094 Ave neighs/atom = 59.547000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.686231980223, Press = 14.7679733486261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10444.176 -10444.176 -10519.086 -10519.086 289.90906 289.90906 28047.11 28047.11 -351.63097 -351.63097 11000 -10443.753 -10443.753 -10522.233 -10522.233 303.72825 303.72825 28092.141 28092.141 -2807.8363 -2807.8363 Loop time of 28.1023 on 1 procs for 1000 steps with 2000 atoms Performance: 3.074 ns/day, 7.806 hours/ns, 35.584 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.962 | 27.962 | 27.962 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 0.07 Output | 5.39e-05 | 5.39e-05 | 5.39e-05 | 0.0 | 0.00 Modify | 0.08939 | 0.08939 | 0.08939 | 0.0 | 0.32 Other | | 0.03055 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117.00 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930.0 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132197228001, Press = -8.61158922935056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10443.753 -10443.753 -10522.233 -10522.233 303.72825 303.72825 28092.141 28092.141 -2807.8363 -2807.8363 12000 -10446.397 -10446.397 -10523.07 -10523.07 296.72983 296.72983 27987.913 27987.913 2573.6476 2573.6476 Loop time of 25.9512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.329 ns/day, 7.209 hours/ns, 38.534 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.795 | 25.795 | 25.795 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.48 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147.00 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118776.0 ave 118776 max 118776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118776 Ave neighs/atom = 59.388000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.986129078713, Press = 1.43536736294229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10446.397 -10446.397 -10523.07 -10523.07 296.72983 296.72983 27987.913 27987.913 2573.6476 2573.6476 13000 -10442.224 -10442.224 -10518.04 -10518.04 293.41474 293.41474 28053.212 28053.212 -239.86469 -239.86469 Loop time of 27.6534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.681 hours/ns, 36.162 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.47 | 27.47 | 27.47 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020878 | 0.020878 | 0.020878 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.40 Other | | 0.05258 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119122.0 ave 119122 max 119122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119122 Ave neighs/atom = 59.561000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.292706268018, Press = 7.05423320856537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10442.224 -10442.224 -10518.04 -10518.04 293.41474 293.41474 28053.212 28053.212 -239.86469 -239.86469 14000 -10442.926 -10442.926 -10521.328 -10521.328 303.42221 303.42221 28060.131 28060.131 -918.11956 -918.11956 Loop time of 27.7249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.701 hours/ns, 36.069 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.557 | 27.557 | 27.557 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041118 | 0.041118 | 0.041118 | 0.0 | 0.15 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.41 Other | | 0.01445 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125.00 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972.0 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237331734319, Press = 0.790874432631781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10442.926 -10442.926 -10521.328 -10521.328 303.42221 303.42221 28060.131 28060.131 -918.11956 -918.11956 15000 -10447.898 -10447.898 -10522.167 -10522.167 287.42895 287.42895 28015.548 28015.548 1233.8901 1233.8901 Loop time of 27.1098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.187 ns/day, 7.530 hours/ns, 36.887 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.969 | 26.969 | 26.969 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.11035 | 0.11035 | 0.11035 | 0.0 | 0.41 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096.00 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916.0 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.193779969846, Press = 2.42691659055037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10447.898 -10447.898 -10522.167 -10522.167 287.42895 287.42895 28015.548 28015.548 1233.8901 1233.8901 16000 -10443.548 -10443.548 -10521.574 -10521.574 301.96842 301.96842 28059.465 28059.465 -921.74484 -921.74484 Loop time of 25.5982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.375 ns/day, 7.111 hours/ns, 39.065 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.458 | 25.458 | 25.458 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020304 | 0.020304 | 0.020304 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10953 | 0.10953 | 0.10953 | 0.0 | 0.43 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099.00 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920.0 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.069397927104, Press = 7.63742301482391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10443.548 -10443.548 -10521.574 -10521.574 301.96842 301.96842 28059.465 28059.465 -921.74484 -921.74484 17000 -10449.151 -10449.151 -10522.38 -10522.38 283.40433 283.40433 28075.01 28075.01 -2184.4052 -2184.4052 Loop time of 26.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 3.223 ns/day, 7.446 hours/ns, 37.305 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.624 | 26.624 | 26.624 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.56 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118846.0 ave 118846 max 118846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118846 Ave neighs/atom = 59.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879678689319, Press = -3.28694621562044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10449.151 -10449.151 -10522.38 -10522.38 283.40433 283.40433 28075.01 28075.01 -2184.4052 -2184.4052 18000 -10443.122 -10443.122 -10518.087 -10518.087 290.12399 290.12399 27998.097 27998.097 2483.411 2483.411 Loop time of 25.2922 on 1 procs for 1000 steps with 2000 atoms Performance: 3.416 ns/day, 7.026 hours/ns, 39.538 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.164 | 25.164 | 25.164 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.097715 | 0.097715 | 0.097715 | 0.0 | 0.39 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130.00 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118724.0 ave 118724 max 118724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118724 Ave neighs/atom = 59.362000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.815686075303, Press = 1.08209946304491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10443.122 -10443.122 -10518.087 -10518.087 290.12399 290.12399 27998.097 27998.097 2483.411 2483.411 19000 -10441.13 -10441.13 -10518.575 -10518.575 299.72005 299.72005 28052.636 28052.636 -319.62215 -319.62215 Loop time of 25.8007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.167 hours/ns, 38.759 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.681 | 25.681 | 25.681 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020208 | 0.020208 | 0.020208 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088984 | 0.088984 | 0.088984 | 0.0 | 0.34 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119056.0 ave 119056 max 119056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119056 Ave neighs/atom = 59.528000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805804433638, Press = 5.09099706648143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10441.13 -10441.13 -10518.575 -10518.575 299.72005 299.72005 28052.636 28052.636 -319.62215 -319.62215 20000 -10445.611 -10445.611 -10521.859 -10521.859 295.08716 295.08716 28060.878 28060.878 -1173.4828 -1173.4828 Loop time of 26.846 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.250 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.675 | 26.675 | 26.675 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020345 | 0.020345 | 0.020345 | 0.0 | 0.08 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.45 Other | | 0.0305 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131.00 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.898469987335, Press = 0.638779455598682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10445.611 -10445.611 -10521.859 -10521.859 295.08716 295.08716 28060.878 28060.878 -1173.4828 -1173.4828 21000 -10445.232 -10445.232 -10520.058 -10520.058 289.58121 289.58121 28024.345 28024.345 913.33132 913.33132 Loop time of 38.1742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.263 ns/day, 10.604 hours/ns, 26.196 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.993 | 37.993 | 37.993 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 