# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999995827675*${_u_distance} variable latticeconst_converted equal 3.519999995827675*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999999582767 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000462055 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2078449095 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2078449095*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2078449095 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.208 43614.208 3964.1812 3964.1812 1000 -17459.988 -17459.988 -17632.073 -17632.073 332.91179 332.91179 44245.141 44245.141 127.14406 127.14406 Loop time of 49.2722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.754 ns/day, 13.687 hours/ns, 20.295 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.612 | 48.612 | 48.612 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092962 | 0.092962 | 0.092962 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52524 | 0.52524 | 0.52524 | 0.0 | 1.07 Other | | 0.04162 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17459.988 -17459.988 -17632.073 -17632.073 332.91179 332.91179 44245.141 44245.141 127.14406 127.14406 2000 -17475.679 -17475.679 -17635.931 -17635.931 310.01997 310.01997 44239.111 44239.111 -444.68312 -444.68312 Loop time of 49.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.218 | 49.218 | 49.218 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073012 | 0.073012 | 0.073012 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.38077 | 0.38077 | 0.38077 | 0.0 | 0.77 Other | | 0.06141 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892062 ave 892062 max 892062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892062 Ave neighs/atom = 223.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.679 -17475.679 -17635.931 -17635.931 310.01997 310.01997 44239.111 44239.111 -444.68312 -444.68312 3000 -17469.093 -17469.093 -17634.863 -17634.863 320.69479 320.69479 44235.065 44235.065 72.57119 72.57119 Loop time of 46.9464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.041 hours/ns, 21.301 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.29 | 46.29 | 46.29 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.24 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.46098 | 0.46098 | 0.46098 | 0.0 | 0.98 Other | | 0.0822 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892508 ave 892508 max 892508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892508 Ave neighs/atom = 223.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17469.093 -17469.093 -17634.863 -17634.863 320.69479 320.69479 44235.065 44235.065 72.57119 72.57119 4000 -17471.312 -17471.312 -17633.641 -17633.641 314.03524 314.03524 44240.303 44240.303 -118.54328 -118.54328 Loop time of 46.1258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.813 hours/ns, 21.680 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.44 | 45.44 | 45.44 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49079 | 0.49079 | 0.49079 | 0.0 | 1.06 Other | | 0.08156 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892272 ave 892272 max 892272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892272 Ave neighs/atom = 223.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.312 -17471.312 -17633.641 -17633.641 314.03524 314.03524 44240.303 44240.303 -118.54328 -118.54328 5000 -17472.025 -17472.025 -17638.428 -17638.428 321.91893 321.91893 44245.891 44245.891 -899.31822 -899.31822 Loop time of 46.1352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.815 hours/ns, 21.675 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.332 | 45.332 | 45.332 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21307 | 0.21307 | 0.21307 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54868 | 0.54868 | 0.54868 | 0.0 | 1.19 Other | | 0.04127 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892360 ave 892360 max 892360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892360 Ave neighs/atom = 223.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.430776706638, Press = 271.125553565444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17472.025 -17472.025 -17638.428 -17638.428 321.91893 321.91893 44245.891 44245.891 -899.31822 -899.31822 6000 -17468.691 -17468.691 -17630.959 -17630.959 313.91825 313.91825 44222.783 44222.783 910.07095 910.07095 Loop time of 44.3034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.950 ns/day, 12.306 hours/ns, 22.572 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.729 | 43.729 | 43.729 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40019 | 0.40019 | 0.40019 | 0.0 | 0.90 Other | | 0.06137 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892496 ave 892496 max 892496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892496 Ave neighs/atom = 223.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.615659177451, Press = 21.4851097039076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17468.691 -17468.691 -17630.959 -17630.959 313.91825 313.91825 44222.783 44222.783 910.07095 910.07095 7000 -17473.866 -17473.866 -17634.672 -17634.672 311.08921 311.08921 44209.307 44209.307 935.71606 935.71606 Loop time of 46.7422 on 1 procs for 1000 steps with 4000 atoms Performance: 1.848 ns/day, 12.984 hours/ns, 21.394 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.169 | 46.169 | 46.169 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41855 | 0.41855 | 0.41855 | 0.0 | 0.90 Other | | 0.02158 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892566 ave 892566 max 892566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892566 Ave neighs/atom = 223.142 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139024763343, Press = -19.1149040439147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17473.866 -17473.866 -17634.672 -17634.672 311.08921 311.08921 44209.307 44209.307 935.71606 935.71606 8000 -17471.298 -17471.298 -17631.471 -17631.471 309.86557 309.86557 44310.921 44310.921 -2658.4374 -2658.4374 Loop time of 45.2719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.576 hours/ns, 22.089 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.66 | 44.66 | 44.66 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33787 | 0.33787 | 0.33787 | 0.0 | 0.75 Other | | 0.1602 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892512 ave 892512 max 892512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892512 Ave neighs/atom = 223.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867543090483, Press = -12.8223690009436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17471.298 -17471.298 -17631.471 -17631.471 309.86557 309.86557 44310.921 44310.921 -2658.4374 -2658.4374 9000 -17474.392 -17474.392 -17633.644 -17633.644 308.08242 308.08242 44261.624 44261.624 -1032.1238 -1032.1238 Loop time of 45.7769 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.716 hours/ns, 21.845 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.257 | 45.257 | 45.257 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093326 | 0.093326 | 0.093326 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38522 | 0.38522 | 0.38522 | 0.0 | 0.84 Other | | 0.04127 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891554 ave 891554 max 891554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891554 Ave neighs/atom = 222.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399051973102, Press = 14.2060644567056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17474.392 -17474.392 -17633.644 -17633.644 308.08242 308.08242 44261.624 44261.624 -1032.1238 -1032.1238 10000 -17473.503 -17473.503 -17631.082 -17631.082 304.84632 304.84632 44212.466 44212.466 1230.8977 1230.8977 Loop time of 45.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.569 hours/ns, 22.100 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.788 | 44.788 | 44.788 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093147 | 0.093147 | 0.093147 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28524 | 0.28524 | 0.28524 | 0.0 | 0.63 Other | | 0.08141 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892276 ave 892276 max 892276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892276 Ave neighs/atom = 223.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795660384581, Press = 10.8817213421483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17473.503 -17473.503 -17631.082 -17631.082 304.84632 304.84632 44212.466 44212.466 1230.8977 1230.8977 11000 -17471.262 -17471.262 -17634.573 -17634.573 315.93577 315.93577 44211.565 44211.565 925.38102 925.38102 Loop time of 43.7365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.975 ns/day, 12.149 hours/ns, 22.864 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.263 | 43.263 | 43.263 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29938 | 0.29938 | 0.29938 | 0.0 | 0.68 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892420 ave 892420 max 892420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892420 Ave neighs/atom = 223.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.836491653487, Press = -0.568694716928628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17471.262 -17471.262 -17634.573 -17634.573 315.93577 315.93577 44211.565 44211.565 925.38102 925.38102 12000 -17475.643 -17475.643 -17632.337 -17632.337 303.13499 303.13499 44239.189 44239.189 -37.436652 -37.436652 Loop time of 43.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.092 hours/ns, 22.971 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.997 | 42.997 | 42.997 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.36174 | 0.36174 | 0.36174 | 0.0 | 0.83 Other | | 0.04134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892644 ave 892644 max 892644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892644 Ave neighs/atom = 223.161 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.555331772737, Press = -1.69328138239626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17475.643 -17475.643 -17632.337 -17632.337 303.13499 303.13499 44239.189 44239.189 -37.436652 -37.436652 13000 -17474.132 -17474.132 -17635.973 -17635.973 313.09312 313.09312 44244.088 44244.088 -547.86913 -547.86913 Loop time of 44.229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.286 hours/ns, 22.610 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.673 | 43.673 | 43.673 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11295 | 0.11295 | 0.11295 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40143 | 0.40143 | 0.40143 | 0.0 | 0.91 Other | | 0.04134 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892438 ave 892438 max 892438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892438 Ave neighs/atom = 223.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.607164174953, Press = 4.81455646674079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17474.132 -17474.132 -17635.973 -17635.973 313.09312 313.09312 44244.088 44244.088 -547.86913 -547.86913 14000 -17473.101 -17473.101 -17634.129 -17634.129 311.51942 311.51942 44181.116 44181.116 2156.566 2156.566 Loop time of 44.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.497 hours/ns, 22.228 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.427 | 44.427 | 44.427 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093109 | 0.093109 | 0.093109 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44713 | 0.44713 | 0.44713 | 0.0 | 0.99 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892546 ave 892546 max 892546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892546 Ave neighs/atom = 223.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.663211566633, Press = 5.9314731537444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17473.101 -17473.101 -17634.129 -17634.129 311.51942 311.51942 44181.116 44181.116 2156.566 2156.566 15000 -17468.492 -17468.492 -17632.526 -17632.526 317.33351 317.33351 44188.735 44188.735 2121.3007 2121.3007 Loop time of 44.9788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.494 hours/ns, 22.233 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.599 | 44.599 | 44.599 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073114 | 0.073114 | 0.073114 | 0.0 | 0.16 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.2651 | 0.2651 | 0.2651 | 0.0 | 0.59 Other | | 0.04136 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892930 ave 892930 max 892930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892930 Ave neighs/atom = 223.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.59792547526, Press = -1.86344350915172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17468.492 -17468.492 -17632.526 -17632.526 317.33351 317.33351 44188.735 44188.735 2121.3007 2121.3007 16000 -17465.204 -17465.204 -17629.595 -17629.595 318.0253 318.0253 44280.767 44280.767 -1207.934 -1207.934 Loop time of 43.