# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.150153368711472*${_u_distance} variable latticeconst_converted equal 3.150153368711472*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15015336871147 Lattice spacing in x,y,z = 3.15015 3.15015 3.15015 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5015 31.5015 31.5015) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000351906 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31260.4406254048 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31260.4406254048/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31260.4406254048/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31260.4406254048/(1*1*${_u_distance}) variable V0_metal equal 31260.4406254048/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31260.4406254048*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31260.4406254048 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13549.428 -13549.428 -13620.008 -13620.008 273.15 273.15 31260.441 31260.441 2411.5509 2411.5509 1000 -13478.627 -13478.627 -13548.55 -13548.55 270.6107 270.6107 31318.495 31318.495 4036.8472 4036.8472 Loop time of 12.1827 on 1 procs for 1000 steps with 2000 atoms Performance: 7.092 ns/day, 3.384 hours/ns, 82.084 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.934 | 11.934 | 11.934 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072233 | 0.072233 | 0.072233 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 1.35 Other | | 0.01187 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13478.627 -13478.627 -13548.55 -13548.55 270.6107 270.6107 31318.495 31318.495 4036.8472 4036.8472 2000 -13476.455 -13476.455 -13547.142 -13547.142 273.56646 273.56646 31322.888 31322.888 3735.6348 3735.6348 Loop time of 10.6509 on 1 procs for 1000 steps with 2000 atoms Performance: 8.112 ns/day, 2.959 hours/ns, 93.889 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.483 | 10.483 | 10.483 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.98 Other | | 0.03173 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277836 ave 277836 max 277836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277836 Ave neighs/atom = 138.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13476.455 -13476.455 -13547.142 -13547.142 273.56646 273.56646 31322.888 31322.888 3735.6348 3735.6348 3000 -13479.903 -13479.903 -13551.83 -13551.83 278.36571 278.36571 31346.615 31346.615 1439.9942 1439.9942 Loop time of 12.7708 on 1 procs for 1000 steps with 2000 atoms Performance: 6.765 ns/day, 3.547 hours/ns, 78.304 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062576 | 0.062576 | 0.062576 | 0.0 | 0.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26757 | 0.26757 | 0.26757 | 0.0 | 2.10 Other | | 0.01196 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278020 ave 278020 max 278020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278020 Ave neighs/atom = 139.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13479.903 -13479.903 -13551.83 -13551.83 278.36571 278.36571 31346.615 31346.615 1439.9942 1439.9942 4000 -13476.547 -13476.547 -13547.036 -13547.036 272.80008 272.80008 31357.15 31357.15 997.68146 997.68146 Loop time of 15.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 5.743 ns/day, 4.179 hours/ns, 66.466 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 1.49 Other | | 0.07199 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277648 ave 277648 max 277648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277648 Ave neighs/atom = 138.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13476.547 -13476.547 -13547.036 -13547.036 272.80008 272.80008 31357.15 31357.15 997.68146 997.68146 5000 -13479.52 -13479.52 -13548.69 -13548.69 267.69181 267.69181 31356.469 31356.469 591.00572 591.00572 Loop time of 14.2266 on 1 procs for 1000 steps with 2000 atoms Performance: 6.073 ns/day, 3.952 hours/ns, 70.291 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.897 | 13.897 | 13.897 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032407 | 0.032407 | 0.032407 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.2649 | 0.2649 | 0.2649 | 0.0 | 1.86 Other | | 0.03198 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277488 ave 277488 max 277488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277488 Ave neighs/atom = 138.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.889312733946, Press = -85.862093670802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13479.52 -13479.52 -13548.69 -13548.69 267.69181 267.69181 31356.469 31356.469 591.00572 591.00572 6000 -13477.099 -13477.099 -13551.019 -13551.019 286.07625 286.07625 31360.221 31360.221 308.88719 308.88719 Loop time of 13.596 on 1 procs for 1000 steps with 2000 atoms Performance: 6.355 ns/day, 3.777 hours/ns, 73.551 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05262 | 0.05262 | 0.05262 | 0.0 | 0.39 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23573 | 0.23573 | 0.23573 | 0.0 | 1.73 Other | | 0.0448 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277462 ave 277462 max 277462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277462 Ave neighs/atom = 138.731 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.491774278089, Press = -6.83182377137066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13477.099 -13477.099 -13551.019 -13551.019 286.07625 286.07625 31360.221 31360.221 308.88719 308.88719 7000 -13478.03 -13478.03 -13549.886 -13549.886 278.09071 278.09071 31332.277 31332.277 2779.3793 2779.3793 Loop time of 14.82 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.476 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.506 | 14.506 | 14.506 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1888 | 0.1888 | 0.1888 | 0.0 | 1.27 Other | | 0.05221 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.820239682572, Press = 29.8594379185303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13478.03 -13478.03 -13549.886 -13549.886 278.09071 278.09071 31332.277 31332.277 2779.3793 2779.3793 8000 -13479.432 -13479.432 -13552.865 -13552.865 284.19386 284.19386 31366.383 31366.383 -238.76715 -238.76715 Loop time of 15.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 5.733 ns/day, 4.187 hours/ns, 66.350 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052734 | 0.052734 | 0.052734 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.218 | 0.218 | 0.218 | 0.0 | 1.45 Other | | 0.0721 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277702 ave 277702 max 277702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277702 Ave neighs/atom = 138.851 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.697794885563, Press = 0.869745230463666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13479.432 -13479.432 -13552.865 -13552.865 284.19386 284.19386 31366.383 31366.383 -238.76715 -238.76715 9000 -13478.535 -13478.535 -13546.014 -13546.014 261.14842 261.14842 31365.676 31365.676 321.91713 321.91713 Loop time of 15.2351 on 1 procs for 1000 steps with 2000 atoms Performance: 5.671 ns/day, 4.232 hours/ns, 65.638 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.963 | 14.963 | 14.963 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052355 | 0.052355 | 0.052355 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 1.23 Other | | 0.03202 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276926 ave 276926 max 276926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276926 Ave neighs/atom = 138.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872935145207, Press = -6.75442531986926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13478.535 -13478.535 -13546.014 -13546.014 261.14842 261.14842 31365.676 31365.676 321.91713 321.91713 10000 -13478.376 -13478.376 -13545.653 -13545.653 260.37112 260.37112 31338.803 31338.803 2645.4526 2645.4526 Loop time of 14.7513 on 1 procs for 1000 steps with 2000 atoms Performance: 5.857 ns/day, 4.098 hours/ns, 67.791 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.448 | 14.448 | 14.448 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0627 | 0.0627 | 0.0627 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20842 | 0.20842 | 0.20842 | 0.0 | 1.41 Other | | 0.03196 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277596 ave 277596 max 277596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277596 Ave neighs/atom = 138.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.641112221784, Press = -3.73500384384815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13478.376 -13478.376 -13545.653 -13545.653 260.37112 260.37112 31338.803 31338.803 2645.4526 2645.4526 11000 -13479.841 -13479.841 -13551.29 -13551.29 276.51349 276.51349 31338.852 31338.852 2064.2871 2064.2871 Loop time of 15.4575 on 1 procs for 1000 steps with 2000 atoms Performance: 5.590 ns/day, 4.294 hours/ns, 64.693 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.086 | 15.086 | 15.086 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072873 | 0.072873 | 0.072873 | 0.0 | 0.47 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26712 | 0.26712 | 0.26712 | 0.0 | 1.73 Other | | 0.03108 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277728 ave 277728 max 277728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277728 Ave neighs/atom = 138.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.733322695366, Press = -1.0521606477586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13479.841 -13479.841 -13551.29 -13551.29 276.51349 276.51349 31338.852 31338.852 2064.2871 2064.2871 12000 -13475.443 -13475.443 -13550.04 -13550.04 288.6998 288.6998 31318.88 31318.88 3951.8897 3951.8897 Loop time of 16.883 on 1 procs for 1000 steps with 2000 atoms Performance: 5.118 ns/day, 4.690 hours/ns, 59.231 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.41 | 16.41 | 16.41 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3483 | 0.3483 | 0.3483 | 0.0 | 2.06 Other | | 0.01211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277472 ave 277472 max 277472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277472 Ave neighs/atom = 138.