# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998879432679*${_u_distance} variable latticeconst_converted equal 4.049998879432679*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999887943268 Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0698596988 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0698596988*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0698596988 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13288.427 -13288.427 -13439.96 -13439.96 293.15 293.15 66430.07 66430.07 2436.4703 2436.4703 1000 -13113.188 -13113.188 -13270.562 -13270.562 304.45098 304.45098 68076.303 68076.303 -527.2093 -527.2093 Loop time of 82.5598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.933 hours/ns, 12.112 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.198 | 82.198 | 82.198 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.16 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.21315 | 0.21315 | 0.21315 | 0.0 | 0.26 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13113.188 -13113.188 -13270.562 -13270.562 304.45098 304.45098 68076.303 68076.303 -527.2093 -527.2093 2000 -13131.578 -13131.578 -13279.787 -13279.787 286.72093 286.72093 67880.454 67880.454 441.73106 441.73106 Loop time of 79.5681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.102 hours/ns, 12.568 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.2 | 79.2 | 79.2 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057599 | 0.057599 | 0.057599 | 0.0 | 0.07 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.29184 | 0.29184 | 0.29184 | 0.0 | 0.37 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320364.0 ave 320364 max 320364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320364 Ave neighs/atom = 80.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13131.578 -13131.578 -13279.787 -13279.787 286.72093 286.72093 67880.454 67880.454 441.73106 441.73106 3000 -13122.272 -13122.272 -13273.816 -13273.816 293.17219 293.17219 67966.348 67966.348 183.1851 183.1851 Loop time of 82.0336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.053 ns/day, 22.787 hours/ns, 12.190 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.715 | 81.715 | 81.715 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03755 | 0.03755 | 0.03755 | 0.0 | 0.05 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.24232 | 0.24232 | 0.24232 | 0.0 | 0.30 Other | | 0.03903 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320682.0 ave 320682 max 320682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320682 Ave neighs/atom = 80.170500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13122.272 -13122.272 -13273.816 -13273.816 293.17219 293.17219 67966.348 67966.348 183.1851 183.1851 4000 -13128.516 -13128.516 -13279.702 -13279.702 292.48085 292.48085 67966.024 67966.024 -343.14234 -343.14234 Loop time of 81.1972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.555 hours/ns, 12.316 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.868 | 80.868 | 80.868 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057686 | 0.057686 | 0.057686 | 0.0 | 0.07 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.25192 | 0.25192 | 0.25192 | 0.0 | 0.31 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320588.0 ave 320588 max 320588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320588 Ave neighs/atom = 80.147000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13128.516 -13128.516 -13279.702 -13279.702 292.48085 292.48085 67966.024 67966.024 -343.14234 -343.14234 5000 -13121.865 -13121.865 -13275.129 -13275.129 296.50067 296.50067 67913.626 67913.626 565.03004 565.03004 Loop time of 84.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.536 hours/ns, 11.802 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.215 | 84.215 | 84.215 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13482 | 0.13482 | 0.13482 | 0.0 | 0.16 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.32244 | 0.32244 | 0.32244 | 0.0 | 0.38 Other | | 0.05913 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638.0 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.159500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.46944491392, Press = -46.43707703205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13121.865 -13121.865 -13275.129 -13275.129 296.50067 296.50067 67913.626 67913.626 565.03004 565.03004 6000 -13129.152 -13129.152 -13280.274 -13280.274 292.35563 292.35563 68041.2 68041.2 -1093.2565 -1093.2565 Loop time of 81.8013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.723 hours/ns, 12.225 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.497 | 81.497 | 81.497 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037415 | 0.037415 | 0.037415 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.22747 | 0.22747 | 0.22747 | 0.0 | 0.28 Other | | 0.039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320748.0 ave 320748 max 320748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320748 Ave neighs/atom = 80.187000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183152624462, Press = -13.2858155351392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13129.152 -13129.152 -13280.274 -13280.274 292.35563 292.35563 68041.2 68041.2 -1093.2565 -1093.2565 7000 -13123.513 -13123.513 -13278.03 -13278.03 298.9244 298.9244 67904.83 67904.83 445.14984 445.14984 Loop time of 81.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.742 hours/ns, 12.215 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.362 | 81.362 | 81.362 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077793 | 0.077793 | 0.077793 | 0.0 | 0.10 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.39075 | 0.39075 | 0.39075 | 0.0 | 0.48 Other | | 0.03882 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320396.0 ave 320396 max 320396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320396 Ave neighs/atom = 80.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370429673142, Press = 18.0301150025631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13123.513 -13123.513 -13278.03 -13278.03 298.9244 298.9244 67904.83 67904.83 445.14984 445.14984 8000 -13127.142 -13127.142 -13277.665 -13277.665 291.19615 291.19615 67948.661 67948.661 -18.188125 -18.188125 Loop time of 83.937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.316 hours/ns, 11.914 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.532 | 83.532 | 83.532 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097898 | 0.097898 | 0.097898 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.24782 | 0.24782 | 0.24782 | 0.0 | 0.30 Other | | 0.05931 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320736.0 ave 320736 max 320736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320736 Ave neighs/atom = 80.184000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.158723368127, Press = -13.2273426211465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13127.142 -13127.142 -13277.665 -13277.665 291.19615 291.19615 67948.661 67948.661 -18.188125 -18.188125 9000 -13124.419 -13124.419 -13276.154 -13276.154 293.54042 293.54042 67990.181 67990.181 -226.48604 -226.48604 Loop time of 73.0066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.280 hours/ns, 13.697 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.602 | 72.602 | 72.602 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097625 | 0.097625 | 0.097625 | 0.0 | 0.13 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26763 | 0.26763 | 0.26763 | 0.0 | 0.37 Other | | 0.03933 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320664.0 ave 320664 max 320664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320664 Ave neighs/atom = 80.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912119879036, Press = 4.79227795873442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13124.419 -13124.419 -13276.154 -13276.154 293.54042 293.54042 67990.181 67990.181 -226.48604 -226.48604 10000 -13132.72 -13132.72 -13281.509 -13281.509 287.84221 287.84221 67846.888 67846.888 631.80836 631.80836 Loop time of 70.8194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.672 hours/ns, 14.120 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.479 | 70.479 | 70.479 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.15 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.19839 | 0.19839 | 0.19839 | 0.0 | 0.28 Other | | 0.03404 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320592.0 ave 320592 max 320592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320592 Ave neighs/atom = 80.148000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.613615727725, Press = -1.45738517758622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13132.72 -13132.72 -13281.509 -13281.509 287.84221 287.84221 67846.888 67846.888 631.80836 631.80836 11000 -13126.05 -13126.05 -13274.58 -13274.58 287.34149 287.34149 68004.011 68004.011 -302.94985 -302.94985 Loop time of 75.3037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.918 hours/ns, 13.280 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.839 | 74.839 | 74.839 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09762 | 0.09762 | 0.09762 | 0.0 | 0.13 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.34792 | 0.34792 | 0.34792 | 0.0 | 0.46 Other | | 0.01899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320860.0 ave 320860 max 320860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320860 Ave neighs/atom = 80.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.555295936998, Press = 0.770863893109075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13126.05 -13126.05 -13274.58 -13274.58 287.34149 287.34149 68004.011 68004.011 -302.94985 -302.94985 12000 -13128.038 -13128.038 -13278.589 -13278.589 291.25154 291.25154 67864.16 67864.16 769.32195 769.32195 Loop time of 81.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.751 hours/ns, 12.210 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.641 | 81.641 | 81.641 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03736 | 0.03736 | 0.03736 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20527 | 0.20527 | 0.20527 | 0.0 | 0.25 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320370.0 ave 320370 max 320370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320370 Ave neighs/atom = 80.092500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.432714758343, Press = 1.08095892107371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13128.038 -13128.038 -13278.589 -13278.589 291.25154 291.25154 67864.16 67864.16 769.32195 769.32195 13000 -13124.963 -13124.963 -13275.909 -13275.909 292.01555 292.01555 68037.618 68037.618 -763.05428 -763.05428 Loop time of 65.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.257 hours/ns, 15.215 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.412 | 65.412 | 65.412 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057318 | 0.057318 | 0.057318 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.21691 | 0.21691 | 0.21691 | 0.0 | 0.33 Other | | 0.03889 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320780.0 ave 320780 max 320780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320780 Ave neighs/atom = 80.195000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.556119583619, Press = -3.35101613519735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13124.963 -13124.963 -13275.909 -13275.909 292.01555 292.01555 68037.618 68037.618 -763.05428 -763.05428 14000 -13126.464 -13126.464 -13278.119 -13278.119 293.38739 293.38739 67884.376 67884.376 641.64475 641.64475 Loop time of 72.5521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.153 hours/ns, 13.783 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.196 | 72.196 | 72.196 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067447 | 0.067447 | 0.067447 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.26927 | 0.26927 | 0.26927 | 0.0 | 0.37 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320266.0 ave 320266 max 320266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320266 Ave neighs/atom = 80.066500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604603955334, Press = 5.4964522397175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13126.464 -13126.464 -13278.119 -13278.119 293.38739 293.38739 67884.376 67884.376 641.64475 641.64475 15000 -13130.59 -13130.59 -13280.447 -13280.447 289.90813 289.90813 67902.831 67902.831 154.09424 154.09424 Loop time of 79.2656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.018 hours/ns, 12.616 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.86 | 78.86 | 78.86 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058836 | 0.058836 | 0.058836 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.30827 | 0.30827 | 0.30827 | 0.0 | 0.39 Other | | 0.03883 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320748.0 ave 320748 max 320748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320748 Ave neighs/atom = 80.187000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.61081092097, Press = -3.37768352191628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13130.59 -13130.59 -13280.447 -13280.447 289.90813 289.90813 67902.831 67902.831 154.09424 154.09424 16000 -13123.498 -13123.498 -13276.35 -13276.35 295.70279 295.70279 67984.242 67984.242 -180.13702 -180.13702 Loop time of 74.8617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.795 hours/ns, 13.358 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.514 | 74.514 | 74.514 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077487 | 0.077487 | 0.077487 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22861 | 0.22861 | 0.22861 | 0.0 | 0.31 Other | | 0.04142 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320792.0 ave 320792 max 320792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320792 Ave neighs/atom = 80.198000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.642655820943, Press = 1.92390543064101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13123.498 -13123.498 -13276.35 -13276.35 295.70279 295.70279 67984.242 67984.242 -180.13702 -180.13702 17000 -13129.291 -13129.291 -13278.468 -13278.468 288.59297 288.59297 67908.778 67908.778 360.89475 360.89475 Loop time of 71.9204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.978 hours/ns, 13.904 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.595 | 71.595 | 71.595 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058393 | 0.058393 | 0.058393 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24833 | 0.24833 | 0.24833 | 0.0 | 0.35 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320470.0 ave 320470 max 320470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320470 Ave neighs/atom = 80.117500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.713597691735, Press = 0.327051834483701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13129.291 -13129.291 -13278.468 -13278.468 288.59297 288.59297 67908.778 67908.778 360.89475 360.89475 18000 -13125.425 -13125.425 -13276.825 -13276.825 292.89402 292.89402 67973.69 67973.69 -108.57781 -108.57781 Loop time of 70.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.507 hours/ns, 14.240 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.854 | 69.854 | 69.854 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098804 | 0.098804 | 0.098804 | 0.0 | 0.14 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25283 | 0.25283 | 0.25283 | 0.0 | 0.36 Other | | 0.02011 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320794.0 ave 320794 max 320794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320794 Ave neighs/atom = 80.198500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.708849183093, Press = 0.523172741129121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13125.425 -13125.425 -13276.825 -13276.825 292.89402 292.89402 67973.69 67973.69 -108.57781 -108.57781 19000 -13125.162 -13125.162 -13278.141 -13278.141 295.94861 295.94861 67917.615 67917.615 336.49462 336.49462 Loop time of 69.5929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.331 hours/ns, 14.369 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.228 | 69.228 | 69.228 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077744 | 0.077744 | 0.077744 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26813 | 0.26813 | 0.26813 | 0.0 | 0.39 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320722.0 ave 320722 max 320722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320722 Ave neighs/atom = 80.180500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.5901462624, Press = -0.191570470642054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13125.162 -13125.162 -13278.141 -13278.141 295.94861 295.94861 67917.615 67917.615 336.49462 336.49462 20000 -13127.687 -13127.687 -13281.293 -13281.293 297.16264 297.16264 68002.931 68002.931 -802.29679 -802.29679 Loop time of 74.6363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.732 hours/ns, 13.398 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.24 | 74.24 | 74.24 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077677 | 0.077677 | 0.077677 | 0.0 | 0.10 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.30013 | 0.30013 | 0.30013 | 0.0 | 0.40 Other | | 0.01893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320730.0 ave 320730 max 320730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320730 Ave neighs/atom = 80.182500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619760609076, Press = 0.621408529594417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13127.687 -13127.687 -13281.293 -13281.293 297.16264 297.16264 68002.931 68002.931 -802.29679 -802.29679 21000 -13127.489 -13127.489 -13279.678 -13279.678 294.4183 294.4183 67844.861 67844.861 819.95078 819.95078 Loop time of 75.513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.144 ns/day, 20.976 hours/ns, 13.243 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.189 | 75.189 | 75.189 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037423 | 0.037423 | 0.037423 | 0.0 | 0.05 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.2679 | 0.2679 | 0.2679 | 0.0 | 0.35 Other | | 0.01912 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320494.0 ave 320494 max 320494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320494 Ave neighs/atom = 80.123500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.612798445386, Press = 0.708083218584066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13127.489 -13127.489 -13279.678 -13279.678 294.4183 294.4183 67844.861 67844.861 819.95078 819.95078 22000 -13124.167 -13124.167 -13276.492 -13276.492 294.68204 294.68204 68059.931 68059.931 -1018.2667 -1018.2667 Loop time of 79.8341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.176 hours/ns, 12.526 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.462 | 79.462 | 79.462 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083504 | 0.083504 | 0.083504 | 0.0 | 0.10 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.26984 | 0.26984 | 0.26984 | 0.0 | 0.34 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320842.0 ave 320842 max 320842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320842 Ave neighs/atom = 80.210500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.636020152502, Press = -0.525286820290572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13124.167 -13124.167 -13276.492 -13276.492 294.68204 294.68204 68059.931 68059.931 -1018.2667 -1018.2667 23000 -13126.084 -13126.084 -13278.701 -13278.701 295.24788 295.24788 67857.09 67857.09 822.85637 822.85637 Loop time of 74.6812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.745 hours/ns, 13.390 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.213 | 74.213 | 74.213 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.38826 | 0.38826 | 0.38826 | 0.0 | 0.52 Other | | 0.04158 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320228.0 ave 320228 max 320228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320228 Ave neighs/atom = 80.057000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.642292235082, Press = 1.07151008743352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13126.084 -13126.084 -13278.701 -13278.701 295.24788 295.24788 67857.09 67857.09 822.85637 822.85637 24000 -13124.304 -13124.304 -13274.47 -13274.47 290.50681 290.50681 67963.747 67963.747 53.571405 53.571405 Loop time of 58.9396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.372 hours/ns, 16.967 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.639 | 58.639 | 58.639 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037514 | 0.037514 | 0.037514 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.24247 | 0.24247 | 0.24247 | 0.0 | 0.41 Other | | 0.02032 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320964.0 ave 320964 max 320964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320964 Ave neighs/atom = 80.241000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.623149183599, Press = -0.141385348631901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13124.304 -13124.304 -13274.47 -13274.47 290.50681 290.50681 67963.747 67963.747 53.571405 53.571405 25000 -13130.933 -13130.933 -13280.569 -13280.569 289.48144 289.48144 67930.476 67930.476 -102.00165 -102.00165 Loop time of 59.7144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.587 hours/ns, 16.746 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.407 | 59.407 | 59.407 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040756 | 0.040756 | 0.040756 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.24765 | 0.24765 | 0.24765 | 0.0 | 0.41 Other | | 0.01901 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320718.0 ave 320718 max 320718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320718 Ave neighs/atom = 80.179500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.594538086519, Press = 0.377387099474528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13130.933 -13130.933 -13280.569 -13280.569 289.48144 289.48144 67930.476 67930.476 -102.00165 -102.00165 26000 -13125.87 -13125.87 -13278.183 -13278.183 294.66019 294.66019 67927.93 67927.93 134.41114 134.41114 Loop time of 59.882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.634 hours/ns, 16.700 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.61 | 59.61 | 59.61 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042483 | 0.042483 | 0.042483 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.2104 | 0.2104 | 0.2104 | 0.0 | 0.35 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320520.0 ave 320520 max 320520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320520 Ave neighs/atom = 80.