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.913 | 42.913 | 42.913 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21519 | 0.21519 | 0.21519 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36519 | 0.36519 | 0.36519 | 0.0 | 0.84 Other | | 0.08135 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892818 ave 892818 max 892818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892818 Ave neighs/atom = 223.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.660240524484, Press = -3.06464936152671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17465.204 -17465.204 -17629.595 -17629.595 318.0253 318.0253 44280.767 44280.767 -1207.934 -1207.934 17000 -17472.358 -17472.358 -17632.527 -17632.527 309.85676 309.85676 44271.074 44271.074 -1210.2508 -1210.2508 Loop time of 41.5159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.087 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.006 | 41.006 | 41.006 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33522 | 0.33522 | 0.33522 | 0.0 | 0.81 Other | | 0.04209 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891992 ave 891992 max 891992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891992 Ave neighs/atom = 222.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849956674143, Press = 1.83630666571987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17472.358 -17472.358 -17632.527 -17632.527 309.85676 309.85676 44271.074 44271.074 -1210.2508 -1210.2508 18000 -17469.745 -17469.745 -17633.664 -17633.664 317.11416 317.11416 44237.542 44237.542 6.7818084 6.7818084 Loop time of 39.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.049 hours/ns, 25.141 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.266 | 39.266 | 39.266 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35464 | 0.35464 | 0.35464 | 0.0 | 0.89 Other | | 0.04126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892058 ave 892058 max 892058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892058 Ave neighs/atom = 223.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927687820919, Press = 2.78269350486947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17469.745 -17469.745 -17633.664 -17633.664 317.11416 317.11416 44237.542 44237.542 6.7818084 6.7818084 19000 -17476.587 -17476.587 -17634.82 -17634.82 306.11262 306.11262 44229.331 44229.331 42.273815 42.273815 Loop time of 39.6299 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.008 hours/ns, 25.233 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.106 | 39.106 | 39.106 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38936 | 0.38936 | 0.38936 | 0.0 | 0.98 Other | | 0.02135 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892388 ave 892388 max 892388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892388 Ave neighs/atom = 223.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.833498696172, Press = 1.22849322521364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17476.587 -17476.587 -17634.82 -17634.82 306.11262 306.11262 44229.331 44229.331 42.273815 42.273815 20000 -17469.925 -17469.925 -17633.26 -17633.26 315.98287 315.98287 44235.663 44235.663 113.06267 113.06267 Loop time of 39.7117 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.031 hours/ns, 25.181 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.192 | 39.192 | 39.192 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36499 | 0.36499 | 0.36499 | 0.0 | 0.92 Other | | 0.02145 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892426 ave 892426 max 892426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892426 Ave neighs/atom = 223.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852298071046, Press = 1.15979950281664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17469.925 -17469.925 -17633.26 -17633.26 315.98287 315.98287 44235.663 44235.663 113.06267 113.06267 21000 -17473.784 -17473.784 -17631.148 -17631.148 304.43018 304.43018 44229.943 44229.943 476.43599 476.43599 Loop time of 38.516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.699 hours/ns, 25.963 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.904 | 37.904 | 37.904 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39727 | 0.39727 | 0.39727 | 0.0 | 1.03 Other | | 0.08173 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892204 ave 892204 max 892204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892204 Ave neighs/atom = 223.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798517232078, Press = 0.906178020383465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17473.784 -17473.784 -17631.148 -17631.148 304.43018 304.43018 44229.943 44229.943 476.43599 476.43599 22000 -17475.069 -17475.069 -17636.793 -17636.793 312.86604 312.86604 44243.055 44243.055 -628.23898 -628.23898 Loop time of 37.555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.301 ns/day, 10.432 hours/ns, 26.628 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.985 | 36.985 | 36.985 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092551 | 0.092551 | 0.092551 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40668 | 0.40668 | 0.40668 | 0.0 | 1.08 Other | | 0.07083 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892500 ave 892500 max 892500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892500 Ave neighs/atom = 223.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808995866124, Press = -1.33513409264873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17475.069 -17475.069 -17636.793 -17636.793 312.86604 312.86604 44243.055 44243.055 -628.23898 -628.23898 23000 -17470.711 -17470.711 -17633.746 -17633.746 315.40257 315.40257 44272.041 44272.041 -1380.9016 -1380.9016 Loop time of 40.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.157 ns/day, 11.125 hours/ns, 24.968 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.572 | 39.572 | 39.572 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074674 | 0.074674 | 0.074674 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36277 | 0.36277 | 0.36277 | 0.0 | 0.91 Other | | 0.04129 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892434 ave 892434 max 892434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892434 Ave neighs/atom = 223.108 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.716175692616, Press = 0.251686438330938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17470.711 -17470.711 -17633.746 -17633.746 315.40257 315.40257 44272.041 44272.041 -1380.9016 -1380.9016 24000 -17474.863 -17474.863 -17632.355 -17632.355 304.67891 304.67891 44226.941 44226.941 478.65644 478.65644 Loop time of 44.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.929 ns/day, 12.439 hours/ns, 22.331 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.182 | 44.182 | 44.182 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14286 | 0.14286 | 0.14286 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31483 | 0.31483 | 0.31483 | 0.0 | 0.70 Other | | 0.1417 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892036 ave 892036 max 892036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892036 Ave neighs/atom = 223.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708176678506, Press = 3.79654134361196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17474.863 -17474.863 -17632.355 -17632.355 304.67891 304.67891 44226.941 44226.941 478.65644 478.65644 25000 -17470.473 -17470.473 -17633.873 -17633.873 316.10802 316.10802 44181.741 44181.741 2220.5603 2220.5603 Loop time of 44.6496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.403 hours/ns, 22.397 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.26 | 44.26 | 44.26 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053025 | 0.053025 | 0.053025 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29516 | 0.29516 | 0.29516 | 0.0 | 0.66 Other | | 0.04127 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892596 ave 892596 max 892596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892596 Ave neighs/atom = 223.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740439069028, Press = 1.67169164884281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17470.473 -17470.473 -17633.873 -17633.873 316.10802 316.10802 44181.741 44181.741 2220.5603 2220.5603 26000 -17469.735 -17469.735 -17631.342 -17631.342 312.64027 312.64027 44204.585 44204.585 1521.4082 1521.4082 Loop time of 42.869 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.908 hours/ns, 23.327 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.148 | 42.148 | 42.148 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5461 | 0.5461 | 0.5461 | 0.0 | 1.27 Other | | 0.02155 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892822 ave 892822 max 892822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892822 Ave neighs/atom = 223.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70077132804, Press = -1.46814041584881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17469.735 -17469.735 -17631.342 -17631.342 312.64027 312.64027 44204.585 44204.585 1521.4082 1521.4082 27000 -17475.185 -17475.185 -17632.932 -17632.932 305.17185 305.17185 44236.058 44236.058 -6.5583903 -6.5583903 Loop time of 41.7449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.955 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.266 | 41.266 | 41.266 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073107 | 0.073107 | 0.073107 | 0.0 | 0.18 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36492 | 0.36492 | 0.36492 | 0.0 | 0.87 Other | | 0.0411 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892632 ave 892632 max 892632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892632 Ave neighs/atom = 223.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.659701591428, Press = -0.0723859375200703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17475.185 -17475.185 -17632.932 -17632.932 305.17185 305.17185 44236.058 44236.058 -6.5583903 -6.5583903 28000 -17470.826 -17470.826 -17632.86 -17632.86 313.46614 313.46614 44244.595 44244.595 -174.44026 -174.44026 Loop time of 43.3144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.032 hours/ns, 23.087 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.876 | 42.876 | 42.876 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27431 | 0.27431 | 0.27431 | 0.0 | 0.63 Other | | 0.05133 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892352 ave 892352 max 892352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892352 Ave neighs/atom = 223.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708829331162, Press = -0.424443240094246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17470.826 -17470.826 -17632.86 -17632.86 313.46614 313.46614 44244.595 44244.595 -174.44026 -174.44026 29000 -17473.035 -17473.035 -17635.281 -17635.281 313.87552 313.87552 44270.309 44270.309 -1576.6419 -1576.6419 Loop time of 41.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.128 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.777 | 40.777 | 40.777 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17282 | 0.17282 | 0.17282 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47451 | 0.47451 | 0.47451 | 0.0 | 1.14 Other | | 0.02122 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892208 ave 892208 max 892208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892208 Ave neighs/atom = 223.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762279215152, Press = -0.222405608098501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.035 -17473.035 -17635.281 -17635.281 313.87552 313.87552 44270.309 44270.309 -1576.6419 -1576.6419 30000 -17471.23 -17471.23 -17631.022 -17631.022 309.12932 309.12932 44281.053 44281.053 -1451.3585 -1451.3585 Loop time of 41.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.609 hours/ns, 23.928 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.196 | 41.196 | 41.196 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37215 | 0.37215 | 0.37215 | 0.0 | 0.89 Other | | 0.1014 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892138 ave 892138 max 892138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892138 Ave neighs/atom = 223.