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.860333916122, Press = 1.37677898071004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13475.443 -13475.443 -13550.04 -13550.04 288.6998 288.6998 31318.88 31318.88 3951.8897 3951.8897 13000 -13478.948 -13478.948 -13550.151 -13550.151 275.56282 275.56282 31318.341 31318.341 3916.4078 3916.4078 Loop time of 16.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.699 hours/ns, 59.110 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.79 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.20647 | 0.20647 | 0.20647 | 0.0 | 1.22 Other | | 0.03197 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278022 ave 278022 max 278022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278022 Ave neighs/atom = 139.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.720294584039, Press = 2.57221610709299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13478.948 -13478.948 -13550.151 -13550.151 275.56282 275.56282 31318.341 31318.341 3916.4078 3916.4078 14000 -13478.591 -13478.591 -13547.391 -13547.391 266.26525 266.26525 31345.896 31345.896 1803.0837 1803.0837 Loop time of 16.873 on 1 procs for 1000 steps with 2000 atoms Performance: 5.121 ns/day, 4.687 hours/ns, 59.266 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.4 | 16.4 | 16.4 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2672 | 0.2672 | 0.2672 | 0.0 | 1.58 Other | | 0.05204 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277960 ave 277960 max 277960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277960 Ave neighs/atom = 138.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.644104879821, Press = -0.3482308470929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13478.591 -13478.591 -13547.391 -13547.391 266.26525 266.26525 31345.896 31345.896 1803.0837 1803.0837 15000 -13476.925 -13476.925 -13548.215 -13548.215 275.90018 275.90018 31361.571 31361.571 543.86988 543.86988 Loop time of 16.8924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.115 ns/day, 4.692 hours/ns, 59.198 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.46 | 16.46 | 16.46 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.79 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26726 | 0.26726 | 0.26726 | 0.0 | 1.58 Other | | 0.03189 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277584 ave 277584 max 277584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277584 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.574180390612, Press = -3.29803842618595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13476.925 -13476.925 -13548.215 -13548.215 275.90018 275.90018 31361.571 31361.571 543.86988 543.86988 16000 -13479.95 -13479.95 -13547.799 -13547.799 262.58287 262.58287 31358.768 31358.768 567.14581 567.14581 Loop time of 17.0979 on 1 procs for 1000 steps with 2000 atoms Performance: 5.053 ns/day, 4.749 hours/ns, 58.487 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093581 | 0.093581 | 0.093581 | 0.0 | 0.55 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22715 | 0.22715 | 0.22715 | 0.0 | 1.33 Other | | 0.05212 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277448 ave 277448 max 277448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277448 Ave neighs/atom = 138.724 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.53551113504, Press = -4.61907376879114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13479.95 -13479.95 -13547.799 -13547.799 262.58287 262.58287 31358.768 31358.768 567.14581 567.14581 17000 -13477.163 -13477.163 -13549.481 -13549.481 279.87901 279.87901 31338.956 31338.956 2358.469 2358.469 Loop time of 16.6707 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.631 hours/ns, 59.985 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.379 | 16.379 | 16.379 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073128 | 0.073128 | 0.073128 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20646 | 0.20646 | 0.20646 | 0.0 | 1.24 Other | | 0.01211 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277640 ave 277640 max 277640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277640 Ave neighs/atom = 138.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.58002218571, Press = -5.3766345780893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13477.163 -13477.163 -13549.481 -13549.481 279.87901 279.87901 31338.956 31338.956 2358.469 2358.469 18000 -13475.985 -13475.985 -13549.733 -13549.733 285.40996 285.40996 31346.631 31346.631 1628.6233 1628.6233 Loop time of 16.3818 on 1 procs for 1000 steps with 2000 atoms Performance: 5.274 ns/day, 4.550 hours/ns, 61.043 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.03 | 16.03 | 16.03 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072737 | 0.072737 | 0.072737 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2672 | 0.2672 | 0.2672 | 0.0 | 1.63 Other | | 0.01196 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.587409413239, Press = -6.16779838157708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13475.985 -13475.985 -13549.733 -13549.733 285.40996 285.40996 31346.631 31346.631 1628.6233 1628.6233 19000 -13476.18 -13476.18 -13550.022 -13550.022 285.77718 285.77718 31349.134 31349.134 1402.7958 1402.7958 Loop time of 15.4535 on 1 procs for 1000 steps with 2000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.710 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.021 | 15.021 | 15.021 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092919 | 0.092919 | 0.092919 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30715 | 0.30715 | 0.30715 | 0.0 | 1.99 Other | | 0.03194 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277456 ave 277456 max 277456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277456 Ave neighs/atom = 138.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.654728249659, Press = -4.52123073093334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13476.18 -13476.18 -13550.022 -13550.022 285.77718 285.77718 31349.134 31349.134 1402.7958 1402.7958 20000 -13479.524 -13479.524 -13551.11 -13551.11 277.04621 277.04621 31356.946 31356.946 611.47779 611.47779 Loop time of 14.0912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.131 ns/day, 3.914 hours/ns, 70.966 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27362 | 0.27362 | 0.27362 | 0.0 | 1.94 Other | | 0.05205 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277324 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.618907247283, Press = -3.48168980484397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13479.524 -13479.524 -13551.11 -13551.11 277.04621 277.04621 31356.946 31356.946 611.47779 611.47779 21000 -13476.796 -13476.796 -13546.82 -13546.82 270.99981 270.99981 31358.873 31358.873 803.08249 803.08249 Loop time of 14.491 on 1 procs for 1000 steps with 2000 atoms Performance: 5.962 ns/day, 4.025 hours/ns, 69.009 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072835 | 0.072835 | 0.072835 | 0.0 | 0.50 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22624 | 0.22624 | 0.22624 | 0.0 | 1.56 Other | | 0.03185 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277134 ave 277134 max 277134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277134 Ave neighs/atom = 138.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.787494005135, Press = -1.98686035367095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13476.796 -13476.796 -13546.82 -13546.82 270.99981 270.99981 31358.873 31358.873 803.08249 803.08249 22000 -13478.603 -13478.603 -13549.872 -13549.872 275.82027 275.82027 31354.857 31354.857 984.40844 984.40844 Loop time of 14.3963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.002 ns/day, 3.999 hours/ns, 69.462 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.085 | 14.085 | 14.085 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032794 | 0.032794 | 0.032794 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.26678 | 0.26678 | 0.26678 | 0.0 | 1.85 Other | | 0.01186 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277546 ave 277546 max 277546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277546 Ave neighs/atom = 138.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866846308581, Press = -1.93986507312626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13478.603 -13478.603 -13549.872 -13549.872 275.82027 275.82027 31354.857 31354.857 984.40844 984.40844 23000 -13478.676 -13478.676 -13547.233 -13547.233 265.3215 265.3215 31354.437 31354.437 1079.8434 1079.8434 Loop time of 13.0433 on 1 procs for 1000 steps with 2000 atoms Performance: 6.624 ns/day, 3.623 hours/ns, 76.668 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.814 | 12.814 | 12.814 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051399 | 0.051399 | 0.051399 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16617 | 0.16617 | 0.16617 | 0.0 | 1.27 Other | | 0.01193 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277204 ave 277204 max 277204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277204 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.955606745083, Press = -1.96339719291024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13478.676 -13478.676 -13547.233 -13547.233 265.3215 265.3215 31354.437 31354.437 1079.8434 1079.8434 24000 -13475.961 -13475.961 -13548.93 -13548.93 282.39768 282.39768 31345.958 31345.958 1714.5508 1714.5508 Loop time of 14.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.030 hours/ns, 68.933 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.18 | 14.18 | 14.18 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20172 | 0.20172 | 0.20172 | 0.0 | 1.39 Other | | 0.0319 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277470 ave 277470 max 277470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277470 Ave neighs/atom = 138.