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.596515238064, Press = 0.206220012395219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13125.87 -13125.87 -13278.183 -13278.183 294.66019 294.66019 67927.93 67927.93 134.41114 134.41114 27000 -13125.952 -13125.952 -13275.433 -13275.433 289.18096 289.18096 67961.299 67961.299 -24.123593 -24.123593 Loop time of 58.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.329 hours/ns, 17.011 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.453 | 58.453 | 58.453 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.2712 | 0.2712 | 0.2712 | 0.0 | 0.46 Other | | 0.01898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320620.0 ave 320620 max 320620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320620 Ave neighs/atom = 80.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.592156482771, Press = -0.266839955047893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13125.952 -13125.952 -13275.433 -13275.433 289.18096 289.18096 67961.299 67961.299 -24.123593 -24.123593 28000 -13127.105 -13127.105 -13278.985 -13278.985 293.82086 293.82086 67949.993 67949.993 -161.69846 -161.69846 Loop time of 55.0017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.278 hours/ns, 18.181 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.697 | 54.697 | 54.697 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058005 | 0.058005 | 0.058005 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.22817 | 0.22817 | 0.22817 | 0.0 | 0.41 Other | | 0.01874 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320500.0 ave 320500 max 320500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320500 Ave neighs/atom = 80.125000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.620043559563, Press = -0.236703602736695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13127.105 -13127.105 -13278.985 -13278.985 293.82086 293.82086 67949.993 67949.993 -161.69846 -161.69846 29000 -13129.475 -13129.475 -13278.356 -13278.356 288.02026 288.02026 67923.368 67923.368 119.58427 119.58427 Loop time of 55.4634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.406 hours/ns, 18.030 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.215 | 55.215 | 55.215 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 0.34 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320594.0 ave 320594 max 320594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320594 Ave neighs/atom = 80.148500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.562919201123, Press = 0.900423585667977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13129.475 -13129.475 -13278.356 -13278.356 288.02026 288.02026 67923.368 67923.368 119.58427 119.58427 30000 -13127.686 -13127.686 -13276.741 -13276.741 288.35612 288.35612 67896.954 67896.954 512.00591 512.00591 Loop time of 55.9763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.549 hours/ns, 17.865 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.69 | 55.69 | 55.69 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057763 | 0.057763 | 0.057763 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.21012 | 0.21012 | 0.21012 | 0.0 | 0.38 Other | | 0.01878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320644.0 ave 320644 max 320644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320644 Ave neighs/atom = 80.161000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.614386737484, Press = -1.68406366739935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13127.686 -13127.686 -13276.741 -13276.741 288.35612 288.35612 67896.954 67896.954 512.00591 512.00591 31000 -13120.596 -13120.596 -13272.097 -13272.097 293.0885 293.0885 68088.525 68088.525 -865.94498 -865.94498 Loop time of 51.02 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.172 hours/ns, 19.600 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.777 | 50.777 | 50.777 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037189 | 0.037189 | 0.037189 | 0.0 | 0.07 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18701 | 0.18701 | 0.18701 | 0.0 | 0.37 Other | | 0.01869 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320856.0 ave 320856 max 320856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320856 Ave neighs/atom = 80.214000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.674162625363, Press = 0.800178471064349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13120.596 -13120.596 -13272.097 -13272.097 293.0885 293.0885 68088.525 68088.525 -865.94498 -865.94498 32000 -13125.854 -13125.854 -13279.2 -13279.2 296.6596 296.6596 67881.174 67881.174 587.41662 587.41662 Loop time of 51.3698 on 1 procs for 1000 steps with 4000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.467 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.099 | 51.099 | 51.099 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037054 | 0.037054 | 0.037054 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.21268 | 0.21268 | 0.21268 | 0.0 | 0.41 Other | | 0.02063 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320064.0 ave 320064 max 320064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320064 Ave neighs/atom = 80.016000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739234208121, Press = -0.154829789106176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13125.854 -13125.854 -13279.2 -13279.2 296.6596 296.6596 67881.174 67881.174 587.41662 587.41662 33000 -13126.948 -13126.948 -13278.458 -13278.458 293.1072 293.1072 67963.861 67963.861 -221.42378 -221.42378 Loop time of 51.4553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.293 hours/ns, 19.434 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.187 | 51.187 | 51.187 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.37 Other | | 0.04154 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320784.0 ave 320784 max 320784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320784 Ave neighs/atom = 80.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.757703411519, Press = -0.439664789454673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13126.948 -13126.948 -13278.458 -13278.458 293.1072 293.1072 67963.861 67963.861 -221.42378 -221.42378 34000 -13129.322 -13129.322 -13279 -13279 289.56119 289.56119 67887.943 67887.943 478.34421 478.34421 Loop time of 52.9189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.700 hours/ns, 18.897 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.673 | 52.673 | 52.673 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18951 | 0.18951 | 0.18951 | 0.0 | 0.36 Other | | 0.0189 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320508.0 ave 320508 max 320508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320508 Ave neighs/atom = 80.127000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.696337160478, Press = 0.488654980464036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13129.322 -13129.322 -13279 -13279 289.56119 289.56119 67887.943 67887.943 478.34421 478.34421 35000 -13126.264 -13126.264 -13277.586 -13277.586 292.74334 292.74334 67990.467 67990.467 -408.46154 -408.46154 Loop time of 52.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.584 hours/ns, 19.047 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.219 | 52.219 | 52.219 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037284 | 0.037284 | 0.037284 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.19754 | 0.19754 | 0.19754 | 0.0 | 0.38 Other | | 0.04871 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320812.0 ave 320812 max 320812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320812 Ave neighs/atom = 80.203000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.705300918753, Press = -0.483232333428707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13126.264 -13126.264 -13277.586 -13277.586 292.74334 292.74334 67990.467 67990.467 -408.46154 -408.46154 36000 -13128.711 -13128.711 -13282.573 -13282.573 297.65629 297.65629 67886.927 67886.927 262.467 262.467 Loop time of 53.4393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.844 hours/ns, 18.713 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.155 | 53.155 | 53.155 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057133 | 0.057133 | 0.057133 | 0.0 | 0.11 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.2083 | 0.2083 | 0.2083 | 0.0 | 0.39 Other | | 0.01886 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320398.0 ave 320398 max 320398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320398 Ave neighs/atom = 80.099500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.634222563635, Press = 0.460545282415024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13128.711 -13128.711 -13282.573 -13282.573 297.65629 297.65629 67886.927 67886.927 262.467 262.467 37000 -13128.359 -13128.359 -13278.923 -13278.923 291.27528 291.27528 67966.277 67966.277 -278.51678 -278.51678 Loop time of 51.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.686 ns/day, 14.236 hours/ns, 19.513 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.945 | 50.945 | 50.945 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037238 | 0.037238 | 0.037238 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.2483 | 0.2483 | 0.2483 | 0.0 | 0.48 Other | | 0.01869 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320670.0 ave 320670 max 320670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320670 Ave neighs/atom = 80.167500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.65941358629, Press = -1.23997402039107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13128.359 -13128.359 -13278.923 -13278.923 291.27528 291.27528 67966.277 67966.277 -278.51678 -278.51678 38000 -13122.054 -13122.054 -13274.188 -13274.188 294.31285 294.31285 67979.906 67979.906 12.863074 12.863074 Loop time of 54.3627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.101 hours/ns, 18.395 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.099 | 54.099 | 54.099 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057466 | 0.057466 | 0.057466 | 0.0 | 0.11 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.31 Other | | 0.03875 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320580.0 ave 320580 max 320580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320580 Ave neighs/atom = 80.145000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.718428155287, Press = 1.24216358433019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13122.054 -13122.054 -13274.188 -13274.188 294.31285 294.31285 67979.906 67979.906 12.863074 12.863074 39000 -13128.203 -13128.203 -13278.88 -13278.88 291.49502 291.49502 67902.785 67902.785 385.7259 385.7259 Loop time of 52.96 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.711 hours/ns, 18.882 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.617 | 52.617 | 52.617 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057068 | 0.057068 | 0.057068 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.24747 | 0.24747 | 0.24747 | 0.0 | 0.47 Other | | 0.03876 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320684.0 ave 320684 max 320684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320684 Ave neighs/atom = 80.171000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.719865044186, Press = -1.03340299570574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13128.203 -13128.203 -13278.88 -13278.88 291.49502 291.49502 67902.785 67902.785 385.7259 385.7259 40000 -13124.187 -13124.187 -13274.57 -13274.57 290.92538 290.92538 67983.795 67983.795 -122.38093 -122.38093 Loop time of 52.1163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.477 hours/ns, 19.188 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.873 | 51.873 | 51.873 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037009 | 0.037009 | 0.037009 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.18744 | 0.18744 | 0.18744 | 0.0 | 0.36 Other | | 0.01879 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320870.0 ave 320870 max 320870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320870 Ave neighs/atom = 80.217500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.704169588773, Press = 0.316110462785873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13124.187 -13124.187 -13274.57 -13274.57 290.92538 290.92538 67983.795 67983.795 -122.38093 -122.38093 41000 -13130.253 -13130.253 -13281.135 -13281.135 291.89085 291.89085 67852.342 67852.342 668.50341 668.50341 Loop time of 50.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.981 hours/ns, 19.869 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.087 | 50.087 | 50.087 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18751 | 0.18751 | 0.18751 | 0.0 | 0.37 Other | | 0.01884 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320570.0 ave 320570 max 320570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320570 Ave neighs/atom = 80.142500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.679324447837, Press = -0.22511047824932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13130.253 -13130.253 -13281.135 -13281.135 291.89085 291.89085 67852.342 67852.342 668.50341 668.50341 42000 -13124.469 -13124.469 -13274.916 -13274.916 291.04998 291.04998 68020.485 68020.485 -504.41985 -504.41985 Loop time of 51.023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.173 hours/ns, 19.599 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.789 | 50.789 | 50.789 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039988 | 0.039988 | 0.039988 | 0.0 | 0.08 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.17522 | 0.17522 | 0.17522 | 0.0 | 0.34 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320958.0 ave 320958 max 320958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320958 Ave neighs/atom = 80.239500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673151374797, Press = -0.268404809234944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13124.469 -13124.469 -13274.916 -13274.916 291.04998 291.04998 68020.485 68020.485 -504.41985 -504.41985 43000 -13127.146 -13127.146 -13279.416 -13279.416 294.57763 294.57763 67889.466 67889.466 441.7951 441.7951 Loop time of 53.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.628 ns/day, 14.743 hours/ns, 18.841 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.75 | 52.75 | 52.75 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057327 | 0.057327 | 0.057327 | 0.0 | 0.11 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.24948 | 0.24948 | 0.24948 | 0.0 | 0.47 Other | | 0.01867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320380.0 ave 320380 max 320380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320380 Ave neighs/atom = 80.095000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.626196552414, Press = 0.602722205530435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13127.146 -13127.146 -13279.416 -13279.416 294.57763 294.57763 67889.466 67889.466 441.7951 441.7951 44000 -13126.001 -13126.001 -13277.103 -13277.103 292.31649 292.31649 68005.705 68005.705 -583.51887 -583.51887 Loop time of 51.757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.669 ns/day, 14.377 hours/ns, 19.321 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.533 | 51.533 | 51.533 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037133 | 0.037133 | 0.037133 | 0.0 | 0.07 Output | 6.58e-05 | 6.58e-05 | 6.58e-05 | 0.0 | 0.00 Modify | 0.16776 | 0.16776 | 0.16776 | 0.0 | 0.32 Other | | 0.01875 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320782.0 ave 320782 max 320782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320782 Ave neighs/atom = 80.195500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.634666840334, Press = -1.34155976774668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13126.001 -13126.001 -13277.103 -13277.103 292.31649 292.31649 68005.705 68005.705 -583.51887 -583.51887 45000 -13131.282 -13131.282 -13278.424 -13278.424 284.65651 284.65651 67915.701 67915.701 203.06865 203.06865 Loop time of 52.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.475 hours/ns, 19.190 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.887 | 51.887 | 51.887 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037364 | 0.037364 | 0.037364 | 0.0 | 0.07 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.32 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320440.0 ave 320440 max 320440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320440 Ave neighs/atom = 80.110000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.599857751626, Press = 0.918161965515632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13131.282 -13131.282 -13278.424 -13278.424 284.65651 284.65651 67915.701 67915.701 203.06865 203.06865 46000 -13125.031 -13125.031 -13277.106 -13277.106 294.19867 294.19867 67909.991 67909.991 451.55049 451.55049 Loop time of 52.