0.05 Output | 5.99e-05 | 5.99e-05 | 5.99e-05 | 0.0 | 0.00 Modify | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.31 Other | | 0.04208 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118872.0 ave 118872 max 118872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118872 Ave neighs/atom = 59.436000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933779026632, Press = 1.06151087623872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10445.232 -10445.232 -10520.058 -10520.058 289.58121 289.58121 28024.345 28024.345 913.33132 913.33132 22000 -10450.63 -10450.63 -10524.789 -10524.789 287.00267 287.00267 28038.24 28038.24 -309.44695 -309.44695 Loop time of 36.3069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.085 hours/ns, 27.543 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.126 | 36.126 | 36.126 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04067 | 0.04067 | 0.04067 | 0.0 | 0.11 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 0.36 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156.00 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996.0 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77732907783, Press = 3.24607361961125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10450.63 -10450.63 -10524.789 -10524.789 287.00267 287.00267 28038.24 28038.24 -309.44695 -309.44695 23000 -10444.214 -10444.214 -10519.823 -10519.823 292.61702 292.61702 28079.79 28079.79 -2005.5122 -2005.5122 Loop time of 36.1038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.698 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.904 | 35.904 | 35.904 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040315 | 0.040315 | 0.040315 | 0.0 | 0.11 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.41 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118840.0 ave 118840 max 118840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118840 Ave neighs/atom = 59.420000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.695385390603, Press = -1.5059105508329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10444.214 -10444.214 -10519.823 -10519.823 292.61702 292.61702 28079.79 28079.79 -2005.5122 -2005.5122 24000 -10444.311 -10444.311 -10521.174 -10521.174 297.46723 297.46723 27987.362 27987.362 2999.4686 2999.4686 Loop time of 32.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.996 hours/ns, 30.879 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.212 | 32.212 | 32.212 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.44 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151.00 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118772.0 ave 118772 max 118772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118772 Ave neighs/atom = 59.386000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.762802524567, Press = 0.443693597696374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10444.311 -10444.311 -10521.174 -10521.174 297.46723 297.46723 27987.362 27987.362 2999.4686 2999.4686 25000 -10444.051 -10444.051 -10520.513 -10520.513 295.91332 295.91332 28047.834 28047.834 -357.06068 -357.06068 Loop time of 29.3142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.143 hours/ns, 34.113 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.154 | 29.154 | 29.154 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020389 | 0.020389 | 0.020389 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.44 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972.0 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791725740605, Press = 3.95464327759505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10444.051 -10444.051 -10520.513 -10520.513 295.91332 295.91332 28047.834 28047.834 -357.06068 -357.06068 26000 -10442.827 -10442.827 -10519.109 -10519.109 295.21948 295.21948 28062.221 28062.221 -931.84101 -931.84101 Loop time of 31.8854 on 1 procs for 1000 steps with 2000 atoms Performance: 2.710 ns/day, 8.857 hours/ns, 31.362 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.738 | 31.738 | 31.738 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021875 | 0.021875 | 0.021875 | 0.0 | 0.07 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.36 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118806.0 ave 118806 max 118806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118806 Ave neighs/atom = 59.403000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824289194115, Press = 0.576645543287913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10442.827 -10442.827 -10519.109 -10519.109 295.21948 295.21948 28062.221 28062.221 -931.84101 -931.84101 27000 -10447.476 -10447.476 -10521.76 -10521.76 287.48712 287.48712 28020.906 28020.906 958.84298 958.84298 Loop time of 30.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.732 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.402 | 30.402 | 30.402 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 0.07 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.11852 | 0.11852 | 0.11852 | 0.0 | 0.39 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143.00 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118886.0 ave 118886 max 118886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118886 Ave neighs/atom = 59.443000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822855431591, Press = 1.03628295729148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10447.476 -10447.476 -10521.76 -10521.76 287.48712 287.48712 28020.906 28020.906 958.84298 958.84298 28000 -10442.834 -10442.834 -10520.386 -10520.386 300.13335 300.13335 28055.557 28055.557 -656.18044 -656.18044 Loop time of 34.1076 on 1 procs for 1000 steps with 2000 atoms Performance: 2.533 ns/day, 9.474 hours/ns, 29.319 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.955 | 33.955 | 33.955 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032858 | 0.032858 | 0.032858 | 0.0 | 0.10 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.32 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118922.0 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763955934651, Press = 1.75520629054728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10442.834 -10442.834 -10520.386 -10520.386 300.13335 300.13335 28055.557 28055.557 -656.18044 -656.18044 29000 -10448.233 -10448.233 -10523.002 -10523.002 289.3669 289.3669 28054.574 28054.574 -911.33789 -911.33789 Loop time of 31.6048 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.779 hours/ns, 31.641 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.425 | 31.425 | 31.425 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040595 | 0.040595 | 0.040595 | 0.0 | 0.13 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.12891 | 0.12891 | 0.12891 | 0.0 | 0.41 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910.0 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708273768589, Press = -0.477026042459446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10448.233 -10448.233 -10523.002 -10523.002 289.3669 289.3669 28054.574 28054.574 -911.33789 -911.33789 30000 -10443.775 -10443.775 -10519.989 -10519.989 294.95449 294.95449 28000.467 28000.467 2316.7831 2316.7831 Loop time of 31.5246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.757 hours/ns, 31.721 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.384 | 31.384 | 31.384 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020446 | 0.020446 | 0.020446 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.35 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118852.0 ave 118852 max 118852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118852 Ave neighs/atom = 59.426000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.639889974532, Press = 0.901641666867812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10443.775 -10443.775 -10519.989 -10519.989 294.95449 294.95449 28000.467 28000.467 2316.7831 2316.7831 31000 -10447.18 -10447.18 -10522.643 -10522.643 292.04911 292.04911 28065.315 28065.315 -1451.9065 -1451.9065 Loop time of 31.846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.846 hours/ns, 31.401 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.668 | 31.668 | 31.668 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14362 | 0.14362 | 0.14362 | 0.0 | 0.45 Other | | 0.01343 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164.00 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119064.0 ave 119064 max 119064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119064 Ave neighs/atom = 59.