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787555395866, Press = 2.97369345499885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17471.23 -17471.23 -17631.022 -17631.022 309.12932 309.12932 44281.053 44281.053 -1451.3585 -1451.3585 31000 -17472.002 -17472.002 -17632.226 -17632.226 309.96242 309.96242 44194.401 44194.401 1849.6883 1849.6883 Loop time of 42.7777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.377 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.369 | 42.369 | 42.369 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24498 | 0.24498 | 0.24498 | 0.0 | 0.57 Other | | 0.04134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891898 ave 891898 max 891898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891898 Ave neighs/atom = 222.975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764504716324, Press = 3.19189339891892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17472.002 -17472.002 -17632.226 -17632.226 309.96242 309.96242 44194.401 44194.401 1849.6883 1849.6883 32000 -17470.649 -17470.649 -17634.109 -17634.109 316.22571 316.22571 44213.657 44213.657 871.03706 871.03706 Loop time of 42.445 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.790 hours/ns, 23.560 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.828 | 41.828 | 41.828 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13244 | 0.13244 | 0.13244 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40347 | 0.40347 | 0.40347 | 0.0 | 0.95 Other | | 0.08145 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892570 ave 892570 max 892570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892570 Ave neighs/atom = 223.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.794932933459, Press = -0.0327663405364257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17470.649 -17470.649 -17634.109 -17634.109 316.22571 316.22571 44213.657 44213.657 871.03706 871.03706 33000 -17478.141 -17478.141 -17634.071 -17634.071 301.65692 301.65692 44237.933 44237.933 -236.97076 -236.97076 Loop time of 40.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 2.108 ns/day, 11.385 hours/ns, 24.399 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.514 | 40.514 | 40.514 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094427 | 0.094427 | 0.094427 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2818 | 0.2818 | 0.2818 | 0.0 | 0.69 Other | | 0.09411 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892716 ave 892716 max 892716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892716 Ave neighs/atom = 223.179 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.748919451282, Press = -0.784258990245556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17478.141 -17478.141 -17634.071 -17634.071 301.65692 301.65692 44237.933 44237.933 -236.97076 -236.97076 34000 -17468.873 -17468.873 -17631.446 -17631.446 314.51 314.51 44302.157 44302.157 -2249.3662 -2249.3662 Loop time of 43.6562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.127 hours/ns, 22.906 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.179 | 43.179 | 43.179 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13236 | 0.13236 | 0.13236 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 0.70 Other | | 0.0412 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892246 ave 892246 max 892246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892246 Ave neighs/atom = 223.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737527838103, Press = 0.463552646248199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17468.873 -17468.873 -17631.446 -17631.446 314.51 314.51 44302.157 44302.157 -2249.3662 -2249.3662 35000 -17473.368 -17473.368 -17634.301 -17634.301 311.3367 311.3367 44237.377 44237.377 -93.260485 -93.260485 Loop time of 41.3364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.482 hours/ns, 24.192 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.737 | 40.737 | 40.737 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42458 | 0.42458 | 0.42458 | 0.0 | 1.03 Other | | 0.04125 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891490 ave 891490 max 891490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891490 Ave neighs/atom = 222.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.698138730749, Press = 2.79089782020142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17473.368 -17473.368 -17634.301 -17634.301 311.3367 311.3367 44237.377 44237.377 -93.260485 -93.260485 36000 -17470.199 -17470.199 -17632.08 -17632.08 313.17095 313.17095 44175.28 44175.28 2657.1794 2657.1794 Loop time of 39.9778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.105 hours/ns, 25.014 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.411 | 39.411 | 39.411 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41351 | 0.41351 | 0.41351 | 0.0 | 1.03 Other | | 0.04099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892292 ave 892292 max 892292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892292 Ave neighs/atom = 223.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685926069518, Press = 0.995903406708719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17470.199 -17470.199 -17632.08 -17632.08 313.17095 313.17095 44175.28 44175.28 2657.1794 2657.1794 37000 -17471.847 -17471.847 -17630.915 -17630.915 307.72832 307.72832 44201.001 44201.001 1700.7668 1700.7668 Loop time of 38.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.218 ns/day, 10.823 hours/ns, 25.666 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.511 | 38.511 | 38.511 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072799 | 0.072799 | 0.072799 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35775 | 0.35775 | 0.35775 | 0.0 | 0.92 Other | | 0.0214 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892928 ave 892928 max 892928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892928 Ave neighs/atom = 223.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647940594384, Press = -0.497351815317609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17471.847 -17471.847 -17630.915 -17630.915 307.72832 307.72832 44201.001 44201.001 1700.7668 1700.7668 38000 -17474.456 -17474.456 -17635.18 -17635.18 310.93161 310.93161 44243.764 44243.764 -504.48769 -504.48769 Loop time of 40.0068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.996 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.456 | 39.456 | 39.456 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38583 | 0.38583 | 0.38583 | 0.0 | 0.96 Other | | 0.04156 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892886 ave 892886 max 892886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892886 Ave neighs/atom = 223.221 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.660810676961, Press = -0.102463857747958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17474.456 -17474.456 -17635.18 -17635.18 310.93161 310.93161 44243.764 44243.764 -504.48769 -504.48769 39000 -17471.596 -17471.596 -17633.888 -17633.888 313.96483 313.96483 44261.683 44261.683 -1008.7562 -1008.7562 Loop time of 37.506 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.662 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.073 | 37.073 | 37.073 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093713 | 0.093713 | 0.093713 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.31795 | 0.31795 | 0.31795 | 0.0 | 0.85 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892374 ave 892374 max 892374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892374 Ave neighs/atom = 223.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.721689999734, Press = 1.0709572483031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17471.596 -17471.596 -17633.888 -17633.888 313.96483 313.96483 44261.683 44261.683 -1008.7562 -1008.7562 40000 -17472.83 -17472.83 -17632.604 -17632.604 309.09491 309.09491 44221.136 44221.136 673.59253 673.59253 Loop time of 36.2022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.056 hours/ns, 27.623 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.93 | 35.93 | 35.93 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066686 | 0.066686 | 0.066686 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.51 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892134 ave 892134 max 892134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892134 Ave neighs/atom = 223.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774709435954, Press = 2.12007627753449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17472.83 -17472.83 -17632.604 -17632.604 309.09491 309.09491 44221.136 44221.136 673.59253 673.59253 41000 -17472.285 -17472.285 -17633.893 -17633.893 312.6409 312.6409 44126.935 44126.935 4347.2883 4347.2883 Loop time of 36.2872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.381 ns/day, 10.080 hours/ns, 27.558 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.929 | 35.929 | 35.929 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052256 | 0.052256 | 0.052256 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28426 | 0.28426 | 0.28426 | 0.0 | 0.78 Other | | 0.02115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892484 ave 892484 max 892484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892484 Ave neighs/atom = 223.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834608638955, Press = 0.570957119638981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17472.285 -17472.285 -17633.893 -17633.893 312.6409 312.6409 44126.935 44126.935 4347.2883 4347.2883 42000 -17469.368 -17469.368 -17632.259 -17632.259 315.1238 315.1238 44225.739 44225.739 690.23764 690.23764 Loop time of 36.2773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.382 ns/day, 10.077 hours/ns, 27.565 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.959 | 35.959 | 35.959 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052356 | 0.052356 | 0.052356 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24482 | 0.24482 | 0.24482 | 0.0 | 0.67 Other | | 0.02124 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893428 ave 893428 max 893428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893428 Ave neighs/atom = 223.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832203486874, Press = -1.1871205770521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17469.368 -17469.368 -17632.259 -17632.259 315.1238 315.1238 44225.739 44225.739 690.23764 690.23764 43000 -17474.932 -17474.932 -17635.651 -17635.651 310.92226 310.92226 44263.18 44263.18 -1336.2977 -1336.2977 Loop time of 36.522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.145 hours/ns, 27.381 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.071 | 36.071 | 36.071 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28586 | 0.28586 | 0.28586 | 0.0 | 0.78 Other | | 0.04297 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892388 ave 892388 max 892388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892388 Ave neighs/atom = 223.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796580713836, Press = -0.0606822165452333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17474.932 -17474.932 -17635.651 -17635.651 310.92226 310.92226 44263.18 44263.18 -1336.2977 -1336.2977 44000 -17467.868 -17467.868 -17632.587 -17632.587 318.66031 318.66031 44279.862 44279.862 -1535.3245 -1535.3245 Loop time of 36.7311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.225 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.23 | 36.23 | 36.23 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34636 | 0.34636 | 0.34636 | 0.0 | 0.94 Other | | 0.0414 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892114 ave 892114 max 892114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892114 Ave neighs/atom = 223.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.79449518273, Press = 0.966674305688973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17467.868 -17467.868 -17632.587 -17632.587 318.66031 318.66031 44279.862 44279.862 -1535.3245 -1535.3245 45000 -17474.775 -17474.775 -17633.204 -17633.204 306.49171 306.49171 44209.072 44209.072 1043.1475 1043.1475 Loop time of 36.4249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.372 ns/day, 10.118 hours/ns, 27.454 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.907 | 35.907 | 35.907 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17254 | 0.17254 | 0.17254 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32389 | 0.32389 | 0.32389 | 0.0 | 0.89 Other | | 0.02118 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891768 ave 891768 max 891768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891768 Ave neighs/atom = 222.