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.641 hours/ns, 18.973 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.443 | 52.443 | 52.443 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03724 | 0.03724 | 0.03724 | 0.0 | 0.07 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.20789 | 0.20789 | 0.20789 | 0.0 | 0.39 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320766.0 ave 320766 max 320766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320766 Ave neighs/atom = 80.191500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.575893566949, Press = -0.253377577994914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13125.031 -13125.031 -13277.106 -13277.106 294.19867 294.19867 67909.991 67909.991 451.55049 451.55049 47000 -13131.659 -13131.659 -13279.815 -13279.815 286.6172 286.6172 67940.465 67940.465 -137.76767 -137.76767 Loop time of 52.7803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.661 hours/ns, 18.946 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.492 | 52.492 | 52.492 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 0.11 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21158 | 0.21158 | 0.21158 | 0.0 | 0.40 Other | | 0.01891 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320766.0 ave 320766 max 320766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320766 Ave neighs/atom = 80.191500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.549413208234, Press = 0.0316153897584547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13131.659 -13131.659 -13279.815 -13279.815 286.6172 286.6172 67940.465 67940.465 -137.76767 -137.76767 48000 -13124.322 -13124.322 -13273.129 -13273.129 287.87771 287.87771 67914.161 67914.161 675.94072 675.94072 Loop time of 50.8031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.112 hours/ns, 19.684 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.578 | 50.578 | 50.578 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038033 | 0.038033 | 0.038033 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.33 Other | | 0.01883 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320630.0 ave 320630 max 320630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320630 Ave neighs/atom = 80.157500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.548813396955, Press = 0.320843923894093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13124.322 -13124.322 -13273.129 -13273.129 287.87771 287.87771 67914.161 67914.161 675.94072 675.94072 49000 -13125.965 -13125.965 -13276.323 -13276.323 290.87747 290.87747 67945.657 67945.657 145.6813 145.6813 Loop time of 46.7891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.997 hours/ns, 21.372 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.566 | 46.566 | 46.566 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036919 | 0.036919 | 0.036919 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16735 | 0.16735 | 0.16735 | 0.0 | 0.36 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320826.0 ave 320826 max 320826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320826 Ave neighs/atom = 80.206500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.581215497807, Press = -0.708444543415944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13125.965 -13125.965 -13276.323 -13276.323 290.87747 290.87747 67945.657 67945.657 145.6813 145.6813 50000 -13122.33 -13122.33 -13276.314 -13276.314 297.89151 297.89151 68018.66 68018.66 -579.78671 -579.78671 Loop time of 48.0061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.335 hours/ns, 20.831 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.76 | 47.76 | 47.76 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037438 | 0.037438 | 0.037438 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.35 Other | | 0.03907 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320618.0 ave 320618 max 320618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320618 Ave neighs/atom = 80.154500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.610840560722, Press = 0.665790028728952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13122.33 -13122.33 -13276.314 -13276.314 297.89151 297.89151 68018.66 68018.66 -579.78671 -579.78671 51000 -13129.905 -13129.905 -13281.961 -13281.961 294.16376 294.16376 67821.646 67821.646 948.76764 948.76764 Loop time of 48.9262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.591 hours/ns, 20.439 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.683 | 48.683 | 48.683 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18761 | 0.18761 | 0.18761 | 0.0 | 0.38 Other | | 0.01886 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320388.0 ave 320388 max 320388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320388 Ave neighs/atom = 80.097000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.63069033717, Press = -0.211220210522317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13129.905 -13129.905 -13281.961 -13281.961 294.16376 294.16376 67821.646 67821.646 948.76764 948.76764 52000 -13124.399 -13124.399 -13275.587 -13275.587 292.483 292.483 68096.261 68096.261 -1288.4969 -1288.4969 Loop time of 48.4564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.460 hours/ns, 20.637 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.168 | 48.168 | 48.168 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037178 | 0.037178 | 0.037178 | 0.0 | 0.08 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.22859 | 0.22859 | 0.22859 | 0.0 | 0.47 Other | | 0.02268 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321040.0 ave 321040 max 321040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321040 Ave neighs/atom = 80.260000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622442876739, Press = -0.26243642641827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13124.399 -13124.399 -13275.587 -13275.587 292.483 292.483 68096.261 68096.261 -1288.4969 -1288.4969 53000 -13129.092 -13129.092 -13280.158 -13280.158 292.24647 292.24647 67784.428 67784.428 1395.4664 1395.4664 Loop time of 48.9735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.764 ns/day, 13.604 hours/ns, 20.419 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.738 | 48.738 | 48.738 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17895 | 0.17895 | 0.17895 | 0.0 | 0.37 Other | | 0.01913 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320260.0 ave 320260 max 320260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320260 Ave neighs/atom = 80.065000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.596303478869, Press = 0.908076350240901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13129.092 -13129.092 -13280.158 -13280.158 292.24647 292.24647 67784.428 67784.428 1395.4664 1395.4664 54000 -13126.887 -13126.887 -13278.894 -13278.894 294.06766 294.06766 68011.478 68011.478 -692.66239 -692.66239 Loop time of 47.5844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.355 | 47.355 | 47.355 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042116 | 0.042116 | 0.042116 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.35 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321008.0 ave 321008 max 321008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321008 Ave neighs/atom = 80.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.597038241971, Press = -0.347655194028998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13126.887 -13126.887 -13278.894 -13278.894 294.06766 294.06766 68011.478 68011.478 -692.66239 -692.66239 55000 -13123.531 -13123.531 -13274.554 -13274.554 292.16433 292.16433 67964.636 67964.636 85.01507 85.01507 Loop time of 47.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.294 hours/ns, 20.895 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.634 | 47.634 | 47.634 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037347 | 0.037347 | 0.037347 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.35 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320368.0 ave 320368 max 320368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320368 Ave neighs/atom = 80.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.602780426371, Press = 0.286869253653644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13123.531 -13123.531 -13274.554 -13274.554 292.16433 292.16433 67964.636 67964.636 85.01507 85.01507 56000 -13127.587 -13127.587 -13278.941 -13278.941 292.80331 292.80331 67923.985 67923.985 84.651364 84.651364 Loop time of 47.5659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.213 hours/ns, 21.023 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.321 | 47.321 | 47.321 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057318 | 0.057318 | 0.057318 | 0.0 | 0.12 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16864 | 0.16864 | 0.16864 | 0.0 | 0.35 Other | | 0.01916 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320452.0 ave 320452 max 320452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320452 Ave neighs/atom = 80.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.612536523797, Press = -0.503533121049037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13127.587 -13127.587 -13278.941 -13278.941 292.80331 292.80331 67923.985 67923.985 84.651364 84.651364 57000 -13125.804 -13125.804 -13275.244 -13275.244 289.10194 289.10194 68010.545 68010.545 -415.82949 -415.82949 Loop time of 48.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.353 hours/ns, 20.802 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.828 | 47.828 | 47.828 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18762 | 0.18762 | 0.18762 | 0.0 | 0.39 Other | | 0.01884 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320708.0 ave 320708 max 320708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320708 Ave neighs/atom = 80.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.590553823499, Press = 0.362659324257429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13125.804 -13125.804 -13275.244 -13275.244 289.10194 289.10194 68010.545 68010.545 -415.82949 -415.82949 58000 -13125.862 -13125.862 -13277.688 -13277.688 293.71756 293.71756 67788.641 67788.641 1571.6644 1571.6644 Loop time of 48.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.552 hours/ns, 20.497 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.562 | 48.562 | 48.562 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037079 | 0.037079 | 0.037079 | 0.0 | 0.08 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.35 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320630.0 ave 320630 max 320630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320630 Ave neighs/atom = 80.157500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.579666825739, Press = -0.415077463754037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13125.862 -13125.862 -13277.688 -13277.688 293.71756 293.71756 67788.641 67788.641 1571.6644 1571.6644 59000 -13127.411 -13127.411 -13276.708 -13276.708 288.82515 288.82515 68001.207 68001.207 -513.41414 -513.41414 Loop time of 47.2314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.120 hours/ns, 21.172 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.968 | 46.968 | 46.968 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20736 | 0.20736 | 0.20736 | 0.0 | 0.44 Other | | 0.01887 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321150.0 ave 321150 max 321150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321150 Ave neighs/atom = 80.287500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.565758588624, Press = -0.00746761874389347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13127.411 -13127.411 -13276.708 -13276.708 288.82515 288.82515 68001.207 68001.207 -513.41414 -513.41414 60000 -13120.557 -13120.557 -13276.524 -13276.524 301.72856 301.72856 67927.544 67927.544 343.72487 343.72487 Loop time of 47.2443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.123 hours/ns, 21.167 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.978 | 46.978 | 46.978 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057403 | 0.057403 | 0.057403 | 0.0 | 0.12 Output | 7.27e-05 | 7.27e-05 | 7.27e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.36 Other | | 0.03968 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320382.0 ave 320382 max 320382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320382 Ave neighs/atom = 80.095500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.597046949597, Press = 0.253239370477252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13120.557 -13120.557 -13276.524 -13276.524 301.72856 301.72856 67927.544 67927.544 343.72487 343.72487 61000 -13125.632 -13125.632 -13277.354 -13277.354 293.5162 293.5162 67959.369 67959.369 -81.009804 -81.009804 Loop time of 48.5016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.258 | 48.258 | 48.258 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03725 | 0.03725 | 0.03725 | 0.0 | 0.08 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.18761 | 0.18761 | 0.18761 | 0.0 | 0.39 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320658.0 ave 320658 max 320658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320658 Ave neighs/atom = 80.164500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.592662225197, Press = -0.33319537455457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13125.632 -13125.632 -13277.354 -13277.354 293.5162 293.5162 67959.369 67959.369 -81.009804 -81.009804 62000 -13131.889 -13131.889 -13279.13 -13279.13 284.84901 284.84901 67972.109 67972.109 -403.62313 -403.62313 Loop time of 49.0893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.636 hours/ns, 20.371 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.866 | 48.866 | 48.866 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037459 | 0.037459 | 0.037459 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.34 Other | | 0.01881 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320464.0 ave 320464 max 320464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320464 Ave neighs/atom = 80.116000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.582712061054, Press = 0.321487758970538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13131.889 -13131.889 -13279.13 -13279.13 284.84901 284.84901 67972.109 67972.109 -403.62313 -403.62313 63000 -13124.667 -13124.667 -13279.661 -13279.661 299.84743 299.84743 67836.54 67836.54 1024.0478 1024.0478 Loop time of 48.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.789 ns/day, 13.415 hours/ns, 20.707 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.05 | 48.05 | 48.05 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.39 Other | | 0.01858 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320530.0 ave 320530 max 320530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320530 Ave neighs/atom = 80.132500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.563964537559, Press = -0.381327066727705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13124.667 -13124.667 -13279.661 -13279.661 299.84743 299.84743 67836.54 67836.54 1024.0478 1024.0478 64000 -13131.348 -13131.348 -13279.896 -13279.896 287.37592 287.37592 68057.68 68057.68 -1287.6927 -1287.6927 Loop time of 47.4687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 ns/day, 13.186 hours/ns, 21.066 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.243 | 47.243 | 47.243 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038417 | 0.038417 | 0.038417 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.35 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320782.0 ave 320782 max 320782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320782 Ave neighs/atom = 80.195500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.555205336679, Press = -0.0690774861426017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13131.348 -13131.348 -13279.896 -13279.896 287.37592 287.37592 68057.68 68057.68 -1287.6927 -1287.6927 65000 -13122.602 -13122.602 -13276.787 -13276.787 298.28139 298.28139 67939.538 67939.538 246.45542 246.45542 Loop time of 48.9175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.766 ns/day, 13.588 hours/ns, 20.443 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.673 | 48.673 | 48.673 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.18825 | 0.18825 | 0.18825 | 0.0 | 0.38 Other | | 0.01897 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320194.0 ave 320194 max 320194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320194 Ave neighs/atom = 80.048500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.537281342041, Press = 0.0943015447728976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13122.602 -13122.602 -13276.787 -13276.787 298.28139 298.28139 67939.538 67939.538 246.45542 246.45542 66000 -13124.704 -13124.704 -13271.469 -13271.469 283.92745 283.92745 67958.198 67958.198 365.28623 365.28623 Loop time of 47.4081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.169 hours/ns, 21.093 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.185 | 47.185 | 47.185 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037139 | 0.037139 | 0.037139 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 0.35 Other | | 0.01872 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320710.0 ave 320710 max 320710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320710 Ave neighs/atom = 80.177500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.524116283863, Press = 0.037093730236309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13124.704 -13124.704 -13271.469 -13271.469 283.92745 283.92745 67958.198 67958.198 365.28623 365.28623 67000 -13126.715 -13126.715 -13278.145 -13278.145 292.95215 292.95215 67919.394 67919.394 246.69924 246.69924 Loop time of 44.7578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.433 hours/ns, 22.342 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.534 | 44.534 | 44.534 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.37 Other | | 0.01893 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320720.0 ave 320720 max 320720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320720 Ave neighs/atom = 80.180000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.524330731637, Press = -0.0990973648924957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13126.715 -13126.715 -13278.145 -13278.145 292.95215 292.95215 67919.394 67919.394 246.69924 246.69924 68000 -13123.829 -13123.829 -13274.436 -13274.436 291.35993 291.35993 68012.77 68012.77 -419.71149 -419.71149 Loop time of 44.2047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.279 hours/ns, 22.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.983 | 43.983 | 43.983 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036788 | 0.036788 | 0.036788 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.38 Other | | 0.01874 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320768.0 ave 320768 max 320768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320768 Ave neighs/atom = 80.192000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.528794248896, Press = -0.0147168787842204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13123.829 -13123.829 -13274.436 -13274.436 291.35993 291.35993 68012.77 68012.77 -419.71149 -419.71149 69000 -13126.409 -13126.409 -13275.225 -13275.225 287.89497 287.89497 67906.648 67906.648 629.57892 629.57892 Loop time of 44.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.202 | 44.202 | 44.202 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036759 | 0.036759 | 0.036759 | 0.0 | 0.08 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.38 Other | | 0.01862 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320418.0 ave 320418 max 320418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320418 Ave neighs/atom = 80.104500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.55419605213, Press = 0.146182224736829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13126.409 -13126.409 -13275.225 -13275.225 287.89497 287.89497 67906.648 67906.648 629.57892 629.57892 70000 -13119.362 -13119.362 -13272.983 -13272.983 297.19045 297.19045 68018.105 68018.105 -209.89143 -209.89143 Loop time of 44.3293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.314 hours/ns, 22.558 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.105 | 44.105 | 44.105 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 0.08 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.38 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320836.0 ave 320836 max 320836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320836 Ave neighs/atom = 80.209000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.580789098159, Press = -0.305075853967819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13119.362 -13119.362 -13272.983 -13272.983 297.19045 297.19045 68018.105 68018.105 -209.89143 -209.89143 71000 -13127.639 -13127.639 -13278.124 -13278.124 291.12373 291.12373 67933.609 67933.609 98.797667 98.797667 Loop time of 44.