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63520725108, Press = 3.39336368868555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10447.18 -10447.18 -10522.643 -10522.643 292.04911 292.04911 28065.315 28065.315 -1451.9065 -1451.9065 32000 -10444.52 -10444.52 -10519.482 -10519.482 290.11002 290.11002 28064.05 28064.05 -1190.4631 -1190.4631 Loop time of 33.0822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.190 hours/ns, 30.228 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.925 | 32.925 | 32.925 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02055 | 0.02055 | 0.02055 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.11657 | 0.11657 | 0.11657 | 0.0 | 0.35 Other | | 0.01966 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117.00 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118778.0 ave 118778 max 118778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118778 Ave neighs/atom = 59.389000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.653327960724, Press = -0.165041103510201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10444.52 -10444.52 -10519.482 -10519.482 290.11002 290.11002 28064.05 28064.05 -1190.4631 -1190.4631 33000 -10444.549 -10444.549 -10520.651 -10520.651 294.52248 294.52248 28025.669 28025.669 864.58157 864.58157 Loop time of 33.5515 on 1 procs for 1000 steps with 2000 atoms Performance: 2.575 ns/day, 9.320 hours/ns, 29.805 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.33 | 33.33 | 33.33 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040682 | 0.040682 | 0.040682 | 0.0 | 0.12 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 0.51 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089.00 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118830.0 ave 118830 max 118830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118830 Ave neighs/atom = 59.415000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651069670832, Press = 1.08244430369645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10444.549 -10444.549 -10520.651 -10520.651 294.52248 294.52248 28025.669 28025.669 864.58157 864.58157 34000 -10446.519 -10446.519 -10520.897 -10520.897 287.84805 287.84805 28048.274 28048.274 -536.44242 -536.44242 Loop time of 31.4983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.743 ns/day, 8.750 hours/ns, 31.748 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.317 | 31.317 | 31.317 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020219 | 0.020219 | 0.020219 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.13005 | 0.13005 | 0.13005 | 0.0 | 0.41 Other | | 0.03098 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910.0 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.671427749214, Press = 1.20264046390581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10446.519 -10446.519 -10520.897 -10520.897 287.84805 287.84805 28048.274 28048.274 -536.44242 -536.44242 35000 -10444.4 -10444.4 -10521.62 -10521.62 298.84957 298.84957 28057.72 28057.72 -926.86354 -926.86354 Loop time of 32.5702 on 1 procs for 1000 steps with 2000 atoms Performance: 2.653 ns/day, 9.047 hours/ns, 30.703 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.351 | 32.351 | 32.351 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.58 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105.00 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118962.0 ave 118962 max 118962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118962 Ave neighs/atom = 59.481000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.595798535389, Press = -0.330633180216439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10444.4 -10444.4 -10521.62 -10521.62 298.84957 298.84957 28057.72 28057.72 -926.86354 -926.86354 36000 -10445.314 -10445.314 -10520.847 -10520.847 292.32142 292.32142 27977.048 27977.048 3673.7404 3673.7404 Loop time of 30.7231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.812 ns/day, 8.534 hours/ns, 32.549 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.543 | 30.543 | 30.543 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020341 | 0.020341 | 0.020341 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.48 Other | | 0.01095 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118892.0 ave 118892 max 118892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118892 Ave neighs/atom = 59.446000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616844897456, Press = 0.719471992539578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10445.314 -10445.314 -10520.847 -10520.847 292.32142 292.32142 27977.048 27977.048 3673.7404 3673.7404 37000 -10444.686 -10444.686 -10520.386 -10520.386 292.96721 292.96721 28067.095 28067.095 -1205.1906 -1205.1906 Loop time of 31.0018 on 1 procs for 1000 steps with 2000 atoms Performance: 2.787 ns/day, 8.612 hours/ns, 32.256 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.826 | 30.826 | 30.826 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.14432 | 0.14432 | 0.14432 | 0.0 | 0.47 Other | | 0.01061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118958.0 ave 118958 max 118958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118958 Ave neighs/atom = 59.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.681881155724, Press = 2.87684328861359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10444.686 -10444.686 -10520.386 -10520.386 292.96721 292.96721 28067.095 28067.095 -1205.1906 -1205.1906 38000 -10446.564 -10446.564 -10521.219 -10521.219 288.92569 288.92569 28061.66 28061.66 -994.52672 -994.52672 Loop time of 28.8892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.025 hours/ns, 34.615 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.768 | 28.768 | 28.768 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020507 | 0.020507 | 0.020507 | 0.0 | 0.07 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.089924 | 0.089924 | 0.089924 | 0.0 | 0.31 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131.00 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118776.0 ave 118776 max 118776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118776 Ave neighs/atom = 59.388000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.753769569476, Press = -0.763723795312262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10446.564 -10446.564 -10521.219 -10521.219 288.92569 288.92569 28061.66 28061.66 -994.52672 -994.52672 39000 -10443.742 -10443.742 -10519.332 -10519.332 292.54078 292.54078 28008.947 28008.947 1978.1665 1978.1665 Loop time of 29.6469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.730 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.487 | 29.487 | 29.487 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.44 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099.00 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118848.0 ave 118848 max 118848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118848 Ave neighs/atom = 59.424000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749027276432, Press = 0.908666015174924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10443.742 -10443.742 -10519.332 -10519.332 292.54078 292.54078 28008.947 28008.947 1978.1665 1978.1665 40000 -10446.473 -10446.473 -10521.485 -10521.485 290.30433 290.30433 28058.559 28058.559 -963.27496 -963.27496 Loop time of 27.155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.182 ns/day, 7.543 hours/ns, 36.826 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.014 | 27.014 | 27.014 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020479 | 0.020479 | 0.020479 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.40 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145.00 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118982.0 ave 118982 max 118982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118982 Ave neighs/atom = 59.491000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.70592117757, Press = 1.80119061667311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10446.473 -10446.473 -10521.485 -10521.485 290.30433 290.30433 28058.559 28058.559 -963.27496 -963.27496 41000 -10442.47 -10442.47 -10520.939 -10520.939 303.68435 303.68435 28061.439 28061.439 -967.37311 -967.37311 Loop time of 31.1302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.775 ns/day, 8.647 hours/ns, 32.123 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.974 | 30.974 | 30.974 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020368 | 0.020368 | 0.020368 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.35 Other | | 0.0267 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118810.0 ave 118810 max 118810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118810 Ave neighs/atom = 59.405000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.694948056437, Press = -0.683157000657774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10442.47 -10442.47 -10520.939 -10520.939 303.68435 303.68435 28061.439 28061.439 -967.37311 -967.37311 42000 -10445.663 -10445.663 -10521.943 -10521.943 295.21221 295.21221 28002.559 28002.559 1966.2333 1966.2333 Loop time of 