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.798169592028, Press = 1.4608108261462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17474.775 -17474.775 -17633.204 -17633.204 306.49171 306.49171 44209.072 44209.072 1043.1475 1043.1475 46000 -17471.326 -17471.326 -17633.171 -17633.171 313.09979 313.09979 44138.005 44138.005 3965.5677 3965.5677 Loop time of 36.6341 on 1 procs for 1000 steps with 4000 atoms Performance: 2.358 ns/day, 10.176 hours/ns, 27.297 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.232 | 36.232 | 36.232 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068751 | 0.068751 | 0.068751 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 0.76 Other | | 0.05477 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892570 ave 892570 max 892570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892570 Ave neighs/atom = 223.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759055625448, Press = 0.233709093370506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17471.326 -17471.326 -17633.171 -17633.171 313.09979 313.09979 44138.005 44138.005 3965.5677 3965.5677 47000 -17474.419 -17474.419 -17634.336 -17634.336 309.3698 309.3698 44224.738 44224.738 338.69622 338.69622 Loop time of 35.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.439 ns/day, 9.841 hours/ns, 28.227 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.859 | 34.859 | 34.859 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18665 | 0.18665 | 0.18665 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34058 | 0.34058 | 0.34058 | 0.0 | 0.96 Other | | 0.04132 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893234 ave 893234 max 893234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893234 Ave neighs/atom = 223.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752634909553, Press = -1.21270684191744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17474.419 -17474.419 -17634.336 -17634.336 309.3698 309.3698 44224.738 44224.738 338.69622 338.69622 48000 -17470.4 -17470.4 -17635.328 -17635.328 319.0647 319.0647 44267.181 44267.181 -1375.0205 -1375.0205 Loop time of 33.7732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.381 hours/ns, 29.609 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.362 | 33.362 | 33.362 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25795 | 0.25795 | 0.25795 | 0.0 | 0.76 Other | | 0.04126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892620 ave 892620 max 892620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892620 Ave neighs/atom = 223.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.735761609792, Press = 0.417406468806551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17470.4 -17470.4 -17635.328 -17635.328 319.0647 319.0647 44267.181 44267.181 -1375.0205 -1375.0205 49000 -17473.193 -17473.193 -17634.466 -17634.466 311.99307 311.99307 44237.375 44237.375 -143.95833 -143.95833 Loop time of 33.6517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.348 hours/ns, 29.716 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.243 | 33.243 | 33.243 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073619 | 0.073619 | 0.073619 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27378 | 0.27378 | 0.27378 | 0.0 | 0.81 Other | | 0.06126 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892288 ave 892288 max 892288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892288 Ave neighs/atom = 223.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.751526613558, Press = 1.09718777418343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17473.193 -17473.193 -17634.466 -17634.466 311.99307 311.99307 44237.375 44237.375 -143.95833 -143.95833 50000 -17467.782 -17467.782 -17632.091 -17632.091 317.86878 317.86878 44194.18 44194.18 1860.025 1860.025 Loop time of 32.3155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.674 ns/day, 8.977 hours/ns, 30.945 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.918 | 31.918 | 31.918 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072135 | 0.072135 | 0.072135 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30384 | 0.30384 | 0.30384 | 0.0 | 0.94 Other | | 0.02134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892374 ave 892374 max 892374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892374 Ave neighs/atom = 223.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786708033669, Press = 0.723953927322661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17467.782 -17467.782 -17632.091 -17632.091 317.86878 317.86878 44194.18 44194.18 1860.025 1860.025 51000 -17475.491 -17475.491 -17635.207 -17635.207 308.98048 308.98048 44188.8 44188.8 1671.874 1671.874 Loop time of 33.7482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.631 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17198 | 0.17198 | 0.17198 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 0.72 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892746 ave 892746 max 892746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892746 Ave neighs/atom = 223.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795418273704, Press = -0.997820796515048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17475.491 -17475.491 -17635.207 -17635.207 308.98048 308.98048 44188.8 44188.8 1671.874 1671.874 52000 -17474.371 -17474.371 -17631.551 -17631.551 304.07525 304.07525 44296.07 44296.07 -2271.7704 -2271.7704 Loop time of 33.9249 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.424 hours/ns, 29.477 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.527 | 33.527 | 33.527 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14274 | 0.14274 | 0.14274 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23437 | 0.23437 | 0.23437 | 0.0 | 0.69 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893190 ave 893190 max 893190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893190 Ave neighs/atom = 223.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.748276981088, Press = -0.798071372060098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17474.371 -17474.371 -17631.551 -17631.551 304.07525 304.07525 44296.07 44296.07 -2271.7704 -2271.7704 53000 -17470.419 -17470.419 -17632.898 -17632.898 314.32704 314.32704 44256.469 44256.469 -675.81524 -675.81524 Loop time of 35.1922 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.776 hours/ns, 28.415 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.635 | 34.635 | 34.635 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15236 | 0.15236 | 0.15236 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38377 | 0.38377 | 0.38377 | 0.0 | 1.09 Other | | 0.0213 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891724 ave 891724 max 891724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891724 Ave neighs/atom = 222.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.744414407502, Press = 0.61067798500199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17470.419 -17470.419 -17632.898 -17632.898 314.32704 314.32704 44256.469 44256.469 -675.81524 -675.81524 54000 -17477.73 -17477.73 -17636.576 -17636.576 307.29863 307.29863 44220.067 44220.067 231.70561 231.70561 Loop time of 33.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.837 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.037 | 33.037 | 33.037 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32427 | 0.32427 | 0.32427 | 0.0 | 0.97 Other | | 0.04132 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892212 ave 892212 max 892212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892212 Ave neighs/atom = 223.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.725937731859, Press = 0.573152337643621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17477.73 -17477.73 -17636.576 -17636.576 307.29863 307.29863 44220.067 44220.067 231.70561 231.70561 55000 -17471.231 -17471.231 -17632.095 -17632.095 311.20153 311.20153 44240.778 44240.778 1.7730315 1.7730315 Loop time of 35.8259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.952 hours/ns, 27.913 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.387 | 35.387 | 35.387 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053164 | 0.053164 | 0.053164 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.02 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892752 ave 892752 max 892752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892752 Ave neighs/atom = 223.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.713735998338, Press = 0.193520605915165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17471.231 -17471.231 -17632.095 -17632.095 311.20153 311.20153 44240.778 44240.778 1.7730315 1.7730315 56000 -17471.761 -17471.761 -17635.519 -17635.519 316.79988 316.79988 44252.923 44252.923 -836.19637 -836.19637 Loop time of 34.5296 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.961 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.204 | 34.204 | 34.204 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068306 | 0.068306 | 0.068306 | 0.0 | 0.20 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.23565 | 0.23565 | 0.23565 | 0.0 | 0.68 Other | | 0.02135 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892328 ave 892328 max 892328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892328 Ave neighs/atom = 223.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.721450702331, Press = 0.375356062124062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17471.761 -17471.761 -17635.519 -17635.519 316.79988 316.79988 44252.923 44252.923 -836.19637 -836.19637 57000 -17469.293 -17469.293 -17631.432 -17631.432 313.66738 313.66738 44234.572 44234.572 406.9953 406.9953 Loop time of 35.8625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.884 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.384 | 35.384 | 35.384 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072883 | 0.072883 | 0.072883 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38433 | 0.38433 | 0.38433 | 0.0 | 1.07 Other | | 0.02124 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892528 ave 892528 max 892528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892528 Ave neighs/atom = 223.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718896191913, Press = 0.677418041761106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17469.293 -17469.293 -17631.432 -17631.432 313.66738 313.66738 44234.572 44234.572 406.9953 406.9953 58000 -17476.333 -17476.333 -17635.374 -17635.374 307.67616 307.67616 44209.985 44209.985 762.57786 762.57786 Loop time of 34.738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.649 hours/ns, 28.787 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.231 | 34.231 | 34.231 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33395 | 0.33395 | 0.33395 | 0.0 | 0.96 Other | | 0.02122 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892128 ave 892128 max 892128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892128 Ave neighs/atom = 223.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728128934285, Press = 0.599748436886661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17476.333 -17476.333 -17635.374 -17635.374 307.67616 307.67616 44209.985 44209.985 762.57786 762.57786 59000 -17467.855 -17467.855 -17630.62 -17630.62 314.87968 314.87968 44223.148 44223.148 954.22704 954.22704 Loop time of 30.6022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.501 hours/ns, 32.677 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.244 | 30.244 | 30.244 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072374 | 0.072374 | 0.072374 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26451 | 0.26451 | 0.26451 | 0.0 | 0.86 Other | | 0.0211 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892420 ave 892420 max 892420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892420 Ave neighs/atom = 223.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718713469346, Press = 0.00303562530841532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17467.855 -17467.855 -17630.62 -17630.62 314.87968 314.87968 44223.148 44223.148 954.22704 954.22704 60000 -17473.932 -17473.932 -17635.84 -17635.84 313.22149 313.22149 44242.064 44242.064 -444.22272 -444.22272 Loop time of 31.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.204 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.714 | 30.714 | 30.714 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071874 | 0.071874 | 0.071874 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24474 | 0.24474 | 0.24474 | 0.0 | 0.79 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892550 ave 892550 max 892550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892550 Ave neighs/atom = 223.