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.249 hours/ns, 22.677 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.871 | 43.871 | 43.871 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036892 | 0.036892 | 0.036892 | 0.0 | 0.08 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.17058 | 0.17058 | 0.17058 | 0.0 | 0.39 Other | | 0.01886 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320534.0 ave 320534 max 320534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320534 Ave neighs/atom = 80.133500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616367009372, Press = 0.348280513099869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13127.639 -13127.639 -13278.124 -13278.124 291.12373 291.12373 67933.609 67933.609 98.797667 98.797667 72000 -13123.736 -13123.736 -13275.792 -13275.792 294.16365 294.16365 67984.092 67984.092 -141.36615 -141.36615 Loop time of 43.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.211 hours/ns, 22.749 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.737 | 43.737 | 43.737 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037013 | 0.037013 | 0.037013 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16623 | 0.16623 | 0.16623 | 0.0 | 0.38 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320596.0 ave 320596 max 320596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320596 Ave neighs/atom = 80.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.637922441176, Press = -0.530405704631243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13123.736 -13123.736 -13275.792 -13275.792 294.16365 294.16365 67984.092 67984.092 -141.36615 -141.36615 73000 -13126.267 -13126.267 -13279.559 -13279.559 296.55395 296.55395 67939.564 67939.564 -3.775111 -3.775111 Loop time of 43.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.732 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.768 | 43.768 | 43.768 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037215 | 0.037215 | 0.037215 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 0.38 Other | | 0.01875 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320620.0 ave 320620 max 320620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320620 Ave neighs/atom = 80.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.651853945707, Press = 0.507143332311449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13126.267 -13126.267 -13279.559 -13279.559 296.55395 296.55395 67939.564 67939.564 -3.775111 -3.775111 74000 -13119.085 -13119.085 -13275.631 -13275.631 302.84847 302.84847 67963.128 67963.128 151.52182 151.52182 Loop time of 44.5439 on 1 procs for 1000 steps with 4000 atoms Performance: 1.940 ns/day, 12.373 hours/ns, 22.450 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.32 | 44.32 | 44.32 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037418 | 0.037418 | 0.037418 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 0.38 Other | | 0.01895 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320812.0 ave 320812 max 320812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320812 Ave neighs/atom = 80.203000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.678566626454, Press = -0.550023239461855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13119.085 -13119.085 -13275.631 -13275.631 302.84847 302.84847 67963.128 67963.128 151.52182 151.52182 75000 -13125.707 -13125.707 -13278.115 -13278.115 294.84221 294.84221 67983.914 67983.914 -294.82992 -294.82992 Loop time of 43.8529 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.803 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.63 | 43.63 | 43.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036945 | 0.036945 | 0.036945 | 0.0 | 0.08 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.1668 | 0.1668 | 0.1668 | 0.0 | 0.38 Other | | 0.01871 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320536.0 ave 320536 max 320536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320536 Ave neighs/atom = 80.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.683813803707, Press = 0.354233742989041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13125.707 -13125.707 -13278.115 -13278.115 294.84221 294.84221 67983.914 67983.914 -294.82992 -294.82992 76000 -13126.974 -13126.974 -13278.066 -13278.066 292.29797 292.29797 67862.889 67862.889 800.7076 800.7076 Loop time of 44.017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.719 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.795 | 43.795 | 43.795 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.38 Other | | 0.01868 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320492.0 ave 320492 max 320492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320492 Ave neighs/atom = 80.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.678258253823, Press = -0.280518822526935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13126.974 -13126.974 -13278.066 -13278.066 292.29797 292.29797 67862.889 67862.889 800.7076 800.7076 77000 -13126.16 -13126.16 -13275.772 -13275.772 289.43352 289.43352 68058.334 68058.334 -938.00124 -938.00124 Loop time of 44.423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.340 hours/ns, 22.511 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.198 | 44.198 | 44.198 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037573 | 0.037573 | 0.037573 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.38 Other | | 0.019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320848.0 ave 320848 max 320848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320848 Ave neighs/atom = 80.212000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.652346355895, Press = 0.0620141836948258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13126.16 -13126.16 -13275.772 -13275.772 289.43352 289.43352 68058.334 68058.334 -938.00124 -938.00124 78000 -13128.719 -13128.719 -13278.05 -13278.05 288.89197 288.89197 67838.242 67838.242 1043.8755 1043.8755 Loop time of 44.2612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.295 hours/ns, 22.593 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.038 | 44.038 | 44.038 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037435 | 0.037435 | 0.037435 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.38 Other | | 0.01887 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320152.0 ave 320152 max 320152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320152 Ave neighs/atom = 80.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.653015454136, Press = 0.144972925779694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13128.719 -13128.719 -13278.05 -13278.05 288.89197 288.89197 67838.242 67838.242 1043.8755 1043.8755 79000 -13121.539 -13121.539 -13273.53 -13273.53 294.03642 294.03642 67975.67 67975.67 97.827292 97.827292 Loop time of 44.0017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.223 hours/ns, 22.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.778 | 43.778 | 43.778 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037275 | 0.037275 | 0.037275 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.38 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320978.0 ave 320978 max 320978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320978 Ave neighs/atom = 80.244500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.660640321372, Press = -0.161010332399126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13121.539 -13121.539 -13273.53 -13273.53 294.03642 294.03642 67975.67 67975.67 97.827292 97.827292 80000 -13128.63 -13128.63 -13278.761 -13278.761 290.43734 290.43734 67928.913 67928.913 73.62016 73.62016 Loop time of 43.9988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.776 | 43.776 | 43.776 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037537 | 0.037537 | 0.037537 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16686 | 0.16686 | 0.16686 | 0.0 | 0.38 Other | | 0.0187 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680.0 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.170000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.69110478521, Press = 0.203441777300869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13128.63 -13128.63 -13278.761 -13278.761 290.43734 290.43734 67928.913 67928.913 73.62016 73.62016 81000 -13124.616 -13124.616 -13277.598 -13277.598 295.95478 295.95478 67912.919 67912.919 367.61657 367.61657 Loop time of 43.7968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.166 hours/ns, 22.833 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.573 | 43.573 | 43.573 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03741 | 0.03741 | 0.03741 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.38 Other | | 0.01888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320620.0 ave 320620 max 320620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320620 Ave neighs/atom = 80.155000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.691238619693, Press = -0.0816567730225189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13124.616 -13124.616 -13277.598 -13277.598 295.95478 295.95478 67912.919 67912.919 367.61657 367.61657 82000 -13127.538 -13127.538 -13278.26 -13278.26 291.58254 291.58254 68010.283 68010.283 -708.25075 -708.25075 Loop time of 44.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.286 hours/ns, 22.609 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.005 | 44.005 | 44.005 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037491 | 0.037491 | 0.037491 | 0.0 | 0.08 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.16782 | 0.16782 | 0.16782 | 0.0 | 0.38 Other | | 0.01889 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320722.0 ave 320722 max 320722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320722 Ave neighs/atom = 80.180500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673048573872, Press = 0.0189312334617657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13127.538 -13127.538 -13278.26 -13278.26 291.58254 291.58254 68010.283 68010.283 -708.25075 -708.25075 83000 -13125.58 -13125.58 -13279.455 -13279.455 297.68175 297.68175 67848.417 67848.417 855.65615 855.65615 Loop time of 44.1407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.916 | 43.916 | 43.916 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 0.08 Output | 7.39e-05 | 7.39e-05 | 7.39e-05 | 0.0 | 0.00 Modify | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.38 Other | | 0.01909 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320442.0 ave 320442 max 320442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320442 Ave neighs/atom = 80.110500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.68015554477, Press = 0.12457919605078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13125.58 -13125.58 -13279.455 -13279.455 297.68175 297.68175 67848.417 67848.417 855.65615 855.65615 84000 -13124.398 -13124.398 -13275.799 -13275.799 292.89512 292.89512 68063.2 68063.2 -968.81371 -968.81371 Loop time of 44.134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.259 hours/ns, 22.658 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.911 | 43.911 | 43.911 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037394 | 0.037394 | 0.037394 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 0.38 Other | | 0.0186 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320762.0 ave 320762 max 320762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320762 Ave neighs/atom = 80.190500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.671007601693, Press = -0.256235711843452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13124.398 -13124.398 -13275.799 -13275.799 292.89512 292.89512 68063.2 68063.2 -968.81371 -968.81371 85000 -13130.929 -13130.929 -13281.978 -13281.978 292.21352 292.21352 67840.528 67840.528 705.14197 705.14197 Loop time of 44.1032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.88 | 43.88 | 43.88 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 0.08 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.16756 | 0.16756 | 0.16756 | 0.0 | 0.38 Other | | 0.01873 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320336.0 ave 320336 max 320336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320336 Ave neighs/atom = 80.084000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.662946011033, Press = 0.349985984833715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13130.929 -13130.929 -13281.978 -13281.978 292.21352 292.21352 67840.528 67840.528 705.14197 705.14197 86000 -13124.843 -13124.843 -13277.399 -13277.399 295.12985 295.12985 67984.203 67984.203 -293.09843 -293.09843 Loop time of 44.1895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.275 hours/ns, 22.630 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.967 | 43.967 | 43.967 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037094 | 0.037094 | 0.037094 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.38 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320910.0 ave 320910 max 320910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320910 Ave neighs/atom = 80.227500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.654280079135, Press = -0.318492755151203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13124.843 -13124.843 -13277.399 -13277.399 295.12985 295.12985 67984.203 67984.203 -293.09843 -293.09843 87000 -13126.294 -13126.294 -13278.42 -13278.42 294.29864 294.29864 67952.717 67952.717 -46.73989 -46.73989 Loop time of 43.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.729 | 43.729 | 43.729 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037216 | 0.037216 | 0.037216 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 0.38 Other | | 0.01872 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320468.0 ave 320468 max 320468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320468 Ave neighs/atom = 80.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.676156327215, Press = 0.209966200827255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13126.294 -13126.294 -13278.42 -13278.42 294.29864 294.29864 67952.717 67952.717 -46.73989 -46.73989 88000 -13120.925 -13120.925 -13274.659 -13274.659 297.40962 297.40962 67953.002 67953.002 230.68073 230.68073 Loop time of 43.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.971 hours/ns, 23.204 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.876 | 42.876 | 42.876 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036718 | 0.036718 | 0.036718 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16505 | 0.16505 | 0.16505 | 0.0 | 0.38 Other | | 0.01834 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320572.0 ave 320572 max 320572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320572 Ave neighs/atom = 80.143000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.694655244577, Press = -0.0199292376204421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13120.925 -13120.925 -13274.659 -13274.659 297.40962 297.40962 67953.002 67953.002 230.68073 230.68073 89000 -13129.116 -13129.116 -13279.667 -13279.667 291.24959 291.24959 67967.704 67967.704 -383.431 -383.431 Loop time of 42.3555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.765 hours/ns, 23.610 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.135 | 42.135 | 42.135 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036425 | 0.036425 | 0.036425 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.39 Other | | 0.01826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320726.0 ave 320726 max 320726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320726 Ave neighs/atom = 80.181500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.709987410436, Press = -0.0614240718456813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13129.116 -13129.116 -13279.667 -13279.667 291.24959 291.24959 67967.704 67967.704 -383.431 -383.431 90000 -13124.29 -13124.29 -13276.027 -13276.027 293.54542 293.54542 67950.422 67950.422 124.27977 124.27977 Loop time of 41.8596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.628 hours/ns, 23.889 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.644 | 41.644 | 41.644 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036437 | 0.036437 | 0.036437 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.38 Other | | 0.01815 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320554.0 ave 320554 max 320554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320554 Ave neighs/atom = 80.138500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.707432985319, Press = -0.0125896555070581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13124.29 -13124.29 -13276.027 -13276.027 293.54542 293.54542 67950.422 67950.422 124.27977 124.27977 91000 -13126.705 -13126.705 -13276.223 -13276.223 289.25174 289.25174 67904.306 67904.306 532.12176 532.12176 Loop time of 42.1611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.711 hours/ns, 23.719 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.944 | 41.944 | 41.944 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036484 | 0.036484 | 0.036484 | 0.0 | 0.09 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.38 Other | | 0.01824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320798.0 ave 320798 max 320798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320798 Ave neighs/atom = 80.199500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.72097877067, Press = -0.107117913187707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13126.705 -13126.705 -13276.223 -13276.223 289.25174 289.25174 67904.306 67904.306 532.12176 532.12176 92000 -13124.263 -13124.263 -13275.866 -13275.866 293.28552 293.28552 68094.957 68094.957 -1258.0403 -1258.0403 Loop time of 42.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.764 hours/ns, 23.612 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.134 | 42.134 | 42.134 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036397 | 0.036397 | 0.036397 | 0.0 | 0.09 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.38 Other | | 0.01831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320746.0 ave 320746 max 320746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320746 Ave neighs/atom = 80.186500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739052824983, Press = 0.284347155400547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13124.263 -13124.263 -13275.866 -13275.866 293.28552 293.28552 68094.957 68094.957 -1258.0403 -1258.0403 93000 -13123.19 -13123.19 -13276.578 -13276.578 296.73953 296.73953 67834.184 67834.184 1231.3689 1231.3689 Loop time of 42.