30.1256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.868 ns/day, 8.368 hours/ns, 33.194 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.974 | 29.974 | 29.974 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 0.07 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.1206 | 0.1206 | 0.1206 | 0.0 | 0.40 Other | | 0.01108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109.00 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118832.0 ave 118832 max 118832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118832 Ave neighs/atom = 59.416000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.704533783288, Press = 0.784554574044926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10445.663 -10445.663 -10521.943 -10521.943 295.21221 295.21221 28002.559 28002.559 1966.2333 1966.2333 43000 -10443.532 -10443.532 -10519.38 -10519.38 293.53878 293.53878 28065.161 28065.161 -1087.7056 -1087.7056 Loop time of 29.6672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.707 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.527 | 29.527 | 29.527 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020185 | 0.020185 | 0.020185 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.37 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950.0 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.66611036652, Press = 1.80105367723276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10443.532 -10443.532 -10519.38 -10519.38 293.53878 293.53878 28065.161 28065.161 -1087.7056 -1087.7056 44000 -10447.721 -10447.721 -10521.42 -10521.42 285.22327 285.22327 28056.854 28056.854 -895.35961 -895.35961 Loop time of 30.3279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.973 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.141 | 30.141 | 30.141 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 0.07 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.15366 | 0.15366 | 0.15366 | 0.0 | 0.51 Other | | 0.01319 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924.0 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63522760638, Press = -0.426739761210109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10447.721 -10447.721 -10521.42 -10521.42 285.22327 285.22327 28056.854 28056.854 -895.35961 -895.35961 45000 -10443.783 -10443.783 -10519.4 -10519.4 292.64342 292.64342 28009.685 28009.685 2038.2493 2038.2493 Loop time of 29.578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.921 ns/day, 8.216 hours/ns, 33.809 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.438 | 29.438 | 29.438 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040172 | 0.040172 | 0.040172 | 0.0 | 0.14 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.088966 | 0.088966 | 0.088966 | 0.0 | 0.30 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109.00 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118828.0 ave 118828 max 118828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118828 Ave neighs/atom = 59.414000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.592783220706, Press = 0.746951197433584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10443.783 -10443.783 -10519.4 -10519.4 292.64342 292.64342 28009.685 28009.685 2038.2493 2038.2493 46000 -10443.281 -10443.281 -10519.533 -10519.533 295.1051 295.1051 28055.988 28055.988 -618.1281 -618.1281 Loop time of 26.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 3.321 ns/day, 7.227 hours/ns, 38.434 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.878 | 25.878 | 25.878 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020249 | 0.020249 | 0.020249 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10991 | 0.10991 | 0.10991 | 0.0 | 0.42 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106.00 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119026.0 ave 119026 max 119026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119026 Ave neighs/atom = 59.513000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.591766878197, Press = 1.53254017804227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10443.281 -10443.281 -10519.533 -10519.533 295.1051 295.1051 28055.988 28055.988 -618.1281 -618.1281 47000 -10441.472 -10441.472 -10519.474 -10519.474 301.8784 301.8784 28065.768 28065.768 -1163.8784 -1163.8784 Loop time of 27.8192 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.946 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.696 | 27.696 | 27.696 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.092363 | 0.092363 | 0.092363 | 0.0 | 0.33 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888.0 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.594589135541, Press = -0.303446618061489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10441.472 -10441.472 -10519.474 -10519.474 301.8784 301.8784 28065.768 28065.768 -1163.8784 -1163.8784 48000 -10445.445 -10445.445 -10522.38 -10522.38 297.74954 297.74954 27998.363 27998.363 2210.1727 2210.1727 Loop time of 28.1685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.067 ns/day, 7.825 hours/ns, 35.501 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.048 | 28.048 | 28.048 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020556 | 0.020556 | 0.020556 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089651 | 0.089651 | 0.089651 | 0.0 | 0.32 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146.00 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888.0 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.661340197894, Press = 0.51792317035827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10445.445 -10445.445 -10522.38 -10522.38 297.74954 297.74954 27998.363 27998.363 2210.1727 2210.1727 49000 -10444.22 -10444.22 -10518.971 -10518.971 289.29238 289.29238 28068.102 28068.102 -1261.406 -1261.406 Loop time of 27.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.554 hours/ns, 36.770 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.036 | 27.036 | 27.036 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020439 | 0.020439 | 0.020439 | 0.0 | 0.08 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.48 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125.00 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119046.0 ave 119046 max 119046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119046 Ave neighs/atom = 59.523000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.655586364378, Press = 2.51381509015604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10444.22 -10444.22 -10518.971 -10518.971 289.29238 289.29238 28068.102 28068.102 -1261.406 -1261.406 50000 -10443.522 -10443.522 -10520.63 -10520.63 298.41779 298.41779 28071.168 28071.168 -1542.7081 -1542.7081 Loop time of 24.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.534 ns/day, 6.792 hours/ns, 40.899 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.311 | 24.311 | 24.311 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020159 | 0.020159 | 0.020159 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.44 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131.00 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118842.0 ave 118842 max 118842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118842 Ave neighs/atom = 59.421000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708403236258, Press = -0.306900271195809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10443.522 -10443.522 -10520.63 -10520.63 298.41779 298.41779 28071.168 28071.168 -1542.7081 -1542.7081 51000 -10445.106 -10445.106 -10519.506 -10519.506 287.9355 287.9355 28025.808 28025.808 826.05766 826.05766 Loop time of 26.