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.985888700901, Press = -2.8563698984771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13475.961 -13475.961 -13548.93 -13548.93 282.39768 282.39768 31345.958 31345.958 1714.5508 1714.5508 25000 -13478.404 -13478.404 -13547.37 -13547.37 266.90568 266.90568 31345.828 31345.828 1801.6169 1801.6169 Loop time of 13.9877 on 1 procs for 1000 steps with 2000 atoms Performance: 6.177 ns/day, 3.885 hours/ns, 71.492 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.607 | 13.607 | 13.607 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052959 | 0.052959 | 0.052959 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2658 | 0.2658 | 0.2658 | 0.0 | 1.90 Other | | 0.06175 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277584 ave 277584 max 277584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277584 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019478163334, Press = -3.02509916730488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13478.404 -13478.404 -13547.37 -13547.37 266.90568 266.90568 31345.828 31345.828 1801.6169 1801.6169 26000 -13477.152 -13477.152 -13550.169 -13550.169 282.58335 282.58335 31342.555 31342.555 1953.1247 1953.1247 Loop time of 13.6153 on 1 procs for 1000 steps with 2000 atoms Performance: 6.346 ns/day, 3.782 hours/ns, 73.447 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053282 | 0.053282 | 0.053282 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1468 | 0.1468 | 0.1468 | 0.0 | 1.08 Other | | 0.05198 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277658 ave 277658 max 277658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277658 Ave neighs/atom = 138.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.043702855868, Press = -2.66441158650036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13477.152 -13477.152 -13550.169 -13550.169 282.58335 282.58335 31342.555 31342.555 1953.1247 1953.1247 27000 -13477.859 -13477.859 -13548.507 -13548.507 273.41491 273.41491 31339.246 31339.246 2397.354 2397.354 Loop time of 13.6139 on 1 procs for 1000 steps with 2000 atoms Performance: 6.346 ns/day, 3.782 hours/ns, 73.454 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.369 | 13.369 | 13.369 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05298 | 0.05298 | 0.05298 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17952 | 0.17952 | 0.17952 | 0.0 | 1.32 Other | | 0.01212 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277170 ave 277170 max 277170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277170 Ave neighs/atom = 138.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.077652324447, Press = -2.62471865331487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13477.859 -13477.859 -13548.507 -13548.507 273.41491 273.41491 31339.246 31339.246 2397.354 2397.354 28000 -13475.115 -13475.115 -13548.801 -13548.801 285.17527 285.17527 31365.723 31365.723 226.67356 226.67356 Loop time of 13.4109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.566 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24193 | 0.24193 | 0.24193 | 0.0 | 1.80 Other | | 0.03191 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277604 ave 277604 max 277604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277604 Ave neighs/atom = 138.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.196199660092, Press = -1.92113468748218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13475.115 -13475.115 -13548.801 -13548.801 285.17527 285.17527 31365.723 31365.723 226.67356 226.67356 29000 -13477.83 -13477.83 -13550.631 -13550.631 281.74646 281.74646 31360.756 31360.756 390.11097 390.11097 Loop time of 13.8101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.411 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.538 | 13.538 | 13.538 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052792 | 0.052792 | 0.052792 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18707 | 0.18707 | 0.18707 | 0.0 | 1.35 Other | | 0.03197 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277500 ave 277500 max 277500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277500 Ave neighs/atom = 138.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.225246895583, Press = -2.21186315986041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13477.83 -13477.83 -13550.631 -13550.631 281.74646 281.74646 31360.756 31360.756 390.11097 390.11097 30000 -13481.951 -13481.951 -13548.238 -13548.238 256.53532 256.53532 31359.616 31359.616 668.89896 668.89896 Loop time of 13.0938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.599 ns/day, 3.637 hours/ns, 76.372 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13271 | 0.13271 | 0.13271 | 0.0 | 1.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 1.58 Other | | 0.03186 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277242 ave 277242 max 277242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277242 Ave neighs/atom = 138.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.194835720645, Press = -1.9721069979902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13481.951 -13481.951 -13548.238 -13548.238 256.53532 256.53532 31359.616 31359.616 668.89896 668.89896 31000 -13476.57 -13476.57 -13547.417 -13547.417 274.18566 274.18566 31361.66 31361.66 675.29381 675.29381 Loop time of 13.545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.379 ns/day, 3.763 hours/ns, 73.828 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060898 | 0.060898 | 0.060898 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 1.23 Other | | 0.03183 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277464 ave 277464 max 277464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277464 Ave neighs/atom = 138.732 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.148770407308, Press = -1.55749619479968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13476.57 -13476.57 -13547.417 -13547.417 274.18566 274.18566 31361.66 31361.66 675.29381 675.29381 32000 -13478.787 -13478.787 -13550.75 -13550.75 278.50174 278.50174 31342.984 31342.984 1890.7184 1890.7184 Loop time of 13.6915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.310 ns/day, 3.803 hours/ns, 73.038 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.361 | 13.361 | 13.361 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11243 | 0.11243 | 0.11243 | 0.0 | 0.82 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18609 | 0.18609 | 0.18609 | 0.0 | 1.36 Other | | 0.03167 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277478 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 138.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.12972228651, Press = -2.68337560021858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13478.787 -13478.787 -13550.75 -13550.75 278.50174 278.50174 31342.984 31342.984 1890.7184 1890.7184 33000 -13477.359 -13477.359 -13549.031 -13549.031 277.37971 277.37971 31350.729 31350.729 1307.0471 1307.0471 Loop time of 13.1633 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.969 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.853 | 12.853 | 12.853 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072523 | 0.072523 | 0.072523 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20602 | 0.20602 | 0.20602 | 0.0 | 1.57 Other | | 0.03184 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277422 ave 277422 max 277422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277422 Ave neighs/atom = 138.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.139373577325, Press = -2.64011166174748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13477.359 -13477.359 -13549.031 -13549.031 277.37971 277.37971 31350.729 31350.729 1307.0471 1307.0471 34000 -13479.897 -13479.897 -13551.425 -13551.425 276.82164 276.82164 31351.031 31351.031 1100.0554 1100.0554 Loop time of 14.1055 on 1 procs for 1000 steps with 2000 atoms Performance: 6.125 ns/day, 3.918 hours/ns, 70.894 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11286 | 0.11286 | 0.11286 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.346 | 0.346 | 0.346 | 0.0 | 2.45 Other | | 0.01182 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.050930823359, Press = -2.09021495110114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13479.897 -13479.897 -13551.425 -13551.425 276.82164 276.82164 31351.031 31351.031 1100.0554 1100.0554 35000 -13477.754 -13477.754 -13550.342 -13550.342 280.92637 280.92637 31361.826 31361.826 344.0905 344.0905 Loop time of 13.0309 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.741 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.7 | 12.7 | 12.7 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072869 | 0.072869 | 0.072869 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24625 | 0.24625 | 0.24625 | 0.0 | 1.89 Other | | 0.01194 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277114 ave 277114 max 277114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277114 Ave neighs/atom = 138.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.054651827358, Press = -1.35715608338151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13477.754 -13477.754 -13550.342 -13550.342 280.92637 280.92637 31361.826 31361.826 344.0905 344.0905 36000 -13477.299 -13477.299 -13549.446 -13549.446 279.21307 279.21307 31362.591 31362.591 471.50036 471.50036 Loop time of 13.688 on 1 procs for 1000 steps with 2000 atoms Performance: 6.312 ns/day, 3.802 hours/ns, 73.057 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.295 | 13.295 | 13.295 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29889 | 0.29889 | 0.29889 | 0.0 | 2.18 Other | | 0.04178 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277246 ave 277246 max 277246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277246 Ave neighs/atom = 138.