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.295 | 42.295 | 42.295 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.38 Other | | 0.01838 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320214.0 ave 320214 max 320214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320214 Ave neighs/atom = 80.053500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.766485375519, Press = -0.133589288304948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13123.19 -13123.19 -13276.578 -13276.578 296.73953 296.73953 67834.184 67834.184 1231.3689 1231.3689 94000 -13124.049 -13124.049 -13276.206 -13276.206 294.35682 294.35682 68052.689 68052.689 -912.33874 -912.33874 Loop time of 41.7828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.068 ns/day, 11.606 hours/ns, 23.933 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.566 | 41.566 | 41.566 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03611 | 0.03611 | 0.03611 | 0.0 | 0.09 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.39 Other | | 0.01803 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321052.0 ave 321052 max 321052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321052 Ave neighs/atom = 80.263000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.770589646385, Press = -0.0441285675795552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13124.049 -13124.049 -13276.206 -13276.206 294.35682 294.35682 68052.689 68052.689 -912.33874 -912.33874 95000 -13131.129 -13131.129 -13282.039 -13282.039 291.94595 291.94595 67846.345 67846.345 664.7929 664.7929 Loop time of 42.5359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.816 hours/ns, 23.510 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.318 | 42.318 | 42.318 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.09 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16327 | 0.16327 | 0.16327 | 0.0 | 0.38 Other | | 0.01831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320386.0 ave 320386 max 320386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320386 Ave neighs/atom = 80.096500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.758959967397, Press = 0.180494476713167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13131.129 -13131.129 -13282.039 -13282.039 291.94595 291.94595 67846.345 67846.345 664.7929 664.7929 96000 -13126.066 -13126.066 -13276.423 -13276.423 290.87735 290.87735 68011.837 68011.837 -467.984 -467.984 Loop time of 42.507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.808 hours/ns, 23.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.29 | 42.29 | 42.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036532 | 0.036532 | 0.036532 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.38 Other | | 0.01831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320824.0 ave 320824 max 320824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320824 Ave neighs/atom = 80.206000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754183261446, Press = -0.210624404012975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13126.066 -13126.066 -13276.423 -13276.423 290.87735 290.87735 68011.837 68011.837 -467.984 -467.984 97000 -13131.001 -13131.001 -13280.436 -13280.436 289.09062 289.09062 67893.344 67893.344 268.79601 268.79601 Loop time of 42.7337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.870 hours/ns, 23.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.512 | 42.512 | 42.512 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036799 | 0.036799 | 0.036799 | 0.0 | 0.09 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.39 Other | | 0.01851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320664.0 ave 320664 max 320664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320664 Ave neighs/atom = 80.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.733506272269, Press = 0.104477421484409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13131.001 -13131.001 -13280.436 -13280.436 289.09062 289.09062 67893.344 67893.344 268.79601 268.79601 98000 -13127.982 -13127.982 -13277.692 -13277.692 289.62437 289.62437 67969.676 67969.676 -231.88798 -231.88798 Loop time of 42.4797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.800 hours/ns, 23.541 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.262 | 42.262 | 42.262 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036603 | 0.036603 | 0.036603 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.38 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320746.0 ave 320746 max 320746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320746 Ave neighs/atom = 80.186500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.737041010336, Press = -0.186218042305551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13127.982 -13127.982 -13277.692 -13277.692 289.62437 289.62437 67969.676 67969.676 -231.88798 -231.88798 99000 -13120.412 -13120.412 -13273.649 -13273.649 296.44734 296.44734 68007.403 68007.403 -249.44802 -249.44802 Loop time of 42.6817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.024 ns/day, 11.856 hours/ns, 23.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.458 | 42.458 | 42.458 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037046 | 0.037046 | 0.037046 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.39 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320516.0 ave 320516 max 320516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320516 Ave neighs/atom = 80.129000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.754529643004, Press = 0.112655007735434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13120.412 -13120.412 -13273.649 -13273.649 296.44734 296.44734 68007.403 68007.403 -249.44802 -249.44802 100000 -13126.77 -13126.77 -13278.773 -13278.773 294.06107 294.06107 67874.85 67874.85 650.45267 650.45267 Loop time of 42.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.785 hours/ns, 23.571 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.208 | 42.208 | 42.208 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036415 | 0.036415 | 0.036415 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.38 Other | | 0.01817 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320582.0 ave 320582 max 320582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320582 Ave neighs/atom = 80.145500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765629672428, Press = -0.220647255528665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13126.77 -13126.77 -13278.773 -13278.773 294.06107 294.06107 67874.85 67874.85 650.45267 650.45267 101000 -13122.413 -13122.413 -13274.963 -13274.963 295.11737 295.11737 68131.071 68131.071 -1562.9686 -1562.9686 Loop time of 42.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.700 hours/ns, 23.742 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.903 | 41.903 | 41.903 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036448 | 0.036448 | 0.036448 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.39 Other | | 0.01809 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320888.0 ave 320888 max 320888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320888 Ave neighs/atom = 80.222000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787576840407, Press = 0.374309428670415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13122.413 -13122.413 -13274.963 -13274.963 295.11737 295.11737 68131.071 68131.071 -1562.9686 -1562.9686 102000 -13125.819 -13125.819 -13276.669 -13276.669 291.82962 291.82962 67877.054 67877.054 796.44822 796.44822 Loop time of 42.3052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.751 hours/ns, 23.638 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.088 | 42.088 | 42.088 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036583 | 0.036583 | 0.036583 | 0.0 | 0.09 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.38 Other | | 0.01827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320078.0 ave 320078 max 320078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320078 Ave neighs/atom = 80.019500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800524377046, Press = -0.0494663604036259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13125.819 -13125.819 -13276.669 -13276.669 291.82962 291.82962 67877.054 67877.054 796.44822 796.44822 103000 -13136.501 -13136.501 -13283.805 -13283.805 284.96857 284.96857 67947.441 67947.441 -592.2109 -592.2109 Loop time of 42.3203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.756 hours/ns, 23.629 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.103 | 42.103 | 42.103 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036573 | 0.036573 | 0.036573 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.38 Other | | 0.01826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320962.0 ave 320962 max 320962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320962 Ave neighs/atom = 80.240500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785132576497, Press = -0.218872177283955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13136.501 -13136.501 -13283.805 -13283.805 284.96857 284.96857 67947.441 67947.441 -592.2109 -592.2109 104000 -13125.523 -13125.523 -13276.805 -13276.805 292.66652 292.66652 67894.112 67894.112 601.02325 601.02325 Loop time of 42.5327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.815 hours/ns, 23.511 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.315 | 42.315 | 42.315 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036809 | 0.036809 | 0.036809 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16226 | 0.16226 | 0.16226 | 0.0 | 0.38 Other | | 0.019 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320686.0 ave 320686 max 320686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320686 Ave neighs/atom = 80.171500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774576376482, Press = 0.247225421792331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13125.523 -13125.523 -13276.805 -13276.805 292.66652 292.66652 67894.112 67894.112 601.02325 601.02325 105000 -13128.14 -13128.14 -13280.186 -13280.186 294.14171 294.14171 67934.748 67934.748 -23.750331 -23.750331 Loop time of 42.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.775 hours/ns, 23.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.173 | 42.173 | 42.173 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036634 | 0.036634 | 0.036634 | 0.0 | 0.09 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.38 Other | | 0.01836 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320764.0 ave 320764 max 320764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320764 Ave neighs/atom = 80.191000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.779829788829, Press = -0.340096936167752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13128.14 -13128.14 -13280.186 -13280.186 294.14171 294.14171 67934.748 67934.748 -23.750331 -23.750331 106000 -13127.307 -13127.307 -13277.323 -13277.323 290.21578 290.21578 67989.619 67989.619 -368.91517 -368.91517 Loop time of 42.5603 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.342 | 42.342 | 42.342 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036721 | 0.036721 | 0.036721 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.38 Other | | 0.01824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320488.0 ave 320488 max 320488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320488 Ave neighs/atom = 80.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.78378639966, Press = 0.214971415518993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13127.307 -13127.307 -13277.323 -13277.323 290.21578 290.21578 67989.619 67989.619 -368.91517 -368.91517 107000 -13125.503 -13125.503 -13278.343 -13278.343 295.67915 295.67915 67925.416 67925.416 197.14092 197.14092 Loop time of 42.238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.733 hours/ns, 23.675 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.021 | 42.021 | 42.021 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036598 | 0.036598 | 0.036598 | 0.0 | 0.09 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16224 | 0.16224 | 0.16224 | 0.0 | 0.38 Other | | 0.01827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320396.0 ave 320396 max 320396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320396 Ave neighs/atom = 80.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787766371739, Press = -0.0467217583261278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13125.503 -13125.503 -13278.343 -13278.343 295.67915 295.67915 67925.416 67925.416 197.14092 197.14092 108000 -13131.041 -13131.041 -13280.797 -13280.797 289.71229 289.71229 67944.827 67944.827 -241.83219 -241.83219 Loop time of 42.4455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.790 hours/ns, 23.560 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.228 | 42.228 | 42.228 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03648 | 0.03648 | 0.03648 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.1629 | 0.1629 | 0.1629 | 0.0 | 0.38 Other | | 0.01828 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320692.0 ave 320692 max 320692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320692 Ave neighs/atom = 80.173000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.77039004864, Press = -0.054123364671334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13131.041 -13131.041 -13280.797 -13280.797 289.71229 289.71229 67944.827 67944.827 -241.83219 -241.83219 109000 -13125.504 -13125.504 -13277.204 -13277.204 293.47447 293.47447 67967.356 67967.356 -131.01343 -131.01343 Loop time of 42.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.476 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.379 | 42.379 | 42.379 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03691 | 0.03691 | 0.03691 | 0.0 | 0.09 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16329 | 0.16329 | 0.16329 | 0.0 | 0.38 Other | | 0.0183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320544.0 ave 320544 max 320544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320544 Ave neighs/atom = 80.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769200443316, Press = 0.0683045420519802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13125.504 -13125.504 -13277.204 -13277.204 293.47447 293.47447 67967.356 67967.356 -131.01343 -131.01343 110000 -13127.777 -13127.777 -13277.664 -13277.664 289.96532 289.96532 67895.987 67895.987 532.36091 532.36091 Loop time of 42.1621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.945 | 41.945 | 41.945 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036661 | 0.036661 | 0.036661 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.39 Other | | 0.01822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320542.0 ave 320542 max 320542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320542 Ave neighs/atom = 80.135500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763060435035, Press = -0.115987854110216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13127.777 -13127.777 -13277.664 -13277.664 289.96532 289.96532 67895.987 67895.987 532.36091 532.36091 111000 -13123.423 -13123.423 -13276.455 -13276.455 296.05201 296.05201 68060.215 68060.215 -968.40578 -968.40578 Loop time of 42.0163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.671 hours/ns, 23.800 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.799 | 41.799 | 41.799 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036562 | 0.036562 | 0.036562 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.39 Other | | 0.0183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320830.0 ave 320830 max 320830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320830 Ave neighs/atom = 80.207500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.782086303151, Press = 0.0315180136467904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13123.423 -13123.423 -13276.455 -13276.455 296.05201 296.05201 68060.215 68060.215 -968.40578 -968.40578 112000 -13122.777 -13122.777 -13278.814 -13278.814 301.86506 301.86506 67827.734 67827.734 1185.0804 1185.0804 Loop time of 42.478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.799 hours/ns, 23.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.261 | 42.261 | 42.261 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036637 | 0.036637 | 0.036637 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.38 Other | | 0.01832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320310.0 ave 320310 max 320310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320310 Ave neighs/atom = 80.077500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.782560889563, Press = 0.0821662442297156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13122.777 -13122.777 -13278.814 -13278.814 301.86506 301.86506 67827.734 67827.734 1185.0804 1185.0804 113000 -13127.814 -13127.814 -13276.68 -13276.68 287.99089 287.99089 68008.555 68008.555 -503.11584 -503.11584 Loop time of 42.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.844 hours/ns, 23.453 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.42 | 42.42 | 42.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16315 | 0.16315 | 0.16315 | 0.0 | 0.38 Other | | 0.01838 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320924.0 ave 320924 max 320924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320924 Ave neighs/atom = 80.231000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.791922205785, Press = -0.153200041274411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13127.814 -13127.814 -13276.68 -13276.68 287.99089 287.99089 68008.555 68008.555 -503.11584 -503.11584 114000 -13124.478 -13124.478 -13277.166 -13277.166 295.3857 295.3857 67925.285 67925.285 335.35037 335.35037 Loop time of 42.3944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.776 hours/ns, 23.588 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.177 | 42.177 | 42.177 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036852 | 0.036852 | 0.036852 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16233 | 0.16233 | 0.16233 | 0.0 | 0.38 Other | | 0.01829 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320538.0 ave 320538 max 320538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320538 Ave neighs/atom = 80.134500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794780195926, Press = 0.0556814416318416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13124.478 -13124.478 -13277.166 -13277.166 295.3857 295.3857 67925.285 67925.285 335.35037 335.35037 115000 -13123.792 -13123.792 -13275.288 -13275.288 293.08042 293.08042 68002.738 68002.738 -249.04643 -249.04643 Loop time of 42.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.825 hours/ns, 23.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.351 | 42.351 | 42.351 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036649 | 0.036649 | 0.036649 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16371 | 0.16371 | 0.16371 | 0.0 | 0.38 Other | | 0.01847 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320872.0 ave 320872 max 320872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320872 Ave neighs/atom = 80.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818104594679, Press = -0.23306612443031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13123.792 -13123.792 -13275.288 -13275.288 293.08042 293.08042 68002.738 68002.738 -249.04643 -249.04643 116000 -13128.199 -13128.199 -13279.269 -13279.269 292.25495 292.25495 67918.144 67918.144 189.36678 189.36678 Loop time of 42.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.971 | 41.971 | 41.971 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036611 | 0.036611 | 0.036611 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16266 | 0.16266 | 0.16266 | 0.0 | 0.39 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320544.0 ave 320544 max 320544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320544 Ave neighs/atom = 80.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822358266526, Press = 0.0781354523925041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13128.199 -13128.199 -13279.269 -13279.269 292.25495 292.25495 67918.144 67918.144 189.36678 189.36678 117000 -13120.866 -13120.866 -13274.715 -13274.715 297.63148 297.63148 67965.338 67965.338 69.60329 69.60329 Loop time of 42.379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.772 hours/ns, 23.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.161 | 42.161 | 42.161 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03647 | 0.03647 | 0.03647 | 0.0 | 0.09 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.38 Other | | 0.01837 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320708.0 ave 320708 max 320708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320708 Ave neighs/atom = 80.