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 3.314 ns/day, 7.242 hours/ns, 38.355 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.912 | 25.912 | 25.912 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020879 | 0.020879 | 0.020879 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12941 | 0.12941 | 0.12941 | 0.0 | 0.50 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140.00 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118902.0 ave 118902 max 118902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118902 Ave neighs/atom = 59.451000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.718400879566, Press = 0.561759428165424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10445.106 -10445.106 -10519.506 -10519.506 287.9355 287.9355 28025.808 28025.808 826.05766 826.05766 52000 -10442.925 -10442.925 -10520.996 -10520.996 302.14515 302.14515 28045.144 28045.144 -190.18264 -190.18264 Loop time of 25.4688 on 1 procs for 1000 steps with 2000 atoms Performance: 3.392 ns/day, 7.075 hours/ns, 39.264 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.349 | 25.349 | 25.349 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020254 | 0.020254 | 0.020254 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.089086 | 0.089086 | 0.089086 | 0.0 | 0.35 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970.0 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784384555283, Press = 0.748081265443913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10442.925 -10442.925 -10520.996 -10520.996 302.14515 302.14515 28045.144 28045.144 -190.18264 -190.18264 53000 -10443.118 -10443.118 -10521.969 -10521.969 305.15973 305.15973 28051.276 28051.276 -515.95895 -515.95895 Loop time of 25.7215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.359 ns/day, 7.145 hours/ns, 38.878 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.6 | 25.6 | 25.6 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089956 | 0.089956 | 0.089956 | 0.0 | 0.35 Other | | 0.01069 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118828.0 ave 118828 max 118828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118828 Ave neighs/atom = 59.414000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774472391602, Press = 0.318747286167412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10443.118 -10443.118 -10521.969 -10521.969 305.15973 305.15973 28051.276 28051.276 -515.95895 -515.95895 54000 -10445.829 -10445.829 -10521.84 -10521.84 294.17075 294.17075 28033.216 28033.216 375.74024 375.74024 Loop time of 24.4399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.535 ns/day, 6.789 hours/ns, 40.917 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.298 | 24.298 | 24.298 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02046 | 0.02046 | 0.02046 | 0.0 | 0.08 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.45 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118846.0 ave 118846 max 118846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118846 Ave neighs/atom = 59.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784230783626, Press = 0.404888497288087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10445.829 -10445.829 -10521.84 -10521.84 294.17075 294.17075 28033.216 28033.216 375.74024 375.74024 55000 -10443.686 -10443.686 -10518.242 -10518.242 288.53853 288.53853 28037.84 28037.84 430.41308 430.41308 Loop time of 26.3057 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.307 hours/ns, 38.015 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.146 | 26.146 | 26.146 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040103 | 0.040103 | 0.040103 | 0.0 | 0.15 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.41 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118862.0 ave 118862 max 118862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118862 Ave neighs/atom = 59.431000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.795576607234, Press = 0.537998843540495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10443.686 -10443.686 -10518.242 -10518.242 288.53853 288.53853 28037.84 28037.84 430.41308 430.41308 56000 -10445.732 -10445.732 -10519.798 -10519.798 286.64138 286.64138 28043.741 28043.741 -93.854082 -93.854082 Loop time of 26.7417 on 1 procs for 1000 steps with 2000 atoms Performance: 3.231 ns/day, 7.428 hours/ns, 37.395 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.58 | 26.58 | 26.58 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020466 | 0.020466 | 0.020466 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.13087 | 0.13087 | 0.13087 | 0.0 | 0.49 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918.0 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772883821926, Press = 0.733122424948509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10445.732 -10445.732 -10519.798 -10519.798 286.64138 286.64138 28043.741 28043.741 -93.854082 -93.854082 57000 -10442.306 -10442.306 -10518.985 -10518.985 296.75793 296.75793 28059.72 28059.72 -818.93252 -818.93252 Loop time of 26.9087 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.475 hours/ns, 37.163 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.761 | 26.761 | 26.761 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021028 | 0.021028 | 0.021028 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.43 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118826.0 ave 118826 max 118826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118826 Ave neighs/atom = 59.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.755938239018, Press = -0.00541385974835704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10442.306 -10442.306 -10518.985 -10518.985 296.75793 296.75793 28059.72 28059.72 -818.93252 -818.93252 58000 -10444.871 -10444.871 -10521.061 -10521.061 294.86111 294.86111 28005.082 28005.082 1914.9274 1914.9274 Loop time of 24.1024 on 1 procs for 1000 steps with 2000 atoms Performance: 3.585 ns/day, 6.695 hours/ns, 41.490 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.976 | 23.976 | 23.976 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 0.08 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.094525 | 0.094525 | 0.094525 | 0.0 | 0.39 Other | | 0.01109 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930.0 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821275423457, Press = 0.175735532250639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10444.871 -10444.871 -10521.061 -10521.061 294.86111 294.86111 28005.082 28005.082 1914.9274 1914.9274 59000 -10443.171 -10443.171 -10521.017 -10521.017 301.26925 301.26925 28045.698 28045.698 -262.71178 -262.71178 Loop time of 26.2418 on 1 procs for 1000 steps with 2000 atoms Performance: 3.292 ns/day, 7.289 hours/ns, 38.107 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.121 | 26.121 | 26.121 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089643 | 0.089643 | 0.089643 | 0.0 | 0.34 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174.00 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020.0 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837392343678, Press = 1.37529272664129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10443.171 -10443.171 -10521.017 -10521.017 301.26925 301.26925 28045.698 28045.698 -262.71178 -262.71178 60000 -10443.722 -10443.722 -10520.394 -10520.394 296.7286 296.7286 28081.985 28081.985 -2174.8517 -2174.8517 Loop time of 26.961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.205 ns/day, 7.489 hours/ns, 37.091 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.84 | 26.84 | 26.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 0.08 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089585 | 0.089585 | 0.089585 | 0.0 | 0.33 Other | | 0.01129 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118774.0 ave 118774 max 118774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118774 Ave neighs/atom = 59.387000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893920595567, Press = -0.100195948698059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10443.722 -10443.722 -10520.394 -10520.394 296.7286 296.7286 28081.985 28081.985 -2174.8517 -2174.8517 61000 -10442.593 -10442.593 -10521.353 -10521.353 304.81009 304.81009 28014.843 28014.843 1375.5209 1375.5209 Loop time of 26.4057 on 1 procs for 1000 steps with 2000 atoms Performance: 3.272 ns/day, 7.335 hours/ns, 37.871 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.262 | 26.262 | 26.262 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040589 | 0.040589 | 0.040589 | 0.0 | 0.15 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.092429 | 0.092429 | 0.092429 | 0.0 | 0.35 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788.0 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91161998096, Press = -0.13794861294792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10442.593 -10442.593 -10521.353 -10521.353 304.81009 304.81009 28014.843 28014.843 1375.5209 1375.5209 62000 -10446.31 -10446.31 -10522.632 -10522.632 295.37629 295.37629 28036.475 28036.475 106.96413 106.96413 Loop time of 25.5626 on 1 procs for 1000 steps with 2000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.120 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.382 | 25.382 | 25.382 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.16 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12927 | 0.12927 | 0.12927 | 0.0 | 0.51 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122.00 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118992.0 ave 118992 max 118992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118992 Ave neighs/atom = 59.496000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.930447630603, Press = 0.993803465966745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10446.31 -10446.31 -10522.632 -10522.632 295.37629 295.37629 28036.475 28036.475 106.96413 106.96413 63000 -10445.759 -10445.759 -10520.406 -10520.406 288.89492 288.89492 28053.56 28053.56 -662.68749 -662.68749 Loop time of 26.3554 on 1 procs for 1000 