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044103816319, Press = -1.25937171625583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13477.299 -13477.299 -13549.446 -13549.446 279.21307 279.21307 31362.591 31362.591 471.50036 471.50036 37000 -13477.428 -13477.428 -13549.852 -13549.852 280.28803 280.28803 31363.948 31363.948 186.23991 186.23991 Loop time of 13.0126 on 1 procs for 1000 steps with 2000 atoms Performance: 6.640 ns/day, 3.615 hours/ns, 76.849 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.703 | 12.703 | 12.703 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092474 | 0.092474 | 0.092474 | 0.0 | 0.71 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20585 | 0.20585 | 0.20585 | 0.0 | 1.58 Other | | 0.01171 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277294 ave 277294 max 277294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277294 Ave neighs/atom = 138.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.069827127494, Press = -1.37424360896526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13477.428 -13477.428 -13549.852 -13549.852 280.28803 280.28803 31363.948 31363.948 186.23991 186.23991 38000 -13476.807 -13476.807 -13546.814 -13546.814 270.93759 270.93759 31373.275 31373.275 -382.56424 -382.56424 Loop time of 12.5394 on 1 procs for 1000 steps with 2000 atoms Performance: 6.890 ns/day, 3.483 hours/ns, 79.749 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.309 | 12.309 | 12.309 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092844 | 0.092844 | 0.092844 | 0.0 | 0.74 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.84 Other | | 0.0317 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277328 ave 277328 max 277328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277328 Ave neighs/atom = 138.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.056803880257, Press = -1.33815172574088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13476.807 -13476.807 -13546.814 -13546.814 270.93759 270.93759 31373.275 31373.275 -382.56424 -382.56424 39000 -13479.971 -13479.971 -13549.868 -13549.868 270.50753 270.50753 31370.372 31370.372 -426.53948 -426.53948 Loop time of 13.1985 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.666 hours/ns, 75.766 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092727 | 0.092727 | 0.092727 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17718 | 0.17718 | 0.17718 | 0.0 | 1.34 Other | | 0.01188 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277350 ave 277350 max 277350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277350 Ave neighs/atom = 138.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.071503985756, Press = -1.41548570264183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13479.971 -13479.971 -13549.868 -13549.868 270.50753 270.50753 31370.372 31370.372 -426.53948 -426.53948 40000 -13477.36 -13477.36 -13549.582 -13549.582 279.50656 279.50656 31382.495 31382.495 -1320.3235 -1320.3235 Loop time of 12.5384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.755 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.158 | 12.158 | 12.158 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060134 | 0.060134 | 0.060134 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.30812 | 0.30812 | 0.30812 | 0.0 | 2.46 Other | | 0.01184 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277202 ave 277202 max 277202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277202 Ave neighs/atom = 138.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098394450507, Press = -1.76829400018917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13477.36 -13477.36 -13549.582 -13549.582 279.50656 279.50656 31382.495 31382.495 -1320.3235 -1320.3235 41000 -13478.067 -13478.067 -13549.542 -13549.542 276.61646 276.61646 31390.012 31390.012 -1863.1423 -1863.1423 Loop time of 12.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 6.712 ns/day, 3.575 hours/ns, 77.691 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.634 | 12.634 | 12.634 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072461 | 0.072461 | 0.072461 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15315 | 0.15315 | 0.15315 | 0.0 | 1.19 Other | | 0.01164 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.091688783036, Press = -2.06982413372512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13478.067 -13478.067 -13549.542 -13549.542 276.61646 276.61646 31390.012 31390.012 -1863.1423 -1863.1423 42000 -13479.437 -13479.437 -13548.628 -13548.628 267.77401 267.77401 31399.2 31399.2 -2715.9318 -2715.9318 Loop time of 12.8291 on 1 procs for 1000 steps with 2000 atoms Performance: 6.735 ns/day, 3.564 hours/ns, 77.948 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.531 | 12.531 | 12.531 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032397 | 0.032397 | 0.032397 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25408 | 0.25408 | 0.25408 | 0.0 | 1.98 Other | | 0.01189 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276872 ave 276872 max 276872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276872 Ave neighs/atom = 138.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.076372398053, Press = -2.17508983410668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13479.437 -13479.437 -13548.628 -13548.628 267.77401 267.77401 31399.2 31399.2 -2715.9318 -2715.9318 43000 -13478.253 -13478.253 -13550.16 -13550.16 278.28627 278.28627 31387.364 31387.364 -1748.3528 -1748.3528 Loop time of 13.0797 on 1 procs for 1000 steps with 2000 atoms Performance: 6.606 ns/day, 3.633 hours/ns, 76.454 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.788 | 12.788 | 12.788 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 1.58 Other | | 0.03186 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.026131192698, Press = -1.58459111470418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13478.253 -13478.253 -13550.16 -13550.16 278.28627 278.28627 31387.364 31387.364 -1748.3528 -1748.3528 44000 -13477.451 -13477.451 -13548.85 -13548.85 276.3192 276.3192 31374.02 31374.02 -461.67437 -461.67437 Loop time of 10.8249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.982 ns/day, 3.007 hours/ns, 92.380 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072434 | 0.072434 | 0.072434 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.98 Other | | 0.0116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276726 ave 276726 max 276726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276726 Ave neighs/atom = 138.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.048523749662, Press = -1.32622061467717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13477.451 -13477.451 -13548.85 -13548.85 276.3192 276.3192 31374.02 31374.02 -461.67437 -461.67437 45000 -13476.057 -13476.057 -13544.989 -13544.989 266.77333 266.77333 31370.415 31370.415 -41.422898 -41.422898 Loop time of 11.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 7.810 ns/day, 3.073 hours/ns, 90.393 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.811 | 10.811 | 10.811 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072676 | 0.072676 | 0.072676 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16668 | 0.16668 | 0.16668 | 0.0 | 1.51 Other | | 0.01191 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276924 ave 276924 max 276924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276924 Ave neighs/atom = 138.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.050925899935, Press = -1.13002025560343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13476.057 -13476.057 -13544.989 -13544.989 266.77333 266.77333 31370.415 31370.415 -41.422898 -41.422898 46000 -13481 -13481 -13550.015 -13550.015 267.09448 267.09448 31363.339 31363.339 96.141503 96.141503 Loop time of 12.2181 on 1 procs for 1000 steps with 2000 atoms Performance: 7.071 ns/day, 3.394 hours/ns, 81.846 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.907 | 11.907 | 11.907 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22697 | 0.22697 | 0.22697 | 0.0 | 1.86 Other | | 0.05187 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277402 ave 277402 max 277402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277402 Ave neighs/atom = 138.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036302967636, Press = -1.26762635456316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13481 -13481 -13550.015 -13550.015 267.09448 267.09448 31363.339 31363.339 96.141503 96.141503 47000 -13477.371 -13477.371 -13548.715 -13548.715 276.10884 276.10884 31374.673 31374.673 -442.40624 -442.40624 Loop time of 11.4 on 1 procs for 1000 steps with 2000 atoms Performance: 7.579 ns/day, 3.167 hours/ns, 87.719 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.13 | 11.13 | 11.13 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052286 | 0.052286 | 0.052286 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20637 | 0.20637 | 0.20637 | 0.0 | 1.81 Other | | 0.01176 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.98091538226, Press = -1.29204675936966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13477.371 -13477.371 -13548.715 -13548.715 276.10884 276.10884 31374.673 31374.673 -442.40624 -442.40624 48000 -13480.867 -13480.867 -13550.553 -13550.553 269.689 269.689 31368.821 31368.821 -234.31807 -234.31807 Loop time of 11.1519 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.671 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.842 | 10.842 | 10.842 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10234 | 0.10234 | 0.10234 | 0.0 | 0.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19586 | 0.19586 | 0.19586 | 0.0 | 1.76 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277042 ave 277042 max 277042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277042 Ave neighs/atom = 138.