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841770146123, Press = -0.200517142860657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13120.866 -13120.866 -13274.715 -13274.715 297.63148 297.63148 67965.338 67965.338 69.60329 69.60329 118000 -13126.004 -13126.004 -13276.742 -13276.742 291.61345 291.61345 67982.109 67982.109 -267.06444 -267.06444 Loop time of 42.9297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.925 hours/ns, 23.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.711 | 42.711 | 42.711 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.38 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320548.0 ave 320548 max 320548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320548 Ave neighs/atom = 80.137000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.847736158376, Press = 0.0887067910674691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13126.004 -13126.004 -13276.742 -13276.742 291.61345 291.61345 67982.109 67982.109 -267.06444 -267.06444 119000 -13125.436 -13125.436 -13278.797 -13278.797 296.68635 296.68635 67903.768 67903.768 384.15832 384.15832 Loop time of 42.1853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.705 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.968 | 41.968 | 41.968 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036371 | 0.036371 | 0.036371 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.38 Other | | 0.01841 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320574.0 ave 320574 max 320574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320574 Ave neighs/atom = 80.143500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.858276204546, Press = -0.189348575526834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13125.436 -13125.436 -13278.797 -13278.797 296.68635 296.68635 67903.768 67903.768 384.15832 384.15832 120000 -13126.677 -13126.677 -13274.015 -13274.015 285.03671 285.03671 68054.77 68054.77 -787.21984 -787.21984 Loop time of 42.27 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.742 hours/ns, 23.657 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.054 | 42.054 | 42.054 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036229 | 0.036229 | 0.036229 | 0.0 | 0.09 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.38 Other | | 0.01826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320720.0 ave 320720 max 320720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320720 Ave neighs/atom = 80.180000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857229585065, Press = 0.152389774276828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13126.677 -13126.677 -13274.015 -13274.015 285.03671 285.03671 68054.77 68054.77 -787.21984 -787.21984 121000 -13119.174 -13119.174 -13272.338 -13272.338 296.30706 296.30706 67834.732 67834.732 1580.6408 1580.6408 Loop time of 42.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.039 ns/day, 11.770 hours/ns, 23.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.156 | 42.156 | 42.156 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03675 | 0.03675 | 0.03675 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.38 Other | | 0.01827 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320326.0 ave 320326 max 320326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320326 Ave neighs/atom = 80.081500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.876910645371, Press = 0.017148216129845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13119.174 -13119.174 -13272.338 -13272.338 296.30706 296.30706 67834.732 67834.732 1580.6408 1580.6408 122000 -13128.308 -13128.308 -13277.382 -13277.382 288.39538 288.39538 67987.278 67987.278 -468.60663 -468.60663 Loop time of 42.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.793 hours/ns, 23.555 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.236 | 42.236 | 42.236 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03706 | 0.03706 | 0.03706 | 0.0 | 0.09 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.38 Other | | 0.0184 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321226.0 ave 321226 max 321226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321226 Ave neighs/atom = 80.306500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887502712183, Press = -0.176006265950475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13128.308 -13128.308 -13277.382 -13277.382 288.39538 288.39538 67987.278 67987.278 -468.60663 -468.60663 123000 -13127.692 -13127.692 -13277.229 -13277.229 289.28907 289.28907 67944.559 67944.559 52.152407 52.152407 Loop time of 42.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.763 hours/ns, 23.614 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.131 | 42.131 | 42.131 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036683 | 0.036683 | 0.036683 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.38 Other | | 0.01838 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320492.0 ave 320492 max 320492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320492 Ave neighs/atom = 80.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89710724073, Press = 0.0941394702692083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13127.692 -13127.692 -13277.229 -13277.229 289.28907 289.28907 67944.559 67944.559 52.152407 52.152407 124000 -13127.435 -13127.435 -13277.994 -13277.994 291.26669 291.26669 67932.962 67932.962 136.00187 136.00187 Loop time of 42.5888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.830 hours/ns, 23.480 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.37 | 42.37 | 42.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036453 | 0.036453 | 0.036453 | 0.0 | 0.09 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.16376 | 0.16376 | 0.16376 | 0.0 | 0.38 Other | | 0.01822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320630.0 ave 320630 max 320630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320630 Ave neighs/atom = 80.157500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883523684423, Press = -0.0763071383699602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13127.435 -13127.435 -13277.994 -13277.994 291.26669 291.26669 67932.962 67932.962 136.00187 136.00187 125000 -13128.068 -13128.068 -13277.643 -13277.643 289.36233 289.36233 67981.525 67981.525 -312.67227 -312.67227 Loop time of 42.0795 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.689 hours/ns, 23.765 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.863 | 41.863 | 41.863 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036234 | 0.036234 | 0.036234 | 0.0 | 0.09 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.38 Other | | 0.01821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320912.0 ave 320912 max 320912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320912 Ave neighs/atom = 80.228000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881868895059, Press = -0.0473478154539069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13128.068 -13128.068 -13277.643 -13277.643 289.36233 289.36233 67981.525 67981.525 -312.67227 -312.67227 126000 -13121.176 -13121.176 -13274.93 -13274.93 297.44735 297.44735 67986.866 67986.866 -81.668074 -81.668074 Loop time of 41.6091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.076 ns/day, 11.558 hours/ns, 24.033 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.394 | 41.394 | 41.394 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036169 | 0.036169 | 0.036169 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.39 Other | | 0.01824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320528.0 ave 320528 max 320528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320528 Ave neighs/atom = 80.132000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881545054369, Press = -0.0657608437396427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13121.176 -13121.176 -13274.93 -13274.93 297.44735 297.44735 67986.866 67986.866 -81.668074 -81.668074 127000 -13126.522 -13126.522 -13276.595 -13276.595 290.3259 290.3259 67929.544 67929.544 285.63796 285.63796 Loop time of 42.2955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.749 hours/ns, 23.643 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.078 | 42.078 | 42.078 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036724 | 0.036724 | 0.036724 | 0.0 | 0.09 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16197 | 0.16197 | 0.16197 | 0.0 | 0.38 Other | | 0.01845 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320550.0 ave 320550 max 320550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320550 Ave neighs/atom = 80.137500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.889950113233, Press = 0.115523332915337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13126.522 -13126.522 -13276.595 -13276.595 290.3259 290.3259 67929.544 67929.544 285.63796 285.63796 128000 -13123.575 -13123.575 -13274.332 -13274.332 291.64823 291.64823 67969.492 67969.492 71.252654 71.252654 Loop time of 42.1653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.049 ns/day, 11.713 hours/ns, 23.716 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.943 | 41.943 | 41.943 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.40 Other | | 0.01861 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320564.0 ave 320564 max 320564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320564 Ave neighs/atom = 80.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901751240717, Press = -0.336279944818339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13123.575 -13123.575 -13274.332 -13274.332 291.64823 291.64823 67969.492 67969.492 71.252654 71.252654 129000 -13125.915 -13125.915 -13279.011 -13279.011 296.1735 296.1735 68002.962 68002.962 -624.61845 -624.61845 Loop time of 42.4141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.577 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.197 | 42.197 | 42.197 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036818 | 0.036818 | 0.036818 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16184 | 0.16184 | 0.16184 | 0.0 | 0.38 Other | | 0.0185 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320690.0 ave 320690 max 320690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320690 Ave neighs/atom = 80.172500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902899979625, Press = 0.276588383759686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13125.915 -13125.915 -13279.011 -13279.011 296.1735 296.1735 68002.962 68002.962 -624.61845 -624.61845 130000 -13125.413 -13125.413 -13278.286 -13278.286 295.74209 295.74209 67915.299 67915.299 286.84817 286.84817 Loop time of 42.3416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.762 hours/ns, 23.617 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.124 | 42.124 | 42.124 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.38 Other | | 0.01843 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320406.0 ave 320406 max 320406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320406 Ave neighs/atom = 80.101500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916128988819, Press = -0.125823973922977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13125.413 -13125.413 -13278.286 -13278.286 295.74209 295.74209 67915.299 67915.299 286.84817 286.84817 131000 -13125.97 -13125.97 -13278.423 -13278.423 294.93092 294.93092 67989.789 67989.789 -435.94227 -435.94227 Loop time of 42.1559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.710 hours/ns, 23.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.939 | 41.939 | 41.939 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.38 Other | | 0.01835 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320798.0 ave 320798 max 320798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320798 Ave neighs/atom = 80.199500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915499717977, Press = -0.0460129105757029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13125.97 -13125.97 -13278.423 -13278.423 294.93092 294.93092 67989.789 67989.789 -435.94227 -435.94227 132000 -13121.533 -13121.533 -13275.167 -13275.167 297.2148 297.2148 67958.894 67958.894 155.06251 155.06251 Loop time of 41.9473 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.652 hours/ns, 23.839 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.732 | 41.732 | 41.732 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036582 | 0.036582 | 0.036582 | 0.0 | 0.09 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.38 Other | | 0.01826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91925798422, Press = -0.0270839667420218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13121.533 -13121.533 -13275.167 -13275.167 297.2148 297.2148 67958.894 67958.894 155.06251 155.06251 133000 -13131.438 -13131.438 -13283.266 -13283.266 293.7225 293.7225 67998.222 67998.222 -990.86741 -990.86741 Loop time of 42.1062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.696 hours/ns, 23.749 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.889 | 41.889 | 41.889 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036621 | 0.036621 | 0.036621 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.38 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320636.0 ave 320636 max 320636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320636 Ave neighs/atom = 80.159000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908577931663, Press = -0.14018094039671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13131.438 -13131.438 -13283.266 -13283.266 293.7225 293.7225 67998.222 67998.222 -990.86741 -990.86741 134000 -13124.39 -13124.39 -13274.896 -13274.896 291.16427 291.16427 67880.11 67880.11 886.57307 886.57307 Loop time of 42.5285 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.813 hours/ns, 23.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.31 | 42.31 | 42.31 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.38 Other | | 0.01852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320356.0 ave 320356 max 320356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320356 Ave neighs/atom = 80.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902475362346, Press = 0.1737426956238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13124.39 -13124.39 -13274.896 -13274.896 291.16427 291.16427 67880.11 67880.11 886.57307 886.57307 135000 -13127.049 -13127.049 -13278.45 -13278.45 292.89673 292.89673 68011.048 68011.048 -672.87802 -672.87802 Loop time of 42.5009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.806 hours/ns, 23.529 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.284 | 42.284 | 42.284 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16211 | 0.16211 | 0.16211 | 0.0 | 0.38 Other | | 0.01846 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320856.0 ave 320856 max 320856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320856 Ave neighs/atom = 80.214000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911943365942, Press = -0.467725605834396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13127.049 -13127.049 -13278.45 -13278.45 292.89673 292.89673 68011.048 68011.048 -672.87802 -672.87802 136000 -13124.125 -13124.125 -13277.161 -13277.161 296.05896 296.05896 67958.615 67958.615 -40.383603 -40.383603 Loop time of 41.881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.063 ns/day, 11.634 hours/ns, 23.877 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.665 | 41.665 | 41.665 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036604 | 0.036604 | 0.036604 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16063 | 0.16063 | 0.16063 | 0.0 | 0.38 Other | | 0.0183 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320372.0 ave 320372 max 320372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320372 Ave neighs/atom = 80.093000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92181223676, Press = 0.257259269006406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13124.125 -13124.125 -13277.161 -13277.161 296.05896 296.05896 67958.615 67958.615 -40.383603 -40.383603 137000 -13128.554 -13128.554 -13278.816 -13278.816 290.69223 290.69223 67899.313 67899.313 366.3136 366.3136 Loop time of 42.3565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.139 | 42.139 | 42.139 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03659 | 0.03659 | 0.03659 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.38 Other | | 0.0184 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320596.0 ave 320596 max 320596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320596 Ave neighs/atom = 80.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927281760254, Press = -0.132705994405952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13128.554 -13128.554 -13278.816 -13278.816 290.69223 290.69223 67899.313 67899.313 366.3136 366.3136 138000 -13123.012 -13123.012 -13277.354 -13277.354 298.58478 298.58478 67999.288 67999.288 -429.43876 -429.43876 Loop time of 42.1836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.706 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.964 | 41.964 | 41.964 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036563 | 0.036563 | 0.036563 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.39 Other | | 0.01842 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320748.0 ave 320748 max 320748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320748 Ave neighs/atom = 80.187000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.93244568467, Press = -0.023891750841262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13123.012 -13123.012 -13277.354 -13277.354 298.58478 298.58478 67999.288 67999.288 -429.43876 -429.43876 139000 -13125.181 -13125.181 -13276.853 -13276.853 293.42049 293.42049 67964.311 67964.311 -124.64879 -124.64879 Loop time of 41.7423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.595 hours/ns, 23.957 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.527 | 41.527 | 41.527 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036101 | 0.036101 | 0.036101 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.38 Other | | 0.01822 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.949617529002, Press = -0.0565291701964868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13125.181 -13125.181 -13276.853 -13276.853 293.42049 293.42049 67964.311 67964.311 -124.64879 -124.64879 140000 -13129.852 -13129.852 -13280.781 -13280.781 291.98222 291.98222 67933.539 67933.539 -44.866844 -44.866844 Loop time of 42.0879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.691 hours/ns, 23.760 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.873 | 41.873 | 41.873 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036076 | 0.036076 | 0.036076 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.38 Other | | 0.01825 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320656.0 ave 320656 max 320656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320656 Ave neighs/atom = 80.164000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943952930347, Press = 0.0743995927549362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13129.852 -13129.852 -13280.781 -13280.781 291.98222 291.98222 67933.539 67933.539 -44.866844 -44.866844 141000 -13125.158 -13125.158 -13275.937 -13275.937 291.69132 291.69132 67890.166 67890.166 665.95433 665.95433 Loop time of 42.4452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.790 hours/ns, 23.