steps with 2000 atoms Performance: 3.278 ns/day, 7.321 hours/ns, 37.943 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.235 | 26.235 | 26.235 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089607 | 0.089607 | 0.089607 | 0.0 | 0.34 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3108.00 ave 3108 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883624165554, Press = 0.141930031418537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10445.759 -10445.759 -10520.406 -10520.406 288.89492 288.89492 28053.56 28053.56 -662.68749 -662.68749 64000 -10443.781 -10443.781 -10519.736 -10519.736 293.95114 293.95114 28027.748 28027.748 733.34081 733.34081 Loop time of 24.5073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.525 ns/day, 6.808 hours/ns, 40.804 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.346 | 24.346 | 24.346 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040517 | 0.040517 | 0.040517 | 0.0 | 0.17 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10979 | 0.10979 | 0.10979 | 0.0 | 0.45 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147.00 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924.0 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875817383139, Press = 0.14165593462247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10443.781 -10443.781 -10519.736 -10519.736 293.95114 293.95114 28027.748 28027.748 733.34081 733.34081 65000 -10444.424 -10444.424 -10521.363 -10521.363 297.76143 297.76143 28041.63 28041.63 -140.12414 -140.12414 Loop time of 26.5171 on 1 procs for 1000 steps with 2000 atoms Performance: 3.258 ns/day, 7.366 hours/ns, 37.712 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.376 | 26.376 | 26.376 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 0.08 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.41 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096.0 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849149530662, Press = 1.09664545883719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10444.424 -10444.424 -10521.363 -10521.363 297.76143 297.76143 28041.63 28041.63 -140.12414 -140.12414 66000 -10444.233 -10444.233 -10520.317 -10520.317 294.45353 294.45353 28090.303 28090.303 -2503.1547 -2503.1547 Loop time of 25.1014 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.973 hours/ns, 39.838 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.939 | 24.939 | 24.939 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020911 | 0.020911 | 0.020911 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.52 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920.0 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888156570817, Press = -0.542165484580487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10444.233 -10444.233 -10520.317 -10520.317 294.45353 294.45353 28090.303 28090.303 -2503.1547 -2503.1547 67000 -10443.478 -10443.478 -10519.896 -10519.896 295.7461 295.7461 27992.578 27992.578 2802.3783 2802.3783 Loop time of 25.3016 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.523 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.162 | 25.162 | 25.162 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020136 | 0.020136 | 0.020136 | 0.0 | 0.08 Output | 6.07e-05 | 6.07e-05 | 6.07e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.43 Other | | 0.01063 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113.00 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118722.0 ave 118722 max 118722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118722 Ave neighs/atom = 59.361000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893414595022, Press = -0.0807158398238762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10443.478 -10443.478 -10519.896 -10519.896 295.7461 295.7461 27992.578 27992.578 2802.3783 2802.3783 68000 -10448.346 -10448.346 -10522.182 -10522.182 285.75078 285.75078 28041.011 28041.011 -212.95064 -212.95064 Loop time of 26.126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.276 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.004 | 26.004 | 26.004 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020303 | 0.020303 | 0.020303 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091285 | 0.091285 | 0.091285 | 0.0 | 0.35 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3146.00 ave 3146 max 3146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119056.0 ave 119056 max 119056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119056 Ave neighs/atom = 59.528000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875870528206, Press = 0.960555839081254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10448.346 -10448.346 -10522.182 -10522.182 285.75078 285.75078 28041.011 28041.011 -212.95064 -212.95064 69000 -10444.395 -10444.395 -10520.222 -10520.222 293.46024 293.46024 28062.522 28062.522 -1199.6232 -1199.6232 Loop time of 24.9643 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.805 | 24.805 | 24.805 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12866 | 0.12866 | 0.12866 | 0.0 | 0.52 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129.00 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118942.0 ave 118942 max 118942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118942 Ave neighs/atom = 59.471000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881563189382, Press = -0.101747826978124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10444.395 -10444.395 -10520.222 -10520.222 293.46024 293.46024 28062.522 28062.522 -1199.6232 -1199.6232 70000 -10442.917 -10442.917 -10520.011 -10520.011 298.36117 298.36117 28022.131 28022.131 1110.559 1110.559 Loop time of 25.9245 on 1 procs for 1000 steps with 2000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.573 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.804 | 25.804 | 25.804 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.089559 | 0.089559 | 0.089559 | 0.0 | 0.35 Other | | 0.01039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118856.0 ave 118856 max 118856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118856 Ave neighs/atom = 59.428000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895212275708, Press = 0.115379961430081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10442.917 -10442.917 -10520.011 -10520.011 298.36117 298.36117 28022.131 28022.131 1110.559 1110.559 71000 -10447.549 -10447.549 -10521.461 -10521.461 286.04753 286.04753 28042.18 28042.18 -243.81847 -243.81847 Loop time of 25.4731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.257 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.333 | 25.333 | 25.333 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1092 | 0.1092 | 0.1092 | 0.0 | 0.43 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174.00 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916.0 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879338027835, Press = 1.01729055271922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10447.549 -10447.549 -10521.461 -10521.461 286.04753 286.04753 28042.18 28042.18 -243.81847 -243.81847 72000 -10442.172 -10442.172 -10519.03 -10519.03 297.44947 297.44947 28085.399 28085.399 -2162.373 -2162.373 Loop time of 23.7075 on 1 procs for 1000 steps with 2000 atoms Performance: 3.644 ns/day, 6.585 hours/ns, 42.181 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.567 | 23.567 | 23.567 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.46 Other | | 0.0107 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118858.0 ave 118858 max 118858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118858 Ave neighs/atom = 59.