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.948685773853, Press = -1.25956123393296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13480.867 -13480.867 -13550.553 -13550.553 269.689 269.689 31368.821 31368.821 -234.31807 -234.31807 49000 -13477.642 -13477.642 -13546.292 -13546.292 265.68041 265.68041 31368.191 31368.191 89.08427 89.08427 Loop time of 11.6105 on 1 procs for 1000 steps with 2000 atoms Performance: 7.442 ns/day, 3.225 hours/ns, 86.129 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.439 | 11.439 | 11.439 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03273 | 0.03273 | 0.03273 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12674 | 0.12674 | 0.12674 | 0.0 | 1.09 Other | | 0.01177 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276988 ave 276988 max 276988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276988 Ave neighs/atom = 138.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954608792244, Press = -1.53413173002545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13477.642 -13477.642 -13546.292 -13546.292 265.68041 265.68041 31368.191 31368.191 89.08427 89.08427 50000 -13478.473 -13478.473 -13548.212 -13548.212 269.89812 269.89812 31366.374 31366.374 17.659601 17.659601 Loop time of 11.1229 on 1 procs for 1000 steps with 2000 atoms Performance: 7.768 ns/day, 3.090 hours/ns, 89.905 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13228 | 0.13228 | 0.13228 | 0.0 | 1.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22655 | 0.22655 | 0.22655 | 0.0 | 2.04 Other | | 0.01163 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277414 ave 277414 max 277414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277414 Ave neighs/atom = 138.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.965177256866, Press = -1.35102690129686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13478.473 -13478.473 -13548.212 -13548.212 269.89812 269.89812 31366.374 31366.374 17.659601 17.659601 51000 -13480.092 -13480.092 -13550.141 -13550.141 271.09701 271.09701 31369.75 31369.75 -441.86579 -441.86579 Loop time of 11.1571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.744 ns/day, 3.099 hours/ns, 89.629 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051942 | 0.051942 | 0.051942 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14674 | 0.14674 | 0.14674 | 0.0 | 1.32 Other | | 0.0118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277362 ave 277362 max 277362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277362 Ave neighs/atom = 138.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.998993267032, Press = -1.36975925906935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13480.092 -13480.092 -13550.141 -13550.141 271.09701 271.09701 31369.75 31369.75 -441.86579 -441.86579 52000 -13477.299 -13477.299 -13547.624 -13547.624 272.16579 272.16579 31380.605 31380.605 -1158.1695 -1158.1695 Loop time of 9.74733 on 1 procs for 1000 steps with 2000 atoms Performance: 8.864 ns/day, 2.708 hours/ns, 102.592 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5274 | 9.5274 | 9.5274 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06194 | 0.06194 | 0.06194 | 0.0 | 0.64 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14627 | 0.14627 | 0.14627 | 0.0 | 1.50 Other | | 0.01171 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277184 ave 277184 max 277184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277184 Ave neighs/atom = 138.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.981290493949, Press = -1.68111256242504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13477.299 -13477.299 -13547.624 -13547.624 272.16579 272.16579 31380.605 31380.605 -1158.1695 -1158.1695 53000 -13476.248 -13476.248 -13546.198 -13546.198 270.71318 270.71318 31380.013 31380.013 -831.34005 -831.34005 Loop time of 9.16624 on 1 procs for 1000 steps with 2000 atoms Performance: 9.426 ns/day, 2.546 hours/ns, 109.096 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0164 | 9.0164 | 9.0164 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086324 | 0.086324 | 0.086324 | 0.0 | 0.94 Other | | 0.03162 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277188 ave 277188 max 277188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277188 Ave neighs/atom = 138.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.009043090126, Press = -1.99897615742115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13476.248 -13476.248 -13546.198 -13546.198 270.71318 270.71318 31380.013 31380.013 -831.34005 -831.34005 54000 -13478.806 -13478.806 -13548.279 -13548.279 268.86741 268.86741 31388.148 31388.148 -1617.5091 -1617.5091 Loop time of 9.32967 on 1 procs for 1000 steps with 2000 atoms Performance: 9.261 ns/day, 2.592 hours/ns, 107.185 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0391 | 9.0391 | 9.0391 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071952 | 0.071952 | 0.071952 | 0.0 | 0.77 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 2.22 Other | | 0.01191 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05439610437, Press = -1.68684667765818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13478.806 -13478.806 -13548.279 -13548.279 268.86741 268.86741 31388.148 31388.148 -1617.5091 -1617.5091 55000 -13479.42 -13479.42 -13549.146 -13549.146 269.84543 269.84543 31389.451 31389.451 -2007.291 -2007.291 Loop time of 9.87872 on 1 procs for 1000 steps with 2000 atoms Performance: 8.746 ns/day, 2.744 hours/ns, 101.228 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.639 | 9.639 | 9.639 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071927 | 0.071927 | 0.071927 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 1.38 Other | | 0.03183 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277026 ave 277026 max 277026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277026 Ave neighs/atom = 138.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095106066097, Press = -1.44657047428425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13479.42 -13479.42 -13549.146 -13549.146 269.84543 269.84543 31389.451 31389.451 -2007.291 -2007.291 56000 -13476.336 -13476.336 -13547.302 -13547.302 274.64568 274.64568 31390.934 31390.934 -1938.6575 -1938.6575 Loop time of 8.86229 on 1 procs for 1000 steps with 2000 atoms Performance: 9.749 ns/day, 2.462 hours/ns, 112.838 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6824 | 8.6824 | 8.6824 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041789 | 0.041789 | 0.041789 | 0.0 | 0.47 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.10634 | 0.10634 | 0.10634 | 0.0 | 1.20 Other | | 0.03167 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.144366950004, Press = -1.85404360262371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13476.336 -13476.336 -13547.302 -13547.302 274.64568 274.64568 31390.934 31390.934 -1938.6575 -1938.6575 57000 -13479.818 -13479.818 -13548.956 -13548.956 267.56951 267.56951 31399.698 31399.698 -2753.791 -2753.791 Loop time of 9.11044 on 1 procs for 1000 steps with 2000 atoms Performance: 9.484 ns/day, 2.531 hours/ns, 109.764 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9609 | 8.9609 | 8.9609 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031534 | 0.031534 | 0.031534 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.10645 | 0.10645 | 0.10645 | 0.0 | 1.17 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277226 ave 277226 max 277226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277226 Ave neighs/atom = 138.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.155729881694, Press = -2.24907171812343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13479.818 -13479.818 -13548.956 -13548.956 267.56951 267.56951 31399.698 31399.698 -2753.791 -2753.791 58000 -13477.7 -13477.7 -13549.033 -13549.033 276.06716 276.06716 31378.76 31378.76 -907.42318 -907.42318 Loop time of 9.44578 on 1 procs for 1000 steps with 2000 atoms Performance: 9.147 ns/day, 2.624 hours/ns, 105.867 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2359 | 9.2359 | 9.2359 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051878 | 0.051878 | 0.051878 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 1.55 Other | | 0.01147 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.14939099408, Press = -1.45107727423713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13477.7 -13477.7 -13549.033 -13549.033 276.06716 276.06716 31378.76 31378.76 -907.42318 -907.42318 59000 -13481.791 -13481.791 -13552.274 -13552.274 272.77578 272.77578 31374.927 31374.927 -1058.3198 -1058.3198 Loop time of 9.23369 on 1 procs for 1000 steps with 2000 atoms Performance: 9.357 ns/day, 2.565 hours/ns, 108.299 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9642 | 8.9642 | 8.9642 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071501 | 0.071501 | 0.071501 | 0.0 | 0.77 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 2.02 Other | | 0.01158 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277128 ave 277128 max 277128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277128 Ave neighs/atom = 138.