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749721209928, Press = -0.494495726792501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17473.932 -17473.932 -17635.84 -17635.84 313.22149 313.22149 44242.064 44242.064 -444.22272 -444.22272 61000 -17467.371 -17467.371 -17630.926 -17630.926 316.40967 316.40967 44289.704 44289.704 -1696.4307 -1696.4307 Loop time of 32.1932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.684 ns/day, 8.943 hours/ns, 31.062 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.716 | 31.716 | 31.716 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11199 | 0.11199 | 0.11199 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30387 | 0.30387 | 0.30387 | 0.0 | 0.94 Other | | 0.06122 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892292 ave 892292 max 892292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892292 Ave neighs/atom = 223.073 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.778984170275, Press = -0.18074476733497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17467.371 -17467.371 -17630.926 -17630.926 316.40967 316.40967 44289.704 44289.704 -1696.4307 -1696.4307 62000 -17473.12 -17473.12 -17635.947 -17635.947 315.00017 315.00017 44259.789 44259.789 -1210.026 -1210.026 Loop time of 31.8653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.851 hours/ns, 31.382 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.538 | 31.538 | 31.538 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062021 | 0.062021 | 0.062021 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22423 | 0.22423 | 0.22423 | 0.0 | 0.70 Other | | 0.04103 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891862 ave 891862 max 891862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891862 Ave neighs/atom = 222.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.78556784032, Press = 0.84746343833809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17473.12 -17473.12 -17635.947 -17635.947 315.00017 315.00017 44259.789 44259.789 -1210.026 -1210.026 63000 -17471.566 -17471.566 -17634.29 -17634.29 314.80028 314.80028 44190.178 44190.178 1808.2258 1808.2258 Loop time of 33.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.545 ns/day, 9.431 hours/ns, 29.455 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.557 | 33.557 | 33.557 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095127 | 0.095127 | 0.095127 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26697 | 0.26697 | 0.26697 | 0.0 | 0.79 Other | | 0.03115 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892264 ave 892264 max 892264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892264 Ave neighs/atom = 223.066 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.796419939071, Press = 1.43926439890928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17471.566 -17471.566 -17634.29 -17634.29 314.80028 314.80028 44190.178 44190.178 1808.2258 1808.2258 64000 -17469.524 -17469.524 -17633.198 -17633.198 316.63764 316.63764 44160.152 44160.152 3122.9567 3122.9567 Loop time of 38.1075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.585 hours/ns, 26.242 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.469 | 37.469 | 37.469 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092642 | 0.092642 | 0.092642 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4848 | 0.4848 | 0.4848 | 0.0 | 1.27 Other | | 0.06153 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892926 ave 892926 max 892926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892926 Ave neighs/atom = 223.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.780399138855, Press = -0.455443403706029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17469.524 -17469.524 -17633.198 -17633.198 316.63764 316.63764 44160.152 44160.152 3122.9567 3122.9567 65000 -17478.269 -17478.269 -17636.701 -17636.701 306.49836 306.49836 44215.554 44215.554 338.41624 338.41624 Loop time of 35.5309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.432 ns/day, 9.870 hours/ns, 28.144 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.962 | 34.962 | 34.962 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12276 | 0.12276 | 0.12276 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40485 | 0.40485 | 0.40485 | 0.0 | 1.14 Other | | 0.04119 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893160 ave 893160 max 893160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893160 Ave neighs/atom = 223.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.765059778503, Press = -0.545106360954524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17478.269 -17478.269 -17636.701 -17636.701 306.49836 306.49836 44215.554 44215.554 338.41624 338.41624 66000 -17470.478 -17470.478 -17630.703 -17630.703 309.96572 309.96572 44256.814 44256.814 -455.87822 -455.87822 Loop time of 37.7998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.500 hours/ns, 26.455 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.27 | 37.27 | 37.27 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092586 | 0.092586 | 0.092586 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37576 | 0.37576 | 0.37576 | 0.0 | 0.99 Other | | 0.06176 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892590 ave 892590 max 892590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892590 Ave neighs/atom = 223.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.749440471046, Press = 0.574552517749821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17470.478 -17470.478 -17630.703 -17630.703 309.96572 309.96572 44256.814 44256.814 -455.87822 -455.87822 67000 -17478.208 -17478.208 -17634.981 -17634.981 303.28779 303.28779 44216.566 44216.566 529.85186 529.85186 Loop time of 37.7309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.481 hours/ns, 26.503 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.244 | 37.244 | 37.244 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31316 | 0.31316 | 0.31316 | 0.0 | 0.83 Other | | 0.04096 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892050 ave 892050 max 892050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892050 Ave neighs/atom = 223.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728499545109, Press = 0.841997117470198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17478.208 -17478.208 -17634.981 -17634.981 303.28779 303.28779 44216.566 44216.566 529.85186 529.85186 68000 -17467.953 -17467.953 -17633.422 -17633.422 320.11083 320.11083 44183.984 44183.984 2226.1447 2226.1447 Loop time of 36.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.249 hours/ns, 27.104 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.504 | 36.504 | 36.504 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072603 | 0.072603 | 0.072603 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27855 | 0.27855 | 0.27855 | 0.0 | 0.75 Other | | 0.04051 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892510 ave 892510 max 892510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892510 Ave neighs/atom = 223.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.723917778721, Press = 0.570088552311822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17467.953 -17467.953 -17633.422 -17633.422 320.11083 320.11083 44183.984 44183.984 2226.1447 2226.1447 69000 -17475.66 -17475.66 -17635.203 -17635.203 308.6468 308.6468 44190.514 44190.514 1570.1201 1570.1201 Loop time of 36.2196 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.061 hours/ns, 27.609 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.78 | 35.78 | 35.78 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2853 | 0.2853 | 0.2853 | 0.0 | 0.79 Other | | 0.04127 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892746 ave 892746 max 892746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892746 Ave neighs/atom = 223.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718778496312, Press = -0.935945942764536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17475.66 -17475.66 -17635.203 -17635.203 308.6468 308.6468 44190.514 44190.514 1570.1201 1570.1201 70000 -17472.572 -17472.572 -17633.984 -17633.984 312.26192 312.26192 44262.168 44262.168 -1075.1561 -1075.1561 Loop time of 39.6696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.019 hours/ns, 25.208 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42098 | 0.42098 | 0.42098 | 0.0 | 1.06 Other | | 0.04138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892686 ave 892686 max 892686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892686 Ave neighs/atom = 223.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719051693052, Press = -0.204673867413997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17472.572 -17472.572 -17633.984 -17633.984 312.26192 312.26192 44262.168 44262.168 -1075.1561 -1075.1561 71000 -17474.081 -17474.081 -17634.198 -17634.198 309.75703 309.75703 44252.814 44252.814 -803.7821 -803.7821 Loop time of 38.7321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.231 ns/day, 10.759 hours/ns, 25.818 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.231 | 38.231 | 38.231 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19318 | 0.19318 | 0.19318 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28653 | 0.28653 | 0.28653 | 0.0 | 0.74 Other | | 0.02138 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892022 ave 892022 max 892022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892022 Ave neighs/atom = 223.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689869311339, Press = 0.582848444896644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17474.081 -17474.081 -17634.198 -17634.198 309.75703 309.75703 44252.814 44252.814 -803.7821 -803.7821 72000 -17471.346 -17471.346 -17631.974 -17631.974 310.74572 310.74572 44231.384 44231.384 363.917 363.917 Loop time of 39.7863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.052 hours/ns, 25.134 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.31 | 39.31 | 39.31 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33249 | 0.33249 | 0.33249 | 0.0 | 0.84 Other | | 0.04145 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892196 ave 892196 max 892196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892196 Ave neighs/atom = 223.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69448210628, Press = 0.745745821455828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17471.346 -17471.346 -17631.974 -17631.974 310.74572 310.74572 44231.384 44231.384 363.917 363.917 73000 -17473.211 -17473.211 -17635.87 -17635.87 314.67345 314.67345 44170.54 44170.54 2427.8291 2427.8291 Loop time of 37.9895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.553 hours/ns, 26.323 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.508 | 37.508 | 37.508 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072735 | 0.072735 | 0.072735 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30532 | 0.30532 | 0.30532 | 0.0 | 0.80 Other | | 0.1031 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892466 ave 892466 max 892466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892466 Ave neighs/atom = 223.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.691135409209, Press = 0.349956658006693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17473.211 -17473.211 -17635.87 -17635.87 314.67345 314.67345 44170.54 44170.54 2427.8291 2427.8291 74000 -17471.996 -17471.996 -17635.386 -17635.386 316.08952 316.08952 44209.93 44209.93 870.11733 870.11733 Loop time of 42.6747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.025 ns/day, 11.854 hours/ns, 23.433 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.115 | 42.115 | 42.115 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.31 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40564 | 0.40564 | 0.40564 | 0.0 | 0.95 Other | | 0.02123 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892946 ave 892946 max 892946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892946 Ave neighs/atom = 223.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.666775478712, Press = -0.70754813969183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17471.996 -17471.996 -17635.386 -17635.386 316.08952 316.08952 44209.93 44209.93 870.11733 870.11733 75000 -17473.718 -17473.718 -17635.631 -17635.631 313.23219 313.23219 44264.966 44264.966 -1382.0425 -1382.0425 Loop time of 46.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.980 hours/ns, 21.401 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.065 | 46.065 | 46.065 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21445 | 0.21445 | 0.21445 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40568 | 0.40568 | 0.40568 | 0.0 | 0.87 Other | | 0.04147 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892546 ave 892546 max 892546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892546 Ave neighs/atom = 223.