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.873742674642, Press = -0.46256763363247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10442.172 -10442.172 -10519.03 -10519.03 297.44947 297.44947 28085.399 28085.399 -2162.373 -2162.373 73000 -10444.656 -10444.656 -10519.164 -10519.164 288.35544 288.35544 27975.959 27975.959 3589.3989 3589.3989 Loop time of 22.8754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.777 ns/day, 6.354 hours/ns, 43.715 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.756 | 22.756 | 22.756 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019816 | 0.019816 | 0.019816 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08883 | 0.08883 | 0.08883 | 0.0 | 0.39 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3075.00 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118816.0 ave 118816 max 118816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118816 Ave neighs/atom = 59.408000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913237175488, Press = -0.108090386350649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10444.656 -10444.656 -10519.164 -10519.164 288.35544 288.35544 27975.959 27975.959 3589.3989 3589.3989 74000 -10442.2 -10442.2 -10518.775 -10518.775 296.35296 296.35296 28047.98 28047.98 -65.766544 -65.766544 Loop time of 23.0143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.754 ns/day, 6.393 hours/ns, 43.451 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.893 | 22.893 | 22.893 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02044 | 0.02044 | 0.02044 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090567 | 0.090567 | 0.090567 | 0.0 | 0.39 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119066.0 ave 119066 max 119066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119066 Ave neighs/atom = 59.533000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9266157579, Press = 1.24008260604495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10442.2 -10442.2 -10518.775 -10518.775 296.35296 296.35296 28047.98 28047.98 -65.766544 -65.766544 75000 -10447.078 -10447.078 -10520.777 -10520.777 285.22354 285.22354 28055.755 28055.755 -906.3538 -906.3538 Loop time of 23.205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.723 ns/day, 6.446 hours/ns, 43.094 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020171 | 0.020171 | 0.020171 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.089711 | 0.089711 | 0.089711 | 0.0 | 0.39 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3088.00 ave 3088 max 3088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118896.0 ave 118896 max 118896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118896 Ave neighs/atom = 59.448000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927447258617, Press = 0.0238192293128766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10447.078 -10447.078 -10520.777 -10520.777 285.22354 285.22354 28055.755 28055.755 -906.3538 -906.3538 76000 -10442.547 -10442.547 -10520.655 -10520.655 302.28706 302.28706 28030.357 28030.357 724.2403 724.2403 Loop time of 23.5311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.672 ns/day, 6.536 hours/ns, 42.497 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.411 | 23.411 | 23.411 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020133 | 0.020133 | 0.020133 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089268 | 0.089268 | 0.089268 | 0.0 | 0.38 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118814.0 ave 118814 max 118814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118814 Ave neighs/atom = 59.407000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943991334958, Press = 0.212714943101729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10442.547 -10442.547 -10520.655 -10520.655 302.28706 302.28706 28030.357 28030.357 724.2403 724.2403 77000 -10446.186 -10446.186 -10521.785 -10521.785 292.57322 292.57322 28043.222 28043.222 -187.98604 -187.98604 Loop time of 23.3882 on 1 procs for 1000 steps with 2000 atoms Performance: 3.694 ns/day, 6.497 hours/ns, 42.757 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.248 | 23.248 | 23.248 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020334 | 0.020334 | 0.020334 | 0.0 | 0.09 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.47 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129.00 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118868.0 ave 118868 max 118868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118868 Ave neighs/atom = 59.434000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916468994458, Press = 0.748416009696282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10446.186 -10446.186 -10521.785 -10521.785 292.57322 292.57322 28043.222 28043.222 -187.98604 -187.98604 78000 -10444.236 -10444.236 -10520.973 -10520.973 296.98011 296.98011 28093.434 28093.434 -2872.2553 -2872.2553 Loop time of 21.7189 on 1 procs for 1000 steps with 2000 atoms Performance: 3.978 ns/day, 6.033 hours/ns, 46.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.598 | 21.598 | 21.598 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089266 | 0.089266 | 0.089266 | 0.0 | 0.41 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140.00 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118914.0 ave 118914 max 118914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118914 Ave neighs/atom = 59.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903285432704, Press = -0.292532475856474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10444.236 -10444.236 -10520.973 -10520.973 296.98011 296.98011 28093.434 28093.434 -2872.2553 -2872.2553 79000 -10444.517 -10444.517 -10520.6 -10520.6 294.44732 294.44732 27995.438 27995.438 2463.7186 2463.7186 Loop time of 21.4399 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.956 hours/ns, 46.642 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.321 | 21.321 | 21.321 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088704 | 0.088704 | 0.088704 | 0.0 | 0.41 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118884.0 ave 118884 max 118884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118884 Ave neighs/atom = 59.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.896854544265, Press = -0.190604067659968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10444.517 -10444.517 -10520.6 -10520.6 294.44732 294.44732 27995.438 27995.438 2463.7186 2463.7186 80000 -10445.849 -10445.849 -10520.873 -10520.873 290.35097 290.35097 28029.771 28029.771 383.03892 383.03892 Loop time of 21.6936 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.026 hours/ns, 46.096 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.574 | 21.574 | 21.574 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020686 | 0.020686 | 0.020686 | 0.0 | 0.10 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.088968 | 0.088968 | 0.088968 | 0.0 | 0.41 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966.0 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895391285899, Press = 0.938634599967704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10445.849 -10445.849 -10520.873 -10520.873 290.35097 290.35097 28029.771 28029.771 383.03892 383.03892 81000 -10450.239 -10450.239 -10522.347 -10522.347 279.06712 279.06712 28059.342 28059.342 -1504.4009 -1504.4009 Loop time of 21.8881 on 1 procs for 1000 steps with 2000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.687 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.766 | 21.766 | 21.766 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089652 | 0.089652 | 0.089652 | 0.0 | 0.41 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104.00 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916.0 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.840970721486, Press = 0.161869535322432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10450.239 -10450.239 -10522.347 -10522.347 279.06712 279.06712 28059.342 28059.342 -1504.4009 -1504.4009 82000 -10444.594 -10444.594 -10521.038 -10521.038 295.84806 295.84806 28024.732 28024.732 796.67439 796.67439 Loop time of 21.9261 on 1 procs for 1000 steps with 2000 atoms Performance: 3.941 ns/day, 6.091 hours/ns, 45.608 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.804 | 21.804 | 21.804 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020327 | 0.020327 | 0.020327 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091512 | 0.091512 | 0.091512 | 0.0 | 0.42 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864.0 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.828400366695, Press = -0.0637921841467878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10444.594 -10444.594 -10521.038 -10521.038 295.84806 295.84806 28024.732 28024.732 796.67439 796.67439 83000 -10441.846 -10441.846 -10518.656 -10518.656 297.26302 297.26302 28036.133 28036.133 388.44423 388.44423 Loop time of 22.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.114 hours/ns, 45.433 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.888 | 21.888 | 21.888 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.10 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090324 | 0.090324 | 0.090324 | 0.0 | 0.41 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3163.00 ave 3163 max 3163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960.0 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870701169314, Press = 0.730792598455635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10441.846 -10441.846 -10518.656 -10518.656 297.26302 297.26302 28036.133 28036.133 388.44423 388.44423 84000 -10445.287 -10445.287 -10519.99 -10519.99 289.10561 289.10561 28084.569 28084.569 -2339.0962 -2339.0962 Loop time of 21.5802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.461 | 21.461 | 21.461 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020245 | 0.020245 | 0.020245 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088808 | 0.088808 | 0.088808 | 0.0 | 0.41 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3138.00 ave 3138 max 3138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119000.0 ave 119000 max 119000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119000 Ave neighs/atom = 59.500000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883737689801, Press = -0.0109601257918203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10445.287 -10445.287 -10519.99 -10519.99 289.10561 289.10561 28084.569 28084.569 -2339.0962 -2339.0962 85000 -10447.2 -10447.2 -10522.222 -10522.222 290.34402 290.34402 27998.079 27998.079 2092.357 2092.357 Loop time of 21.5744 on 1 procs for 1000 steps with 2000 atoms Performance: 4.005 ns/day, 5.993 hours/ns, 46.