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.093672520035, Press = -0.943060535584701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13481.791 -13481.791 -13552.274 -13552.274 272.77578 272.77578 31374.927 31374.927 -1058.3198 -1058.3198 60000 -13477.47 -13477.47 -13548.507 -13548.507 274.92001 274.92001 31377.5 31377.5 -927.80329 -927.80329 Loop time of 7.08193 on 1 procs for 1000 steps with 2000 atoms Performance: 12.200 ns/day, 1.967 hours/ns, 141.204 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9533 | 6.9533 | 6.9533 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031577 | 0.031577 | 0.031577 | 0.0 | 0.45 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.085664 | 0.085664 | 0.085664 | 0.0 | 1.21 Other | | 0.01139 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.066807186401, Press = -0.802049673054486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13477.47 -13477.47 -13548.507 -13548.507 274.92001 274.92001 31377.5 31377.5 -927.80329 -927.80329 61000 -13478.73 -13478.73 -13547.368 -13547.368 265.63674 265.63674 31386.603 31386.603 -1659.8874 -1659.8874 Loop time of 9.94651 on 1 procs for 1000 steps with 2000 atoms Performance: 8.686 ns/day, 2.763 hours/ns, 100.538 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7766 | 9.7766 | 9.7766 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031693 | 0.031693 | 0.031693 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10657 | 0.10657 | 0.10657 | 0.0 | 1.07 Other | | 0.0316 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277224 ave 277224 max 277224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277224 Ave neighs/atom = 138.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.070075226977, Press = -0.870326386496835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13478.73 -13478.73 -13547.368 -13547.368 265.63674 265.63674 31386.603 31386.603 -1659.8874 -1659.8874 62000 -13476.715 -13476.715 -13547.792 -13547.792 275.07527 275.07527 31408.572 31408.572 -3257.9855 -3257.9855 Loop time of 7.89047 on 1 procs for 1000 steps with 2000 atoms Performance: 10.950 ns/day, 2.192 hours/ns, 126.735 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6603 | 7.6603 | 7.6603 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091687 | 0.091687 | 0.091687 | 0.0 | 1.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 1.61 Other | | 0.01151 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.081265527501, Press = -1.01937766979776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13476.715 -13476.715 -13547.792 -13547.792 275.07527 275.07527 31408.572 31408.572 -3257.9855 -3257.9855 63000 -13477.331 -13477.331 -13547.967 -13547.967 273.37105 273.37105 31403.146 31403.146 -2935.4511 -2935.4511 Loop time of 6.99233 on 1 procs for 1000 steps with 2000 atoms Performance: 12.356 ns/day, 1.942 hours/ns, 143.014 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.841 | 6.841 | 6.841 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051918 | 0.051918 | 0.051918 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087726 | 0.087726 | 0.087726 | 0.0 | 1.25 Other | | 0.01169 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276806 ave 276806 max 276806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276806 Ave neighs/atom = 138.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.134661259982, Press = -0.969627487493519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13477.331 -13477.331 -13547.967 -13547.967 273.37105 273.37105 31403.146 31403.146 -2935.4511 -2935.4511 64000 -13478.289 -13478.289 -13549.025 -13549.025 273.75448 273.75448 31393.128 31393.128 -2188.8542 -2188.8542 Loop time of 9.23738 on 1 procs for 1000 steps with 2000 atoms Performance: 9.353 ns/day, 2.566 hours/ns, 108.256 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0436 | 9.0436 | 9.0436 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052345 | 0.052345 | 0.052345 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12942 | 0.12942 | 0.12942 | 0.0 | 1.40 Other | | 0.01197 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276890 ave 276890 max 276890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276890 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.160852044648, Press = -0.953812483485669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13478.289 -13478.289 -13549.025 -13549.025 273.75448 273.75448 31393.128 31393.128 -2188.8542 -2188.8542 65000 -13476.407 -13476.407 -13546.554 -13546.554 271.47525 271.47525 31378.97 31378.97 -752.96234 -752.96234 Loop time of 9.23606 on 1 procs for 1000 steps with 2000 atoms Performance: 9.355 ns/day, 2.566 hours/ns, 108.271 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0039 | 9.0039 | 9.0039 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072168 | 0.072168 | 0.072168 | 0.0 | 0.78 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 1.60 Other | | 0.01184 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276950 ave 276950 max 276950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276950 Ave neighs/atom = 138.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.200619068303, Press = -0.762631947138774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13476.407 -13476.407 -13546.554 -13546.554 271.47525 271.47525 31378.97 31378.97 -752.96234 -752.96234 66000 -13476.928 -13476.928 -13548.199 -13548.199 275.8281 275.8281 31376.645 31376.645 -751.73001 -751.73001 Loop time of 9.58888 on 1 procs for 1000 steps with 2000 atoms Performance: 9.010 ns/day, 2.664 hours/ns, 104.287 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4156 | 9.4156 | 9.4156 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052347 | 0.052347 | 0.052347 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10903 | 0.10903 | 0.10903 | 0.0 | 1.14 Other | | 0.01189 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277262 ave 277262 max 277262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277262 Ave neighs/atom = 138.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.216100055819, Press = -0.94431575069727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13476.928 -13476.928 -13548.199 -13548.199 275.8281 275.8281 31376.645 31376.645 -751.73001 -751.73001 67000 -13478.05 -13478.05 -13549.813 -13549.813 277.7285 277.7285 31374.176 31374.176 -609.38552 -609.38552 Loop time of 10.353 on 1 procs for 1000 steps with 2000 atoms Performance: 8.345 ns/day, 2.876 hours/ns, 96.591 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.03 | 10.03 | 10.03 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032365 | 0.032365 | 0.032365 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23873 | 0.23873 | 0.23873 | 0.0 | 2.31 Other | | 0.05182 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277188 ave 277188 max 277188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277188 Ave neighs/atom = 138.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.234693612392, Press = -0.701812884459316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13478.05 -13478.05 -13549.813 -13549.813 277.7285 277.7285 31374.176 31374.176 -609.38552 -609.38552 68000 -13477.918 -13477.918 -13547.405 -13547.405 268.9214 268.9214 31366.327 31366.327 180.53789 180.53789 Loop time of 9.21683 on 1 procs for 1000 steps with 2000 atoms Performance: 9.374 ns/day, 2.560 hours/ns, 108.497 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.064 | 9.064 | 9.064 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032565 | 0.032565 | 0.032565 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 1.18 Other | | 0.01179 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277244 ave 277244 max 277244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277244 Ave neighs/atom = 138.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.218921131379, Press = -0.802571540348014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13477.918 -13477.918 -13547.405 -13547.405 268.9214 268.9214 31366.327 31366.327 180.53789 180.53789 69000 -13481.964 -13481.964 -13549.953 -13549.953 263.12422 263.12422 31366.475 31366.475 -180.83454 -180.83454 Loop time of 10.7987 on 1 procs for 1000 steps with 2000 atoms Performance: 8.001 ns/day, 3.000 hours/ns, 92.604 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072484 | 0.072484 | 0.072484 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 1.56 Other | | 0.03178 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277314 ave 277314 max 277314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277314 Ave neighs/atom = 138.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.198804743065, Press = -0.690683162433361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13481.964 -13481.964 -13549.953 -13549.953 263.12422 263.12422 31366.475 31366.475 -180.83454 -180.83454 70000 -13476.802 -13476.802 -13546.341 -13546.341 269.12129 269.12129 31376.43 31376.43 -645.3688 -645.3688 Loop time of 9.65895 on 1 procs for 1000 steps with 2000 atoms Performance: 8.945 ns/day, 2.683 hours/ns, 103.531 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3654 | 9.3654 | 9.3654 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052617 | 0.052617 | 0.052617 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 2.16 Other | | 0.03188 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277060 ave 277060 max 277060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277060 Ave neighs/atom = 138.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.165995238982, Press = -0.735931839764341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13476.802 -13476.802 -13546.341 -13546.341 269.12129 269.12129 31376.43 31376.43 -645.3688 -645.3688 71000 -13479.293 -13479.293 -13548.548 -13548.548 268.02234 268.02234 31384.052 31384.052 -1367.657 -1367.657 Loop time of 9.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 8.757 ns/day, 2.741 hours/ns, 101.352 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.596 | 9.596 | 9.596 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092797 | 0.092797 | 0.092797 | 0.0 | 0.94 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16595 | 0.16595 | 0.16595 | 0.0 | 1.68 Other | | 0.01182 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277300 ave 277300 max 277300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277300 Ave neighs/atom = 138.