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.665133839039, Press = -0.0514841230611392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17473.718 -17473.718 -17635.631 -17635.631 313.23219 313.23219 44264.966 44264.966 -1382.0425 -1382.0425 76000 -17471.964 -17471.964 -17633.988 -17633.988 313.44734 313.44734 44254.545 44254.545 -809.2186 -809.2186 Loop time of 46.6674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.055 | 46.055 | 46.055 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17371 | 0.17371 | 0.17371 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.367 | 0.367 | 0.367 | 0.0 | 0.79 Other | | 0.07159 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892016 ave 892016 max 892016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892016 Ave neighs/atom = 223.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.638981078407, Press = 0.715239934252115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17471.964 -17471.964 -17633.988 -17633.988 313.44734 313.44734 44254.545 44254.545 -809.2186 -809.2186 77000 -17472.73 -17472.73 -17634.426 -17634.426 312.81214 312.81214 44195.936 44195.936 1515.5772 1515.5772 Loop time of 41.9227 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.645 hours/ns, 23.853 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.532 | 41.532 | 41.532 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24585 | 0.24585 | 0.24585 | 0.0 | 0.59 Other | | 0.02185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892192 ave 892192 max 892192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892192 Ave neighs/atom = 223.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644210816416, Press = 0.88182858622778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17472.73 -17472.73 -17634.426 -17634.426 312.81214 312.81214 44195.936 44195.936 1515.5772 1515.5772 78000 -17474.589 -17474.589 -17637.157 -17637.157 314.49932 314.49932 44176.529 44176.529 1972.3151 1972.3151 Loop time of 45.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.717 hours/ns, 21.842 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.183 | 45.183 | 45.183 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13375 | 0.13375 | 0.13375 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40461 | 0.40461 | 0.40461 | 0.0 | 0.88 Other | | 0.06139 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892868 ave 892868 max 892868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892868 Ave neighs/atom = 223.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.613946685071, Press = -0.121461621499601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17474.589 -17474.589 -17637.157 -17637.157 314.49932 314.49932 44176.529 44176.529 1972.3151 1972.3151 79000 -17473.667 -17473.667 -17633.992 -17633.992 310.16019 310.16019 44243.87 44243.87 -357.36577 -357.36577 Loop time of 43.5504 on 1 procs for 1000 steps with 4000 atoms Performance: 1.984 ns/day, 12.097 hours/ns, 22.962 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.9 | 42.9 | 42.9 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22368 | 0.22368 | 0.22368 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38518 | 0.38518 | 0.38518 | 0.0 | 0.88 Other | | 0.04117 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893098 ave 893098 max 893098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893098 Ave neighs/atom = 223.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.621016333684, Press = -0.0179033833448857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17473.667 -17473.667 -17633.992 -17633.992 310.16019 310.16019 44243.87 44243.87 -357.36577 -357.36577 80000 -17470.763 -17470.763 -17630.629 -17630.629 309.27223 309.27223 44252.078 44252.078 -307.46845 -307.46845 Loop time of 42.6215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.027 ns/day, 11.839 hours/ns, 23.462 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.08 | 42.08 | 42.08 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13331 | 0.13331 | 0.13331 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36636 | 0.36636 | 0.36636 | 0.0 | 0.86 Other | | 0.04145 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892412 ave 892412 max 892412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892412 Ave neighs/atom = 223.103 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.622346947766, Press = 0.499298438650903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17470.763 -17470.763 -17630.629 -17630.629 309.27223 309.27223 44252.078 44252.078 -307.46845 -307.46845 81000 -17471.588 -17471.588 -17633.287 -17633.287 312.81852 312.81852 44230.935 44230.935 297.44065 297.44065 Loop time of 43.2356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.998 ns/day, 12.010 hours/ns, 23.129 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.713 | 42.713 | 42.713 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35824 | 0.35824 | 0.35824 | 0.0 | 0.83 Other | | 0.04129 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892146 ave 892146 max 892146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892146 Ave neighs/atom = 223.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.630036875663, Press = 0.636274381836195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17471.588 -17471.588 -17633.287 -17633.287 312.81852 312.81852 44230.935 44230.935 297.44065 297.44065 82000 -17473.391 -17473.391 -17635.544 -17635.544 313.696 313.696 44165.105 44165.105 2611.3945 2611.3945 Loop time of 42.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.875 hours/ns, 23.391 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.301 | 42.301 | 42.301 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08413 | 0.08413 | 0.08413 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34487 | 0.34487 | 0.34487 | 0.0 | 0.81 Other | | 0.02134 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892460 ave 892460 max 892460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892460 Ave neighs/atom = 223.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.643583811248, Press = -0.0630603423111948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17473.391 -17473.391 -17635.544 -17635.544 313.696 313.696 44165.105 44165.105 2611.3945 2611.3945 83000 -17468.913 -17468.913 -17631.052 -17631.052 313.66967 313.66967 44265.895 44265.895 -819.8271 -819.8271 Loop time of 43.0206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.950 hours/ns, 23.245 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.322 | 42.322 | 42.322 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26158 | 0.26158 | 0.26158 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35567 | 0.35567 | 0.35567 | 0.0 | 0.83 Other | | 0.08129 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892990 ave 892990 max 892990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892990 Ave neighs/atom = 223.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.648879745069, Press = -0.95280700547296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17468.913 -17468.913 -17631.052 -17631.052 313.66967 313.66967 44265.895 44265.895 -819.8271 -819.8271 84000 -17471.867 -17471.867 -17631.393 -17631.393 308.61264 308.61264 44282.574 44282.574 -1553.4955 -1553.4955 Loop time of 42.8193 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.894 hours/ns, 23.354 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.121 | 42.121 | 42.121 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21299 | 0.21299 | 0.21299 | 0.0 | 0.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4644 | 0.4644 | 0.4644 | 0.0 | 1.08 Other | | 0.02121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892128 ave 892128 max 892128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892128 Ave neighs/atom = 223.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.639242397226, Press = 0.536815344296565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17471.867 -17471.867 -17631.393 -17631.393 308.61264 308.61264 44282.574 44282.574 -1553.4955 -1553.4955 85000 -17474.989 -17474.989 -17635.676 -17635.676 310.85971 310.85971 44230.643 44230.643 -71.467403 -71.467403 Loop time of 40.7155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.310 hours/ns, 24.561 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.237 | 40.237 | 40.237 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072703 | 0.072703 | 0.072703 | 0.0 | 0.18 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.34435 | 0.34435 | 0.34435 | 0.0 | 0.85 Other | | 0.06133 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891838 ave 891838 max 891838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891838 Ave neighs/atom = 222.959 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.645041830348, Press = 0.613487332926799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17474.989 -17474.989 -17635.676 -17635.676 310.85971 310.85971 44230.643 44230.643 -71.467403 -71.467403 86000 -17469.414 -17469.414 -17633.898 -17633.898 318.20463 318.20463 44216.736 44216.736 846.81697 846.81697 Loop time of 40.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.215 hours/ns, 24.767 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.728 | 39.728 | 39.728 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38267 | 0.38267 | 0.38267 | 0.0 | 0.95 Other | | 0.08157 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892378 ave 892378 max 892378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892378 Ave neighs/atom = 223.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.630075865023, Press = 0.409498135873225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17469.414 -17469.414 -17633.898 -17633.898 318.20463 318.20463 44216.736 44216.736 846.81697 846.81697 87000 -17471.762 -17471.762 -17634.761 -17634.761 315.33272 315.33272 44210.02 44210.02 948.01982 948.01982 Loop time of 40.7095 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.308 hours/ns, 24.564 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.111 | 40.111 | 40.111 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.153 | 0.153 | 0.153 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40406 | 0.40406 | 0.40406 | 0.0 | 0.99 Other | | 0.04137 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892484 ave 892484 max 892484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892484 Ave neighs/atom = 223.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.631089557494, Press = -0.0822295088408193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17471.762 -17471.762 -17634.761 -17634.761 315.33272 315.33272 44210.02 44210.02 948.01982 948.01982 88000 -17474.599 -17474.599 -17636.379 -17636.379 312.97406 312.97406 44269.519 44269.519 -1676.2843 -1676.2843 Loop time of 39.6686 on 1 procs for 1000 steps with 4000 atoms Performance: 2.178 ns/day, 11.019 hours/ns, 25.209 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.007 | 39.007 | 39.007 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.50746 | 0.50746 | 0.50746 | 0.0 | 1.28 Other | | 0.04117 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892732 ave 892732 max 892732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892732 Ave neighs/atom = 223.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.626475735949, Press = -0.488053883282265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17474.599 -17474.599 -17636.379 -17636.379 312.97406 312.97406 44269.519 44269.519 -1676.2843 -1676.2843 89000 -17474.481 -17474.481 -17635.474 -17635.474 311.45135 311.45135 44306.868 44306.868 -3053.2809 -3053.2809 Loop time of 43.4887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.995 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.028 | 43.028 | 43.028 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07342 | 0.07342 | 0.07342 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34622 | 0.34622 | 0.34622 | 0.0 | 0.80 Other | | 0.04141 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891882 ave 891882 max 891882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891882 Ave neighs/atom = 222.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.636176167433, Press = 0.456179557474616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17474.481 -17474.481 -17635.474 -17635.474 311.45135 311.45135 44306.868 44306.868 -3053.2809 -3053.2809 90000 -17469.459 -17469.459 -17631.683 -17631.683 313.83219 313.83219 44243.705 44243.705 -1.7972553 -1.7972553 Loop time of 49.0742 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.632 hours/ns, 20.377 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.445 | 48.445 | 48.445 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46454 | 0.46454 | 0.46454 | 0.0 | 0.95 Other | | 0.06142 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891644 ave 891644 max 891644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891644 Ave neighs/atom = 222.