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.454 | 21.454 | 21.454 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020092 | 0.020092 | 0.020092 | 0.0 | 0.09 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.089455 | 0.089455 | 0.089455 | 0.0 | 0.41 Other | | 0.01062 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122.00 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118884.0 ave 118884 max 118884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118884 Ave neighs/atom = 59.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846875415369, Press = -0.41247122916684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10447.2 -10447.2 -10522.222 -10522.222 290.34402 290.34402 27998.079 27998.079 2092.357 2092.357 86000 -10444.281 -10444.281 -10519.657 -10519.657 291.71286 291.71286 28020.665 28020.665 1254.6896 1254.6896 Loop time of 21.5808 on 1 procs for 1000 steps with 2000 atoms Performance: 4.004 ns/day, 5.995 hours/ns, 46.337 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.461 | 21.461 | 21.461 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020192 | 0.020192 | 0.020192 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.08928 | 0.08928 | 0.08928 | 0.0 | 0.41 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125.00 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932.0 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841535973014, Press = 0.965220383173462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10444.281 -10444.281 -10519.657 -10519.657 291.71286 291.71286 28020.665 28020.665 1254.6896 1254.6896 87000 -10440.653 -10440.653 -10517.663 -10517.663 298.03517 298.03517 28073.133 28073.133 -1550.8843 -1550.8843 Loop time of 21.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.379 | 21.379 | 21.379 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020277 | 0.020277 | 0.020277 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089149 | 0.089149 | 0.089149 | 0.0 | 0.41 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143.00 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118910.0 ave 118910 max 118910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118910 Ave neighs/atom = 59.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841603004391, Press = 0.24112762809622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10440.653 -10440.653 -10517.663 -10517.663 298.03517 298.03517 28073.133 28073.133 -1550.8843 -1550.8843 88000 -10446.104 -10446.104 -10521.071 -10521.071 290.12997 290.12997 28033.909 28033.909 245.73427 245.73427 Loop time of 21.6756 on 1 procs for 1000 steps with 2000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.556 | 21.556 | 21.556 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089142 | 0.089142 | 0.089142 | 0.0 | 0.41 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145.00 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118804.0 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864358601889, Press = 0.0359627504501118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10446.104 -10446.104 -10521.071 -10521.071 290.12997 290.12997 28033.909 28033.909 245.73427 245.73427 89000 -10441.579 -10441.579 -10519.593 -10519.593 301.92263 301.92263 28023.489 28023.489 1098.38 1098.38 Loop time of 21.4728 on 1 procs for 1000 steps with 2000 atoms Performance: 4.024 ns/day, 5.965 hours/ns, 46.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021999 | 0.021999 | 0.021999 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088597 | 0.088597 | 0.088597 | 0.0 | 0.41 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118854.0 ave 118854 max 118854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118854 Ave neighs/atom = 59.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.892789524174, Press = 0.490160529881331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10441.579 -10441.579 -10519.593 -10519.593 301.92263 301.92263 28023.489 28023.489 1098.38 1098.38 90000 -10445.78 -10445.78 -10520.977 -10520.977 291.01806 291.01806 28064.555 28064.555 -1417.0701 -1417.0701 Loop time of 21.4049 on 1 procs for 1000 steps with 2000 atoms Performance: 4.036 ns/day, 5.946 hours/ns, 46.718 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.285 | 21.285 | 21.285 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020061 | 0.020061 | 0.020061 | 0.0 | 0.09 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.088789 | 0.088789 | 0.088789 | 0.0 | 0.41 Other | | 0.01056 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115.00 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118904.0 ave 118904 max 118904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118904 Ave neighs/atom = 59.452000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923002648392, Press = 0.621379200865719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10445.78 -10445.78 -10520.977 -10520.977 291.01806 291.01806 28064.555 28064.555 -1417.0701 -1417.0701 91000 -10445.83 -10445.83 -10522.206 -10522.206 295.5853 295.5853 28052.967 28052.967 -883.45173 -883.45173 Loop time of 21.4773 on 1 procs for 1000 steps with 2000 atoms Performance: 4.023 ns/day, 5.966 hours/ns, 46.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.358 | 21.358 | 21.358 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020337 | 0.020337 | 0.020337 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.088556 | 0.088556 | 0.088556 | 0.0 | 0.41 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118834.0 ave 118834 max 118834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118834 Ave neighs/atom = 59.417000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900177527498, Press = -0.44902638824702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10445.83 -10445.83 -10522.206 -10522.206 295.5853 295.5853 28052.967 28052.967 -883.45173 -883.45173 92000 -10440.854 -10440.854 -10518.875 -10518.875 301.94995 301.94995 28008.203 28008.203 1977.9665 1977.9665 Loop time of 21.4822 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.362 | 21.362 | 21.362 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020344 | 0.020344 | 0.020344 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088756 | 0.088756 | 0.088756 | 0.0 | 0.41 Other | | 0.01059 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118854.0 ave 118854 max 118854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118854 Ave neighs/atom = 59.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907808376838, Press = 0.337270724526106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10440.854 -10440.854 -10518.875 -10518.875 301.94995 301.94995 28008.203 28008.203 1977.9665 1977.9665 93000 -10445.589 -10445.589 -10520.211 -10520.211 288.79354 288.79354 28055.908 28055.908 -944.7512 -944.7512 Loop time of 21.4553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.336 | 21.336 | 21.336 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.088756 | 0.088756 | 0.088756 | 0.0 | 0.41 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3178.00 ave 3178 max 3178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118976.0 ave 118976 max 118976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118976 Ave neighs/atom = 59.488000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931688626524, Press = 0.715950714376889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10445.589 -10445.589 -10520.211 -10520.211 288.79354 288.79354 28055.908 28055.908 -944.7512 -944.7512 94000 -10441.894 -10441.894 -10519.261 -10519.261 299.41524 299.41524 28066.416 28066.416 -1295.0086 -1295.0086 Loop time of 22.0841 on 1 procs for 1000 steps with 2000 atoms Performance: 3.912 ns/day, 6.134 hours/ns, 45.282 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.965 | 21.965 | 21.965 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.08875 | 0.08875 | 0.08875 | 0.0 | 0.40 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099.00 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874.0 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 59.437000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 28041.5459776414 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0