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.154829138088, Press = -1.06407840578876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13479.293 -13479.293 -13548.548 -13548.548 268.02234 268.02234 31384.052 31384.052 -1367.657 -1367.657 72000 -13473.956 -13473.956 -13546.085 -13546.085 279.14409 279.14409 31392.927 31392.927 -1869.1439 -1869.1439 Loop time of 8.1835 on 1 procs for 1000 steps with 2000 atoms Performance: 10.558 ns/day, 2.273 hours/ns, 122.197 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0508 | 8.0508 | 8.0508 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032295 | 0.032295 | 0.032295 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08874 | 0.08874 | 0.08874 | 0.0 | 1.08 Other | | 0.01164 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277116 ave 277116 max 277116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277116 Ave neighs/atom = 138.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.179340831425, Press = -0.864694154890223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13473.956 -13473.956 -13546.085 -13546.085 279.14409 279.14409 31392.927 31392.927 -1869.1439 -1869.1439 73000 -13479.711 -13479.711 -13549.086 -13549.086 268.48819 268.48819 31397.887 31397.887 -2647.52 -2647.52 Loop time of 8.88415 on 1 procs for 1000 steps with 2000 atoms Performance: 9.725 ns/day, 2.468 hours/ns, 112.560 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7072 | 8.7072 | 8.7072 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053198 | 0.053198 | 0.053198 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11195 | 0.11195 | 0.11195 | 0.0 | 1.26 Other | | 0.01178 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277258 ave 277258 max 277258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277258 Ave neighs/atom = 138.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.194225494146, Press = -0.69894262010409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13479.711 -13479.711 -13549.086 -13549.086 268.48819 268.48819 31397.887 31397.887 -2647.52 -2647.52 74000 -13475.382 -13475.382 -13548.448 -13548.448 282.77247 282.77247 31420.811 31420.811 -4306.3268 -4306.3268 Loop time of 7.78633 on 1 procs for 1000 steps with 2000 atoms Performance: 11.096 ns/day, 2.163 hours/ns, 128.430 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5547 | 7.5547 | 7.5547 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091988 | 0.091988 | 0.091988 | 0.0 | 1.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.64 Other | | 0.01162 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276712 ave 276712 max 276712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276712 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.215200543968, Press = -0.504440783429383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13475.382 -13475.382 -13548.448 -13548.448 282.77247 282.77247 31420.811 31420.811 -4306.3268 -4306.3268 75000 -13478.843 -13478.843 -13549.383 -13549.383 272.99613 272.99613 31387.778 31387.778 -1820.3138 -1820.3138 Loop time of 8.8795 on 1 procs for 1000 steps with 2000 atoms Performance: 9.730 ns/day, 2.467 hours/ns, 112.619 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6459 | 8.6459 | 8.6459 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032174 | 0.032174 | 0.032174 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18947 | 0.18947 | 0.18947 | 0.0 | 2.13 Other | | 0.01192 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276526 ave 276526 max 276526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276526 Ave neighs/atom = 138.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.228658977704, Press = -0.73549935268255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13478.843 -13478.843 -13549.383 -13549.383 272.99613 272.99613 31387.778 31387.778 -1820.3138 -1820.3138 76000 -13480.751 -13480.751 -13547.294 -13547.294 257.5285 257.5285 31373.767 31373.767 -491.21674 -491.21674 Loop time of 9.08361 on 1 procs for 1000 steps with 2000 atoms Performance: 9.512 ns/day, 2.523 hours/ns, 110.088 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8396 | 8.8396 | 8.8396 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 1.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 1.42 Other | | 0.01265 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276898 ave 276898 max 276898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276898 Ave neighs/atom = 138.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.239548832289, Press = -0.783574431501209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13480.751 -13480.751 -13547.294 -13547.294 257.5285 257.5285 31373.767 31373.767 -491.21674 -491.21674 77000 -13475.315 -13475.315 -13546.707 -13546.707 276.29222 276.29222 31371.046 31371.046 -120.1532 -120.1532 Loop time of 8.77836 on 1 procs for 1000 steps with 2000 atoms Performance: 9.842 ns/day, 2.438 hours/ns, 113.917 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6213 | 8.6213 | 8.6213 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052003 | 0.052003 | 0.052003 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.093251 | 0.093251 | 0.093251 | 0.0 | 1.06 Other | | 0.01173 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277302 ave 277302 max 277302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277302 Ave neighs/atom = 138.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.244415312825, Press = -0.697606196307129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13475.315 -13475.315 -13546.707 -13546.707 276.29222 276.29222 31371.046 31371.046 -120.1532 -120.1532 78000 -13478.111 -13478.111 -13549.691 -13549.691 277.02316 277.02316 31386.085 31386.085 -1519.1923 -1519.1923 Loop time of 10.4152 on 1 procs for 1000 steps with 2000 atoms Performance: 8.296 ns/day, 2.893 hours/ns, 96.014 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.163 | 10.163 | 10.163 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11181 | 0.11181 | 0.11181 | 0.0 | 1.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12889 | 0.12889 | 0.12889 | 0.0 | 1.24 Other | | 0.01185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277330 ave 277330 max 277330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277330 Ave neighs/atom = 138.665 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253009548722, Press = -0.7540664605465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13478.111 -13478.111 -13549.691 -13549.691 277.02316 277.02316 31386.085 31386.085 -1519.1923 -1519.1923 79000 -13480.786 -13480.786 -13549.433 -13549.433 265.67178 265.67178 31400.221 31400.221 -2750.2314 -2750.2314 Loop time of 9.57535 on 1 procs for 1000 steps with 2000 atoms Performance: 9.023 ns/day, 2.660 hours/ns, 104.435 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4224 | 9.4224 | 9.4224 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052516 | 0.052516 | 0.052516 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088674 | 0.088674 | 0.088674 | 0.0 | 0.93 Other | | 0.01171 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276896 ave 276896 max 276896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276896 Ave neighs/atom = 138.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.24516619837, Press = -0.854258153818639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13480.786 -13480.786 -13549.433 -13549.433 265.67178 265.67178 31400.221 31400.221 -2750.2314 -2750.2314 80000 -13476.445 -13476.445 -13548.259 -13548.259 277.92804 277.92804 31405.136 31405.136 -3069.4937 -3069.4937 Loop time of 8.4092 on 1 procs for 1000 steps with 2000 atoms Performance: 10.274 ns/day, 2.336 hours/ns, 118.917 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2365 | 8.2365 | 8.2365 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032034 | 0.032034 | 0.032034 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 1.53 Other | | 0.01184 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276742 ave 276742 max 276742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276742 Ave neighs/atom = 138.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.214438703334, Press = -0.927167979431392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13476.445 -13476.445 -13548.259 -13548.259 277.92804 277.92804 31405.136 31405.136 -3069.4937 -3069.4937 81000 -13478.971 -13478.971 -13549.425 -13549.425 272.66447 272.66447 31400.04 31400.04 -2589.9743 -2589.9743 Loop time of 10.0257 on 1 procs for 1000 steps with 2000 atoms Performance: 8.618 ns/day, 2.785 hours/ns, 99.744 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8019 | 9.8019 | 9.8019 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0323 | 0.0323 | 0.0323 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14951 | 0.14951 | 0.14951 | 0.0 | 1.49 Other | | 0.04192 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276654 ave 276654 max 276654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276654 Ave neighs/atom = 138.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.198089970189, Press = -0.821588270531145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13478.971 -13478.971 -13549.425 -13549.425 272.66447 272.66447 31400.04 31400.04 -2589.9743 -2589.9743 82000 -13475.489 -13475.489 -13546.344 -13546.344 274.21811 274.21811 31380.552 31380.552 -848.60208 -848.60208 Loop time of 9.01755 on 1 procs for 1000 steps with 2000 atoms Performance: 9.581 ns/day, 2.505 hours/ns, 110.895 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8441 | 8.8441 | 8.8441 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032167 | 0.032167 | 0.032167 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 1.43 Other | | 0.01203 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276820 ave 276820 max 276820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276820 Ave neighs/atom = 138.