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.622498799715, Press = 0.777280093123164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17469.459 -17469.459 -17631.683 -17631.683 313.83219 313.83219 44243.705 44243.705 -1.7972553 -1.7972553 91000 -17469.177 -17469.177 -17635.473 -17635.473 321.71016 321.71016 44212.912 44212.912 836.85169 836.85169 Loop time of 46.0789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.800 hours/ns, 21.702 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.471 | 45.471 | 45.471 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10242 | 0.10242 | 0.10242 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40391 | 0.40391 | 0.40391 | 0.0 | 0.88 Other | | 0.1012 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892254 ave 892254 max 892254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892254 Ave neighs/atom = 223.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.610429559935, Press = 0.434008607430293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17469.177 -17469.177 -17635.473 -17635.473 321.71016 321.71016 44212.912 44212.912 836.85169 836.85169 92000 -17466.276 -17466.276 -17628.437 -17628.437 313.71276 313.71276 44232.566 44232.566 806.119 806.119 Loop time of 43.875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.188 hours/ns, 22.792 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.397 | 43.397 | 43.397 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072219 | 0.072219 | 0.072219 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36434 | 0.36434 | 0.36434 | 0.0 | 0.83 Other | | 0.04109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892612 ave 892612 max 892612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892612 Ave neighs/atom = 223.153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.615808903494, Press = -0.0897500881703431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17466.276 -17466.276 -17628.437 -17628.437 313.71276 313.71276 44232.566 44232.566 806.119 806.119 93000 -17472.626 -17472.626 -17632.84 -17632.84 309.94537 309.94537 44265.715 44265.715 -1048.5818 -1048.5818 Loop time of 44.8299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.453 hours/ns, 22.307 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.339 | 44.339 | 44.339 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31788 | 0.31788 | 0.31788 | 0.0 | 0.71 Other | | 0.0411 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892352 ave 892352 max 892352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892352 Ave neighs/atom = 223.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.641795601955, Press = -0.335810216877447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17472.626 -17472.626 -17632.84 -17632.84 309.94537 309.94537 44265.715 44265.715 -1048.5818 -1048.5818 94000 -17469.171 -17469.171 -17632.586 -17632.586 316.13594 316.13594 44323.546 44323.546 -3284.8811 -3284.8811 Loop time of 44.4794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.942 ns/day, 12.355 hours/ns, 22.482 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.034 | 44.034 | 44.034 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072442 | 0.072442 | 0.072442 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35161 | 0.35161 | 0.35161 | 0.0 | 0.79 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892200 ave 892200 max 892200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892200 Ave neighs/atom = 223.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.650434978076, Press = 0.789785111075483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17469.171 -17469.171 -17632.586 -17632.586 316.13594 316.13594 44323.546 44323.546 -3284.8811 -3284.8811 95000 -17472.739 -17472.739 -17635.857 -17635.857 315.5623 315.5623 44233.08 44233.08 -129.33969 -129.33969 Loop time of 43.3136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.032 hours/ns, 23.087 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.813 | 42.813 | 42.813 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33591 | 0.33591 | 0.33591 | 0.0 | 0.78 Other | | 0.05196 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891520 ave 891520 max 891520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891520 Ave neighs/atom = 222.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.661525086858, Press = 0.912363734413403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17472.739 -17472.739 -17635.857 -17635.857 315.5623 315.5623 44233.08 44233.08 -129.33969 -129.33969 96000 -17468.53 -17468.53 -17633.227 -17633.227 318.61858 318.61858 44215.219 44215.219 1010.7925 1010.7925 Loop time of 45.6478 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.680 hours/ns, 21.907 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.989 | 44.989 | 44.989 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46478 | 0.46478 | 0.46478 | 0.0 | 1.02 Other | | 0.06123 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892532 ave 892532 max 892532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892532 Ave neighs/atom = 223.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.681033959633, Press = 0.491624701564487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17468.53 -17468.53 -17633.227 -17633.227 318.61858 318.61858 44215.219 44215.219 1010.7925 1010.7925 97000 -17471.882 -17471.882 -17634.269 -17634.269 314.14996 314.14996 44210.694 44210.694 912.31976 912.31976 Loop time of 42.4791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.800 hours/ns, 23.541 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.851 | 41.851 | 41.851 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40395 | 0.40395 | 0.40395 | 0.0 | 0.95 Other | | 0.09124 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892626 ave 892626 max 892626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892626 Ave neighs/atom = 223.156 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.711667306062, Press = 0.204679185293876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17471.882 -17471.882 -17634.269 -17634.269 314.14996 314.14996 44210.694 44210.694 912.31976 912.31976 98000 -17468.859 -17468.859 -17630.261 -17630.261 312.24421 312.24421 44259.025 44259.025 -451.9627 -451.9627 Loop time of 43.0429 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.956 hours/ns, 23.233 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.548 | 42.548 | 42.548 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09248 | 0.09248 | 0.09248 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34104 | 0.34104 | 0.34104 | 0.0 | 0.79 Other | | 0.06145 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892630 ave 892630 max 892630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892630 Ave neighs/atom = 223.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722928890339, Press = -0.115052728395905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17468.859 -17468.859 -17630.261 -17630.261 312.24421 312.24421 44259.025 44259.025 -451.9627 -451.9627 99000 -17476.395 -17476.395 -17633.053 -17633.053 303.06538 303.06538 44303.402 44303.402 -2730.5412 -2730.5412 Loop time of 43.9493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.419 | 43.419 | 43.419 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35461 | 0.35461 | 0.35461 | 0.0 | 0.81 Other | | 0.0614 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891916 ave 891916 max 891916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891916 Ave neighs/atom = 222.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.707336928427, Press = 0.475643406611388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17476.395 -17476.395 -17633.053 -17633.053 303.06538 303.06538 44303.402 44303.402 -2730.5412 -2730.5412 100000 -17468.594 -17468.594 -17632.171 -17632.171 316.45031 316.45031 44248.442 44248.442 -233.49518 -233.49518 Loop time of 44.9224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.478 hours/ns, 22.261 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.163 | 44.163 | 44.163 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092699 | 0.092699 | 0.092699 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.60541 | 0.60541 | 0.60541 | 0.0 | 1.35 Other | | 0.06115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891790 ave 891790 max 891790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891790 Ave neighs/atom = 222.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.701034603127, Press = 1.10199496327641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17468.594 -17468.594 -17632.171 -17632.171 316.45031 316.45031 44248.442 44248.442 -233.49518 -233.49518 101000 -17468.919 -17468.919 -17631.429 -17631.429 314.38614 314.38614 44201.792 44201.792 1697.2849 1697.2849 Loop time of 42.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.844 hours/ns, 23.453 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.22 | 42.22 | 42.22 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072606 | 0.072606 | 0.072606 | 0.0 | 0.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.32413 | 0.32413 | 0.32413 | 0.0 | 0.76 Other | | 0.02148 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892334 ave 892334 max 892334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892334 Ave neighs/atom = 223.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.693230093009, Press = 0.549501490866328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17468.919 -17468.919 -17631.429 -17631.429 314.38614 314.38614 44201.792 44201.792 1697.2849 1697.2849 102000 -17468.852 -17468.852 -17632.603 -17632.603 316.78838 316.78838 44209.605 44209.605 1299.3025 1299.3025 Loop time of 43.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.733 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.43 | 43.43 | 43.43 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36542 | 0.36542 | 0.36542 | 0.0 | 0.83 Other | | 0.04125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892688 ave 892688 max 892688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892688 Ave neighs/atom = 223.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.696897241476, Press = -0.0389184704857204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17468.852 -17468.852 -17632.603 -17632.603 316.78838 316.78838 44209.605 44209.605 1299.3025 1299.3025 103000 -17473.746 -17473.746 -17635.021 -17635.021 311.99754 311.99754 44263.701 44263.701 -1239.3364 -1239.3364 Loop time of 41.5712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.548 hours/ns, 24.055 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.065 | 41.065 | 41.065 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13039 | 0.13039 | 0.13039 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35453 | 0.35453 | 0.35453 | 0.0 | 0.85 Other | | 0.02107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892824 ave 892824 max 892824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892824 Ave neighs/atom = 223.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717259718341, Press = -0.0398903474806595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17473.746 -17473.746 -17635.021 -17635.021 311.99754 311.99754 44263.701 44263.701 -1239.3364 -1239.3364 104000 -17462.431 -17462.431 -17629.34 -17629.34 322.89776 322.89776 44291.066 44291.066 -1483.0987 -1483.0987 Loop time of 41.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.458 hours/ns, 24.243 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.632 | 40.632 | 40.632 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47206 | 0.47206 | 0.47206 | 0.0 | 1.14 Other | | 0.04165 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892406 ave 892406 max 892406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892406 Ave neighs/atom = 223.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.730135125917, Press = 0.497468965014782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17462.431 -17462.431 -17629.34 -17629.34 322.89776 322.89776 44291.066 44291.066 -1483.0987 -1483.0987 105000 -17473.674 -17473.674 -17632.819 -17632.819 307.87619 307.87619 44195.7 44195.7 1638.5603 1638.5603 Loop time of 38.0353 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.565 hours/ns, 26.291 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.463 | 37.463 | 37.463 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16543 | 0.16543 | 0.16543 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34602 | 0.34602 | 0.34602 | 0.0 | 0.91 Other | | 0.06102 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891636 ave 891636 max 891636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891636 Ave neighs/atom = 222.