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.228 | 42.228 | 42.228 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036839 | 0.036839 | 0.036839 | 0.0 | 0.09 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.38 Other | | 0.01852 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320750.0 ave 320750 max 320750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320750 Ave neighs/atom = 80.187500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941236001195, Press = -0.182344063831008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13125.158 -13125.158 -13275.937 -13275.937 291.69132 291.69132 67890.166 67890.166 665.95433 665.95433 142000 -13127.582 -13127.582 -13278.495 -13278.495 291.95257 291.95257 68014.816 68014.816 -772.73753 -772.73753 Loop time of 42.5166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.810 hours/ns, 23.520 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.299 | 42.299 | 42.299 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037194 | 0.037194 | 0.037194 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.38 Other | | 0.01846 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320868.0 ave 320868 max 320868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320868 Ave neighs/atom = 80.217000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935972941957, Press = 0.0467491337018173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13127.582 -13127.582 -13278.495 -13278.495 291.95257 291.95257 68014.816 68014.816 -772.73753 -772.73753 143000 -13124.031 -13124.031 -13278.647 -13278.647 299.1148 299.1148 67841.466 67841.466 997.62362 997.62362 Loop time of 42.2013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.723 hours/ns, 23.696 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.985 | 41.985 | 41.985 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036507 | 0.036507 | 0.036507 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.38 Other | | 0.01857 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320360.0 ave 320360 max 320360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320360 Ave neighs/atom = 80.090000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933917678001, Press = 0.0238152016032221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13124.031 -13124.031 -13278.647 -13278.647 299.1148 299.1148 67841.466 67841.466 997.62362 997.62362 144000 -13133.417 -13133.417 -13283.384 -13283.384 290.12146 290.12146 68033.801 68033.801 -1372.2549 -1372.2549 Loop time of 41.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 2.064 ns/day, 11.628 hours/ns, 23.890 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.644 | 41.644 | 41.644 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 0.09 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.38 Other | | 0.01851 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320910.0 ave 320910 max 320910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320910 Ave neighs/atom = 80.227500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923916311097, Press = -0.130021048962624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13133.417 -13133.417 -13283.384 -13283.384 290.12146 290.12146 68033.801 68033.801 -1372.2549 -1372.2549 145000 -13121.939 -13121.939 -13274.057 -13274.057 294.28264 294.28264 67920.936 67920.936 599.33273 599.33273 Loop time of 42.0424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.678 hours/ns, 23.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.827 | 41.827 | 41.827 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036639 | 0.036639 | 0.036639 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16079 | 0.16079 | 0.16079 | 0.0 | 0.38 Other | | 0.01828 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320210.0 ave 320210 max 320210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320210 Ave neighs/atom = 80.052500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921028018698, Press = 0.157198776353215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13121.939 -13121.939 -13274.057 -13274.057 294.28264 294.28264 67920.936 67920.936 599.33273 599.33273 146000 -13128.201 -13128.201 -13280.315 -13280.315 294.27617 294.27617 67934.811 67934.811 -88.410815 -88.410815 Loop time of 41.7579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.599 hours/ns, 23.948 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.543 | 41.543 | 41.543 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036475 | 0.036475 | 0.036475 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.38 Other | | 0.01826 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320668.0 ave 320668 max 320668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320668 Ave neighs/atom = 80.167000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926972459096, Press = -0.0879607099478831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13128.201 -13128.201 -13280.315 -13280.315 294.27617 294.27617 67934.811 67934.811 -88.410815 -88.410815 147000 -13122.166 -13122.166 -13275.107 -13275.107 295.8765 295.8765 67972.912 67972.912 -47.754861 -47.754861 Loop time of 42.5403 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.817 hours/ns, 23.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.323 | 42.323 | 42.323 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036841 | 0.036841 | 0.036841 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.38 Other | | 0.01841 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320696.0 ave 320696 max 320696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320696 Ave neighs/atom = 80.174000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936458173566, Press = 0.106453736101331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13122.166 -13122.166 -13275.107 -13275.107 295.8765 295.8765 67972.912 67972.912 -47.754861 -47.754861 148000 -13129.992 -13129.992 -13281.387 -13281.387 292.88499 292.88499 67932.707 67932.707 -211.05255 -211.05255 Loop time of 42.5407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.817 hours/ns, 23.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.323 | 42.323 | 42.323 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036624 | 0.036624 | 0.036624 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16224 | 0.16224 | 0.16224 | 0.0 | 0.38 Other | | 0.01854 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320678.0 ave 320678 max 320678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320678 Ave neighs/atom = 80.169500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942107484382, Press = -0.0882054908498135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13129.992 -13129.992 -13281.387 -13281.387 292.88499 292.88499 67932.707 67932.707 -211.05255 -211.05255 149000 -13125.552 -13125.552 -13276.094 -13276.094 291.23444 291.23444 67937.145 67937.145 243.90423 243.90423 Loop time of 42.1809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.717 hours/ns, 23.707 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.965 | 41.965 | 41.965 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036484 | 0.036484 | 0.036484 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.38 Other | | 0.01829 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320674.0 ave 320674 max 320674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320674 Ave neighs/atom = 80.168500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94119075501, Press = 0.148401994697706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13125.552 -13125.552 -13276.094 -13276.094 291.23444 291.23444 67937.145 67937.145 243.90423 243.90423 150000 -13130.139 -13130.139 -13281.715 -13281.715 293.23447 293.23447 67913.308 67913.308 36.843661 36.843661 Loop time of 42.5596 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.342 | 42.342 | 42.342 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036642 | 0.036642 | 0.036642 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.38 Other | | 0.0186 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320764.0 ave 320764 max 320764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320764 Ave neighs/atom = 80.191000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927144884826, Press = -0.306043436898403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13130.139 -13130.139 -13281.715 -13281.715 293.23447 293.23447 67913.308 67913.308 36.843661 36.843661 151000 -13125.119 -13125.119 -13275.758 -13275.758 291.42128 291.42128 68016.916 68016.916 -500.2584 -500.2584 Loop time of 42.5302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.031 ns/day, 11.814 hours/ns, 23.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.312 | 42.312 | 42.312 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036988 | 0.036988 | 0.036988 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16247 | 0.16247 | 0.16247 | 0.0 | 0.38 Other | | 0.01876 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320540.0 ave 320540 max 320540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320540 Ave neighs/atom = 80.135000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919822728818, Press = 0.176421227056068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13125.119 -13125.119 -13275.758 -13275.758 291.42128 291.42128 68016.916 68016.916 -500.2584 -500.2584 152000 -13133.008 -13133.008 -13280.747 -13280.747 285.81117 285.81117 67846.756 67846.756 692.16707 692.16707 Loop time of 42.4452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.790 hours/ns, 23.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.229 | 42.229 | 42.229 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036399 | 0.036399 | 0.036399 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.38 Other | | 0.01839 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320552.0 ave 320552 max 320552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320552 Ave neighs/atom = 80.138000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911207390549, Press = -0.104078363414961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13133.008 -13133.008 -13280.747 -13280.747 285.81117 285.81117 67846.756 67846.756 692.16707 692.16707 153000 -13126.253 -13126.253 -13276.019 -13276.019 289.7318 289.7318 68004.276 68004.276 -396.37195 -396.37195 Loop time of 42.1415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.050 ns/day, 11.706 hours/ns, 23.730 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.925 | 41.925 | 41.925 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036467 | 0.036467 | 0.036467 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.38 Other | | 0.01853 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320834.0 ave 320834 max 320834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320834 Ave neighs/atom = 80.208500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913341433304, Press = 0.0516630432656705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13126.253 -13126.253 -13276.019 -13276.019 289.7318 289.7318 68004.276 68004.276 -396.37195 -396.37195 154000 -13119.835 -13119.835 -13273.06 -13273.06 296.42505 296.42505 67926.186 67926.186 625.20688 625.20688 Loop time of 42.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.343 | 42.343 | 42.343 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036693 | 0.036693 | 0.036693 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.38 Other | | 0.01845 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320510.0 ave 320510 max 320510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320510 Ave neighs/atom = 80.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918116886623, Press = -0.00855439724662153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13119.835 -13119.835 -13273.06 -13273.06 296.42505 296.42505 67926.186 67926.186 625.20688 625.20688 155000 -13128.765 -13128.765 -13279.724 -13279.724 292.04109 292.04109 67972.858 67972.858 -360.8848 -360.8848 Loop time of 42.3096 on 1 procs for 1000 steps with 4000 atoms Performance: 2.042 ns/day, 11.753 hours/ns, 23.635 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.094 | 42.094 | 42.094 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036522 | 0.036522 | 0.036522 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16101 | 0.16101 | 0.16101 | 0.0 | 0.38 Other | | 0.01832 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320726.0 ave 320726 max 320726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320726 Ave neighs/atom = 80.181500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927509066061, Press = -0.0979823405329873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13128.765 -13128.765 -13279.724 -13279.724 292.04109 292.04109 67972.858 67972.858 -360.8848 -360.8848 156000 -13127.134 -13127.134 -13279.281 -13279.281 294.33803 294.33803 67932.921 67932.921 92.421354 92.421354 Loop time of 42.2397 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.733 hours/ns, 23.674 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.023 | 42.023 | 42.023 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036648 | 0.036648 | 0.036648 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16135 | 0.16135 | 0.16135 | 0.0 | 0.38 Other | | 0.01849 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320466.0 ave 320466 max 320466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320466 Ave neighs/atom = 80.116500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936758033589, Press = 0.0426859444591588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13127.134 -13127.134 -13279.281 -13279.281 294.33803 294.33803 67932.921 67932.921 92.421354 92.421354 157000 -13124.473 -13124.473 -13275.677 -13275.677 292.51465 292.51465 68008.093 68008.093 -425.62253 -425.62253 Loop time of 42.5114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.291 | 42.291 | 42.291 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.39 Other | | 0.01846 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320642.0 ave 320642 max 320642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320642 Ave neighs/atom = 80.160500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946752150165, Press = -0.143052888807098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13124.473 -13124.473 -13275.677 -13275.677 292.51465 292.51465 68008.093 68008.093 -425.62253 -425.62253 158000 -13129.047 -13129.047 -13279.286 -13279.286 290.64762 290.64762 67886.235 67886.235 474.14966 474.14966 Loop time of 42.6286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.841 hours/ns, 23.458 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.411 | 42.411 | 42.411 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036614 | 0.036614 | 0.036614 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.38 Other | | 0.01841 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320498.0 ave 320498 max 320498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320498 Ave neighs/atom = 80.124500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.939214556964, Press = 0.231171049683942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13129.047 -13129.047 -13279.286 -13279.286 290.64762 290.64762 67886.235 67886.235 474.14966 474.14966 159000 -13124.518 -13124.518 -13274.319 -13274.319 289.79866 289.79866 67987.189 67987.189 -71.628181 -71.628181 Loop time of 42.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.747 hours/ns, 23.646 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.074 | 42.074 | 42.074 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 0.38 Other | | 0.01831 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320884.0 ave 320884 max 320884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320884 Ave neighs/atom = 80.221000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.934175593685, Press = -0.344348517272254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13124.518 -13124.518 -13274.319 -13274.319 289.79866 289.79866 67987.189 67987.189 -71.628181 -71.628181 160000 -13128.465 -13128.465 -13277.312 -13277.312 287.95631 287.95631 67965.846 67965.846 -185.63098 -185.63098 Loop time of 42.007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.669 hours/ns, 23.806 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.791 | 41.791 | 41.791 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036307 | 0.036307 | 0.036307 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.38 Other | | 0.01821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320476.0 ave 320476 max 320476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320476 Ave neighs/atom = 80.119000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933129757573, Press = 0.134227502483319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13128.465 -13128.465 -13277.312 -13277.312 287.95631 287.95631 67965.846 67965.846 -185.63098 -185.63098 161000 -13121.687 -13121.687 -13276.534 -13276.534 299.56306 299.56306 67968.156 67968.156 -66.164131 -66.164131 Loop time of 42.2785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.744 hours/ns, 23.653 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.062 | 42.062 | 42.062 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036685 | 0.036685 | 0.036685 | 0.0 | 0.09 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.38 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320608.0 ave 320608 max 320608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320608 Ave neighs/atom = 80.152000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935312092376, Press = -0.112589492336267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13121.687 -13121.687 -13276.534 -13276.534 299.56306 299.56306 67968.156 67968.156 -66.164131 -66.164131 162000 -13128.52 -13128.52 -13277.026 -13277.026 287.29527 287.29527 67978.374 67978.374 -264.63078 -264.63078 Loop time of 42.1056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.052 ns/day, 11.696 hours/ns, 23.750 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.888 | 41.888 | 41.888 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036662 | 0.036662 | 0.036662 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.39 Other | | 0.01833 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320536.0 ave 320536 max 320536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320536 Ave neighs/atom = 80.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935466410635, Press = 0.000509380724960084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13128.52 -13128.52 -13277.026 -13277.026 287.29527 287.29527 67978.374 67978.374 -264.63078 -264.63078 163000 -13124.505 -13124.505 -13273.554 -13273.554 288.34425 288.34425 67867.15 67867.15 1036.8298 1036.8298 Loop time of 42.5165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.810 hours/ns, 23.