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.189043185868, Press = -0.637685674540497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13475.489 -13475.489 -13546.344 -13546.344 274.21811 274.21811 31380.552 31380.552 -848.60208 -848.60208 83000 -13479.735 -13479.735 -13550.833 -13550.833 275.1589 275.1589 31384.642 31384.642 -1708.7405 -1708.7405 Loop time of 10.5462 on 1 procs for 1000 steps with 2000 atoms Performance: 8.193 ns/day, 2.929 hours/ns, 94.821 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.244 | 10.244 | 10.244 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092616 | 0.092616 | 0.092616 | 0.0 | 0.88 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19746 | 0.19746 | 0.19746 | 0.0 | 1.87 Other | | 0.01176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277336 ave 277336 max 277336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277336 Ave neighs/atom = 138.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.188976325343, Press = -0.718334706679839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13479.735 -13479.735 -13550.833 -13550.833 275.1589 275.1589 31384.642 31384.642 -1708.7405 -1708.7405 84000 -13478.191 -13478.191 -13550.064 -13550.064 278.15759 278.15759 31387.228 31387.228 -1775.7966 -1775.7966 Loop time of 11.4957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.516 ns/day, 3.193 hours/ns, 86.989 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087363 | 0.087363 | 0.087363 | 0.0 | 0.76 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 1.60 Other | | 0.05063 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276856 ave 276856 max 276856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276856 Ave neighs/atom = 138.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.212908606378, Press = -0.702227219510763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13478.191 -13478.191 -13550.064 -13550.064 278.15759 278.15759 31387.228 31387.228 -1775.7966 -1775.7966 85000 -13479.079 -13479.079 -13549.258 -13549.258 271.60123 271.60123 31371.137 31371.137 -493.47976 -493.47976 Loop time of 11.7991 on 1 procs for 1000 steps with 2000 atoms Performance: 7.323 ns/day, 3.278 hours/ns, 84.752 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.579 | 11.579 | 11.579 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 0.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 1.41 Other | | 0.02182 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276696 ave 276696 max 276696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276696 Ave neighs/atom = 138.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.231822643948, Press = -0.940704880365458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13479.079 -13479.079 -13549.258 -13549.258 271.60123 271.60123 31371.137 31371.137 -493.47976 -493.47976 86000 -13478.55 -13478.55 -13548.791 -13548.791 271.84076 271.84076 31376.141 31376.141 -759.93375 -759.93375 Loop time of 11.8163 on 1 procs for 1000 steps with 2000 atoms Performance: 7.312 ns/day, 3.282 hours/ns, 84.629 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032193 | 0.032193 | 0.032193 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29705 | 0.29705 | 0.29705 | 0.0 | 2.51 Other | | 0.01186 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277366 ave 277366 max 277366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277366 Ave neighs/atom = 138.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.251170623578, Press = -1.07737107089907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13478.55 -13478.55 -13548.791 -13548.791 271.84076 271.84076 31376.141 31376.141 -759.93375 -759.93375 87000 -13475.227 -13475.227 -13547.579 -13547.579 280.01085 280.01085 31385.571 31385.571 -1276.6673 -1276.6673 Loop time of 11.2085 on 1 procs for 1000 steps with 2000 atoms Performance: 7.708 ns/day, 3.113 hours/ns, 89.218 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.976 | 10.976 | 10.976 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032642 | 0.032642 | 0.032642 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18814 | 0.18814 | 0.18814 | 0.0 | 1.68 Other | | 0.0121 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277436 ave 277436 max 277436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277436 Ave neighs/atom = 138.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.253784158879, Press = -1.38545395000391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13475.227 -13475.227 -13547.579 -13547.579 280.01085 280.01085 31385.571 31385.571 -1276.6673 -1276.6673 88000 -13478.116 -13478.116 -13549.428 -13549.428 275.98145 275.98145 31387.07 31387.07 -1549.2868 -1549.2868 Loop time of 10.7096 on 1 procs for 1000 steps with 2000 atoms Performance: 8.068 ns/day, 2.975 hours/ns, 93.374 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032349 | 0.032349 | 0.032349 | 0.0 | 0.30 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10664 | 0.10664 | 0.10664 | 0.0 | 1.00 Other | | 0.03181 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277172 ave 277172 max 277172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277172 Ave neighs/atom = 138.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.28374831498, Press = -1.25627404209538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13478.116 -13478.116 -13549.428 -13549.428 275.98145 275.98145 31387.07 31387.07 -1549.2868 -1549.2868 89000 -13476.382 -13476.382 -13546.801 -13546.801 272.52965 272.52965 31381.345 31381.345 -1003.4506 -1003.4506 Loop time of 13.3248 on 1 procs for 1000 steps with 2000 atoms Performance: 6.484 ns/day, 3.701 hours/ns, 75.048 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.053 | 13.053 | 13.053 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0527 | 0.0527 | 0.0527 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 1.40 Other | | 0.03211 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276764 ave 276764 max 276764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276764 Ave neighs/atom = 138.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.282442837729, Press = -1.01592454903224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13476.382 -13476.382 -13546.801 -13546.801 272.52965 272.52965 31381.345 31381.345 -1003.4506 -1003.4506 90000 -13480.933 -13480.933 -13550.659 -13550.659 269.84595 269.84595 31374.452 31374.452 -695.06884 -695.06884 Loop time of 13.9055 on 1 procs for 1000 steps with 2000 atoms Performance: 6.213 ns/day, 3.863 hours/ns, 71.914 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.544 | 13.544 | 13.544 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12376 | 0.12376 | 0.12376 | 0.0 | 0.89 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22609 | 0.22609 | 0.22609 | 0.0 | 1.63 Other | | 0.01174 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277268 ave 277268 max 277268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277268 Ave neighs/atom = 138.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.273905557737, Press = -0.817439124590265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13480.933 -13480.933 -13550.659 -13550.659 269.84595 269.84595 31374.452 31374.452 -695.06884 -695.06884 91000 -13477.451 -13477.451 -13548.94 -13548.94 276.67048 276.67048 31372.404 31372.404 -417.12704 -417.12704 Loop time of 14.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.984 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032717 | 0.032717 | 0.032717 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24545 | 0.24545 | 0.24545 | 0.0 | 1.74 Other | | 0.03169 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276782 ave 276782 max 276782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276782 Ave neighs/atom = 138.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.252410094182, Press = -0.611777412664749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13477.451 -13477.451 -13548.94 -13548.94 276.67048 276.67048 31372.404 31372.404 -417.12704 -417.12704 92000 -13478.62 -13478.62 -13548.607 -13548.607 270.85516 270.85516 31371.955 31371.955 -340.40903 -340.40903 Loop time of 14.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 6.168 ns/day, 3.891 hours/ns, 71.389 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.587 | 13.587 | 13.587 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2761 | 0.2761 | 0.2761 | 0.0 | 1.97 Other | | 0.03201 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277090 ave 277090 max 277090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277090 Ave neighs/atom = 138.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.238160262359, Press = -0.617119875833346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13478.62 -13478.62 -13548.607 -13548.607 270.85516 270.85516 31371.955 31371.955 -340.40903 -340.40903 93000 -13476.433 -13476.433 -13546.632 -13546.632 271.67912 271.67912 31372.497 31372.497 -209.24065 -209.24065 Loop time of 14.0795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.137 ns/day, 3.911 hours/ns, 71.025 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24607 | 0.24607 | 0.24607 | 0.0 | 1.75 Other | | 0.01191 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277358 ave 277358 max 277358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277358 Ave neighs/atom = 138.679 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.240494771455, Press = -0.59141119872409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13476.433 -13476.433 -13546.632 -13546.632 271.67912 271.67912 31372.497 31372.497 -209.24065 -209.24065 94000 -13478.049 -13478.049 -13548.119 -13548.119 271.1765 271.1765 31378.701 31378.701 -777.5915 -777.5915 Loop time of 14.1313 on 1 procs for 1000 steps with 2000 atoms Performance: 6.114 ns/day, 3.925 hours/ns, 70.765 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.819 | 13.819 | 13.819 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092372 | 0.092372 | 0.092372 | 0.0 | 0.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20835 | 0.20835 | 0.20835 | 0.0 | 1.47 Other | | 0.01177 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277374 ave 277374 max 277374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277374 Ave neighs/atom = 138.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31367.311445769 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0