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.297 | 42.297 | 42.297 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.39 Other | | 0.01845 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320536.0 ave 320536 max 320536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320536 Ave neighs/atom = 80.134000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.92616947868, Press = -0.0371712496227073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13124.505 -13124.505 -13273.554 -13273.554 288.34425 288.34425 67867.15 67867.15 1036.8298 1036.8298 164000 -13129.19 -13129.19 -13279.15 -13279.15 290.10645 290.10645 68073.333 68073.333 -1376.6725 -1376.6725 Loop time of 42.5851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.829 hours/ns, 23.482 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.367 | 42.367 | 42.367 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03707 | 0.03707 | 0.03707 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.38 Other | | 0.01844 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320882.0 ave 320882 max 320882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320882 Ave neighs/atom = 80.220500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921599454307, Press = -0.176470051209734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13129.19 -13129.19 -13279.15 -13279.15 290.10645 290.10645 68073.333 68073.333 -1376.6725 -1376.6725 165000 -13122.617 -13122.617 -13276.169 -13276.169 297.05734 297.05734 67883.024 67883.024 782.64672 782.64672 Loop time of 42.2867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.746 hours/ns, 23.648 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.068 | 42.068 | 42.068 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036642 | 0.036642 | 0.036642 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16369 | 0.16369 | 0.16369 | 0.0 | 0.39 Other | | 0.01834 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320184.0 ave 320184 max 320184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320184 Ave neighs/atom = 80.046000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926973149055, Press = 0.0629628536344604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13122.617 -13122.617 -13276.169 -13276.169 297.05734 297.05734 67883.024 67883.024 782.64672 782.64672 166000 -13128.667 -13128.667 -13279.764 -13279.764 292.30855 292.30855 67963.648 67963.648 -342.63138 -342.63138 Loop time of 41.1983 on 1 procs for 1000 steps with 4000 atoms Performance: 2.097 ns/day, 11.444 hours/ns, 24.273 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.974 | 40.974 | 40.974 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035653 | 0.035653 | 0.035653 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.17062 | 0.17062 | 0.17062 | 0.0 | 0.41 Other | | 0.01784 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320836.0 ave 320836 max 320836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320836 Ave neighs/atom = 80.209000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.933068119901, Press = -0.147743191864019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13128.667 -13128.667 -13279.764 -13279.764 292.30855 292.30855 67963.648 67963.648 -342.63138 -342.63138 167000 -13125.195 -13125.195 -13275.329 -13275.329 290.44336 290.44336 67972.721 67972.721 -15.310219 -15.310219 Loop time of 41.2657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.094 ns/day, 11.463 hours/ns, 24.233 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.053 | 41.053 | 41.053 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036208 | 0.036208 | 0.036208 | 0.0 | 0.09 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.15867 | 0.15867 | 0.15867 | 0.0 | 0.38 Other | | 0.01804 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320554.0 ave 320554 max 320554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320554 Ave neighs/atom = 80.138500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924383063996, Press = 0.0482378698623866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13125.195 -13125.195 -13275.329 -13275.329 290.44336 290.44336 67972.721 67972.721 -15.310219 -15.310219 168000 -13130.012 -13130.012 -13279.061 -13279.061 288.34554 288.34554 67887.817 67887.817 423.34937 423.34937 Loop time of 41.5349 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.537 hours/ns, 24.076 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.32 | 41.32 | 41.32 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037499 | 0.037499 | 0.037499 | 0.0 | 0.09 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.38 Other | | 0.01824 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320650.0 ave 320650 max 320650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320650 Ave neighs/atom = 80.162500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923000591563, Press = -0.0719551938456467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13130.012 -13130.012 -13279.061 -13279.061 288.34554 288.34554 67887.817 67887.817 423.34937 423.34937 169000 -13125.647 -13125.647 -13276.864 -13276.864 292.54 292.54 68040.533 68040.533 -858.23584 -858.23584 Loop time of 41.3172 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.477 hours/ns, 24.203 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.105 | 41.105 | 41.105 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03578 | 0.03578 | 0.03578 | 0.0 | 0.09 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15817 | 0.15817 | 0.15817 | 0.0 | 0.38 Other | | 0.01786 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320866.0 ave 320866 max 320866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320866 Ave neighs/atom = 80.216500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912850901238, Press = -0.121417248440402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13125.647 -13125.647 -13276.864 -13276.864 292.54 292.54 68040.533 68040.533 -858.23584 -858.23584 170000 -13129.325 -13129.325 -13281.11 -13281.11 293.63887 293.63887 67835.598 67835.598 856.55657 856.55657 Loop time of 50.699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.704 ns/day, 14.083 hours/ns, 19.724 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.457 | 50.457 | 50.457 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037899 | 0.037899 | 0.037899 | 0.0 | 0.07 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18498 | 0.18498 | 0.18498 | 0.0 | 0.36 Other | | 0.0191 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320400.0 ave 320400 max 320400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320400 Ave neighs/atom = 80.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.909970693125, Press = 0.215372688710142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13129.325 -13129.325 -13281.11 -13281.11 293.63887 293.63887 67835.598 67835.598 856.55657 856.55657 171000 -13125.52 -13125.52 -13277.158 -13277.158 293.35394 293.35394 67992.77 67992.77 -356.39415 -356.39415 Loop time of 55.6968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.471 hours/ns, 17.954 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.451 | 55.451 | 55.451 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 0.34 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320976.0 ave 320976 max 320976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320976 Ave neighs/atom = 80.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900407113243, Press = -0.230650194940133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13125.52 -13125.52 -13277.158 -13277.158 293.35394 293.35394 67992.77 67992.77 -356.39415 -356.39415 172000 -13130.722 -13130.722 -13278.744 -13278.744 286.35816 286.35816 67896.254 67896.254 382.96104 382.96104 Loop time of 53.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.761 hours/ns, 18.818 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.818 | 52.818 | 52.818 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05797 | 0.05797 | 0.05797 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.43 Other | | 0.03889 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320410.0 ave 320410 max 320410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320410 Ave neighs/atom = 80.102500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902516644063, Press = 0.0558198331675042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13130.722 -13130.722 -13278.744 -13278.744 286.35816 286.35816 67896.254 67896.254 382.96104 382.96104 173000 -13126.144 -13126.144 -13276.819 -13276.819 291.49249 291.49249 67933.305 67933.305 179.61028 179.61028 Loop time of 52.6632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.629 hours/ns, 18.989 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.399 | 52.399 | 52.399 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038074 | 0.038074 | 0.038074 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 0.39 Other | | 0.01907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320590.0 ave 320590 max 320590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320590 Ave neighs/atom = 80.147500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891648929004, Press = -0.170606460380724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13126.144 -13126.144 -13276.819 -13276.819 291.49249 291.49249 67933.305 67933.305 179.61028 179.61028 174000 -13128.034 -13128.034 -13276.966 -13276.966 288.11936 288.11936 67962.509 67962.509 -150.16014 -150.16014 Loop time of 53.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.747 hours/ns, 18.836 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.803 | 52.803 | 52.803 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038734 | 0.038734 | 0.038734 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.2301 | 0.2301 | 0.2301 | 0.0 | 0.43 Other | | 0.01947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320628.0 ave 320628 max 320628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320628 Ave neighs/atom = 80.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89359763071, Press = 0.0371961058907111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13128.034 -13128.034 -13276.966 -13276.966 288.11936 288.11936 67962.509 67962.509 -150.16014 -150.16014 175000 -13121.52 -13121.52 -13274.6 -13274.6 296.14459 296.14459 67944.94 67944.94 323.65631 323.65631 Loop time of 53.4143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.837 hours/ns, 18.722 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.166 | 53.166 | 53.166 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038637 | 0.038637 | 0.038637 | 0.0 | 0.07 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.18978 | 0.18978 | 0.18978 | 0.0 | 0.36 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320558.0 ave 320558 max 320558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320558 Ave neighs/atom = 80.139500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904397182648, Press = -0.117254462517452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13121.52 -13121.52 -13274.6 -13274.6 296.14459 296.14459 67944.94 67944.94 323.65631 323.65631 176000 -13127.532 -13127.532 -13277.439 -13277.439 290.00479 290.00479 67967.272 67967.272 -193.29247 -193.29247 Loop time of 54.1463 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.041 hours/ns, 18.468 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.9 | 53.9 | 53.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.35 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320490.0 ave 320490 max 320490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320490 Ave neighs/atom = 80.122500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907820518376, Press = 0.00519115129230757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13127.532 -13127.532 -13277.439 -13277.439 290.00479 290.00479 67967.272 67967.272 -193.29247 -193.29247 177000 -13121.03 -13121.03 -13274.061 -13274.061 296.04876 296.04876 67903.492 67903.492 799.20162 799.20162 Loop time of 54.8493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.236 hours/ns, 18.232 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.611 | 54.611 | 54.611 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038652 | 0.038652 | 0.038652 | 0.0 | 0.07 Output | 0.0001181 | 0.0001181 | 0.0001181 | 0.0 | 0.00 Modify | 0.17902 | 0.17902 | 0.17902 | 0.0 | 0.33 Other | | 0.02069 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320608.0 ave 320608 max 320608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320608 Ave neighs/atom = 80.152000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.917721993326, Press = -0.118743288366556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13121.03 -13121.03 -13274.061 -13274.061 296.04876 296.04876 67903.492 67903.492 799.20162 799.20162 178000 -13123.818 -13123.818 -13275.893 -13275.893 294.19907 294.19907 68117.572 68117.572 -1445.115 -1445.115 Loop time of 54.1271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.035 hours/ns, 18.475 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.898 | 53.898 | 53.898 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17124 | 0.17124 | 0.17124 | 0.0 | 0.32 Other | | 0.01924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320852.0 ave 320852 max 320852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320852 Ave neighs/atom = 80.213000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.917818663584, Press = 0.0282218180865969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13123.818 -13123.818 -13275.893 -13275.893 294.19907 294.19907 68117.572 68117.572 -1445.115 -1445.115 179000 -13127.133 -13127.133 -13277.118 -13277.118 290.15541 290.15541 67825.989 67825.989 1213.0488 1213.0488 Loop time of 52.9796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.717 hours/ns, 18.875 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.674 | 52.674 | 52.674 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078557 | 0.078557 | 0.078557 | 0.0 | 0.15 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.2078 | 0.2078 | 0.2078 | 0.0 | 0.39 Other | | 0.01916 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320170.0 ave 320170 max 320170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320170 Ave neighs/atom = 80.042500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.917805244196, Press = -0.0544368058937649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13127.133 -13127.133 -13277.118 -13277.118 290.15541 290.15541 67825.989 67825.989 1213.0488 1213.0488 180000 -13132.067 -13132.067 -13279.59 -13279.59 285.39294 285.39294 67960.131 67960.131 -353.73307 -353.73307 Loop time of 55.8054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.502 hours/ns, 17.919 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.54 | 55.54 | 55.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078482 | 0.078482 | 0.078482 | 0.0 | 0.14 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.30 Other | | 0.01914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320876.0 ave 320876 max 320876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320876 Ave neighs/atom = 80.219000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912946985563, Press = -0.111973835652616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13132.067 -13132.067 -13279.59 -13279.59 285.39294 285.39294 67960.131 67960.131 -353.73307 -353.73307 181000 -13125.127 -13125.127 -13278.422 -13278.422 296.55901 296.55901 67953.067 67953.067 -56.774141 -56.774141 Loop time of 54.1356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.038 hours/ns, 18.472 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.785 | 53.785 | 53.785 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.07 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.29081 | 0.29081 | 0.29081 | 0.0 | 0.54 Other | | 0.02032 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320642.0 ave 320642 max 320642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320642 Ave neighs/atom = 80.160500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908329521076, Press = 0.0716363776687769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13125.127 -13125.127 -13278.422 -13278.422 296.55901 296.55901 67953.067 67953.067 -56.774141 -56.774141 182000 -13123.009 -13123.009 -13275.974 -13275.974 295.92099 295.92099 67922.242 67922.242 442.96292 442.96292 Loop time of 55.4789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.557 ns/day, 15.411 hours/ns, 18.025 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.253 | 55.253 | 55.253 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.30 Other | | 0.01899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320488.0 ave 320488 max 320488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320488 Ave neighs/atom = 80.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903400655592, Press = -0.15316575880576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13123.009 -13123.009 -13275.974 -13275.974 295.92099 295.92099 67922.242 67922.242 442.96292 442.96292 183000 -13127.86 -13127.86 -13277.236 -13277.236 288.97686 288.97686 68066.275 68066.275 -1141.2347 -1141.2347 Loop time of 55.976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.549 hours/ns, 17.865 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.67 | 55.67 | 55.67 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038279 | 0.038279 | 0.038279 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24826 | 0.24826 | 0.24826 | 0.0 | 0.44 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320650.0 ave 320650 max 320650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320650 Ave neighs/atom = 80.162500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912080473903, Press = -0.00478071068611675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13127.86 -13127.86 -13277.236 -13277.236 288.97686 288.97686 68066.275 68066.275 -1141.2347 -1141.2347 184000 -13119.383 -13119.383 -13278.746 -13278.746 308.29809 308.29809 67833.27 67833.27 1155.7985 1155.7985 Loop time of 54.0111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.600 ns/day, 15.003 hours/ns, 18.515 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.764 | 53.764 | 53.764 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039264 | 0.039264 | 0.039264 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16846 | 0.16846 | 0.16846 | 0.0 | 0.31 Other | | 0.03952 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320296.0 ave 320296 max 320296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320296 Ave neighs/atom = 80.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.922442248557, Press = 0.0251524826931645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13119.383 -13119.383 -13278.746 -13278.746 308.29809 308.29809 67833.27 67833.27 1155.7985 1155.7985 185000 -13127.569 -13127.569 -13277.702 -13277.702 290.4423 290.4423 68009.45 68009.45 -659.47289 -659.47289 Loop time of 55.4303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.397 hours/ns, 18.041 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.175 | 55.175 | 55.175 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038273 | 0.038273 | 0.038273 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.19785 | 0.19785 | 0.19785 | 0.0 | 0.36 Other | | 0.0192 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320960.0 ave 320960 max 320960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320960 Ave neighs/atom = 80.240000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932431335263, Press = -0.0990574426050059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13127.569 -13127.569 -13277.702 -13277.702 290.4423 290.4423 68009.45 68009.45 -659.47289 -659.47289 186000 -13121.689 -13121.689 -13275.07 -13275.07 296.72478 296.72478 67950.601 67950.601 258.30287 258.30287 Loop time of 51.8638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.637 | 51.637 | 51.637 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038396 | 0.038396 | 0.038396 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.32 Other | | 0.0202 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320352.0 ave 320352 max 320352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320352 Ave neighs/atom = 80.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.936916338956, Press = 0.0320777910807024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13121.689 -13121.689 -13275.07 -13275.07 296.72478 296.72478 67950.601 67950.601 258.30287 258.30287 187000 -13126.337 -13126.337 -13277.978 -13277.978 293.35978 293.35978 67940.1 67940.1 80.73215 80.73215 Loop time of 51.448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.291 hours/ns, 19.437 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.175 | 51.175 | 51.175 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060115 | 0.060115 | 0.060115 | 0.0 | 0.12 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.19353 | 0.19353 | 0.19353 | 0.0 | 0.38 Other | | 0.01914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320698.0 ave 320698 max 320698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320698 Ave neighs/atom = 80.174500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.94699237514, Press = -0.0841859084004786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13126.337 -13126.337 -13277.978 -13277.978 293.35978 293.35978 67940.1 67940.1 80.73215 80.73215 188000 -13122.346 -13122.346 -13272.087 -13272.087 289.68392 289.68392 68008.157 68008.157 -120.79738 -120.79738 Loop time of 54.1566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.044 hours/ns, 18.465 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.852 | 53.852 | 53.852 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038332 | 0.038332 | 0.038332 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22734 | 0.22734 | 0.22734 | 0.0 | 0.42 Other | | 0.03921 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320572.0 ave 320572 max 320572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320572 Ave neighs/atom = 80.143000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 67950.277619644 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0