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.746455216701, Press = 1.2676174366952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17473.674 -17473.674 -17632.819 -17632.819 307.87619 307.87619 44195.7 44195.7 1638.5603 1638.5603 106000 -17468.997 -17468.997 -17634.024 -17634.024 319.2562 319.2562 44151.017 44151.017 3483.5402 3483.5402 Loop time of 37.9471 on 1 procs for 1000 steps with 4000 atoms Performance: 2.277 ns/day, 10.541 hours/ns, 26.352 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.37 | 37.37 | 37.37 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19247 | 0.19247 | 0.19247 | 0.0 | 0.51 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36319 | 0.36319 | 0.36319 | 0.0 | 0.96 Other | | 0.02157 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892748 ave 892748 max 892748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892748 Ave neighs/atom = 223.187 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757370715151, Press = 0.321067564139055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17468.997 -17468.997 -17634.024 -17634.024 319.2562 319.2562 44151.017 44151.017 3483.5402 3483.5402 107000 -17475.263 -17475.263 -17634.976 -17634.976 308.97574 308.97574 44222.698 44222.698 354.5699 354.5699 Loop time of 38.4499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.247 ns/day, 10.681 hours/ns, 26.008 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.073 | 38.073 | 38.073 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091985 | 0.091985 | 0.091985 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22426 | 0.22426 | 0.22426 | 0.0 | 0.58 Other | | 0.06115 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893214 ave 893214 max 893214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893214 Ave neighs/atom = 223.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.770438084079, Press = -0.0667120337101992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17475.263 -17475.263 -17634.976 -17634.976 308.97574 308.97574 44222.698 44222.698 354.5699 354.5699 108000 -17466.969 -17466.969 -17631.146 -17631.146 317.61127 317.61127 44275.774 44275.774 -1149.8101 -1149.8101 Loop time of 36.2184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.061 hours/ns, 27.610 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.793 | 35.793 | 35.793 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28226 | 0.28226 | 0.28226 | 0.0 | 0.78 Other | | 0.0211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892724 ave 892724 max 892724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892724 Ave neighs/atom = 223.181 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784227732542, Press = 0.146242449822375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17466.969 -17466.969 -17631.146 -17631.146 317.61127 317.61127 44275.774 44275.774 -1149.8101 -1149.8101 109000 -17474.114 -17474.114 -17636.775 -17636.775 314.67814 314.67814 44269.184 44269.184 -1642.6113 -1642.6113 Loop time of 36.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.393 ns/day, 10.031 hours/ns, 27.692 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.61 | 35.61 | 35.61 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092338 | 0.092338 | 0.092338 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38807 | 0.38807 | 0.38807 | 0.0 | 1.07 Other | | 0.02115 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892154 ave 892154 max 892154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892154 Ave neighs/atom = 223.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8079319956, Press = 0.35690098124285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17474.114 -17474.114 -17636.775 -17636.775 314.67814 314.67814 44269.184 44269.184 -1642.6113 -1642.6113 110000 -17469.765 -17469.765 -17632.772 -17632.772 315.348 315.348 44226.315 44226.315 532.9272 532.9272 Loop time of 36.5821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.362 ns/day, 10.162 hours/ns, 27.336 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.125 | 36.125 | 36.125 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072296 | 0.072296 | 0.072296 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34409 | 0.34409 | 0.34409 | 0.0 | 0.94 Other | | 0.04107 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892144 ave 892144 max 892144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892144 Ave neighs/atom = 223.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.814476467974, Press = 0.84760276488308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17469.765 -17469.765 -17632.772 -17632.772 315.348 315.348 44226.315 44226.315 532.9272 532.9272 111000 -17471.748 -17471.748 -17635.154 -17635.154 316.12056 316.12056 44158.091 44158.091 2972.43 2972.43 Loop time of 36.186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.052 hours/ns, 27.635 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.827 | 35.827 | 35.827 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072469 | 0.072469 | 0.072469 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26394 | 0.26394 | 0.26394 | 0.0 | 0.73 Other | | 0.02221 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892584 ave 892584 max 892584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892584 Ave neighs/atom = 223.146 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816291324996, Press = 0.257529809717785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17471.748 -17471.748 -17635.154 -17635.154 316.12056 316.12056 44158.091 44158.091 2972.43 2972.43 112000 -17476.675 -17476.675 -17638.515 -17638.515 313.09126 313.09126 44230.041 44230.041 -366.95542 -366.95542 Loop time of 32.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 2.645 ns/day, 9.072 hours/ns, 30.618 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.224 | 32.224 | 32.224 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072086 | 0.072086 | 0.072086 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34318 | 0.34318 | 0.34318 | 0.0 | 1.05 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893206 ave 893206 max 893206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893206 Ave neighs/atom = 223.302 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.824306585546, Press = -0.332398666023089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17476.675 -17476.675 -17638.515 -17638.515 313.09126 313.09126 44230.041 44230.041 -366.95542 -366.95542 113000 -17469.123 -17469.123 -17629.71 -17629.71 310.66486 310.66486 44275.062 44275.062 -1055.1125 -1055.1125 Loop time of 32.6806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.078 hours/ns, 30.599 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.246 | 32.246 | 32.246 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28288 | 0.28288 | 0.28288 | 0.0 | 0.87 Other | | 0.02118 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892582 ave 892582 max 892582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892582 Ave neighs/atom = 223.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.81873815248, Press = 0.356827144115198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17469.123 -17469.123 -17629.71 -17629.71 310.66486 310.66486 44275.062 44275.062 -1055.1125 -1055.1125 114000 -17472.975 -17472.975 -17633.559 -17633.559 310.65972 310.65972 44249.619 44249.619 -512.25665 -512.25665 Loop time of 33.4306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.286 hours/ns, 29.913 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.015 | 33.015 | 33.015 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13186 | 0.13186 | 0.13186 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26306 | 0.26306 | 0.26306 | 0.0 | 0.79 Other | | 0.02092 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891998 ave 891998 max 891998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891998 Ave neighs/atom = 223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834694785006, Press = 0.570573369868532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17472.975 -17472.975 -17633.559 -17633.559 310.65972 310.65972 44249.619 44249.619 -512.25665 -512.25665 115000 -17465.13 -17465.13 -17631.579 -17631.579 322.0072 322.0072 44244.771 44244.771 67.168244 67.168244 Loop time of 36.1751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.049 hours/ns, 27.643 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.679 | 35.679 | 35.679 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11234 | 0.11234 | 0.11234 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32246 | 0.32246 | 0.32246 | 0.0 | 0.89 Other | | 0.06131 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892326 ave 892326 max 892326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892326 Ave neighs/atom = 223.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852156573273, Press = 0.471412004537345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17465.13 -17465.13 -17631.579 -17631.579 322.0072 322.0072 44244.771 44244.771 67.168244 67.168244 116000 -17474.031 -17474.031 -17633.303 -17633.303 308.12296 308.12296 44189.904 44189.904 1878.8387 1878.8387 Loop time of 34.0462 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.457 hours/ns, 29.372 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.604 | 33.604 | 33.604 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30916 | 0.30916 | 0.30916 | 0.0 | 0.91 Other | | 0.02096 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892194 ave 892194 max 892194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892194 Ave neighs/atom = 223.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866902969496, Press = 0.233965057720247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17474.031 -17474.031 -17633.303 -17633.303 308.12296 308.12296 44189.904 44189.904 1878.8387 1878.8387 117000 -17468.831 -17468.831 -17630.825 -17630.825 313.38783 313.38783 44241.286 44241.286 176.98941 176.98941 Loop time of 33.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.169 hours/ns, 30.296 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.629 | 32.629 | 32.629 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071853 | 0.071853 | 0.071853 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26551 | 0.26551 | 0.26551 | 0.0 | 0.80 Other | | 0.04122 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892734 ave 892734 max 892734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892734 Ave neighs/atom = 223.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881024882049, Press = -0.328437258114537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17468.831 -17468.831 -17630.825 -17630.825 313.38783 313.38783 44241.286 44241.286 176.98941 176.98941 118000 -17476.992 -17476.992 -17636.411 -17636.411 308.40629 308.40629 44283.085 44283.085 -2284.8983 -2284.8983 Loop time of 33.2561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.070 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.862 | 32.862 | 32.862 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091887 | 0.091887 | 0.091887 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26083 | 0.26083 | 0.26083 | 0.0 | 0.78 Other | | 0.04104 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892172 ave 892172 max 892172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892172 Ave neighs/atom = 223.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87689315864, Press = 0.145329832427799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17476.992 -17476.992 -17636.411 -17636.411 308.40629 308.40629 44283.085 44283.085 -2284.8983 -2284.8983 119000 -17469.728 -17469.728 -17631.618 -17631.618 313.18611 313.18611 44257.182 44257.182 -562.9436 -562.9436 Loop time of 35.9185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.405 ns/day, 9.977 hours/ns, 27.841 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.323 | 35.323 | 35.323 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13196 | 0.13196 | 0.13196 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40294 | 0.40294 | 0.40294 | 0.0 | 1.12 Other | | 0.06105 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892202 ave 892202 max 892202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892202 Ave neighs/atom = 223.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.871160374107, Press = 0.487576169998495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17469.728 -17469.728 -17631.618 -17631.618 313.18611 313.18611 44257.182 44257.182 -562.9436 -562.9436 120000 -17473.001 -17473.001 -17634.382 -17634.382 312.20205 312.20205 44226.632 44226.632 327.94489 327.94489 Loop time of 31.0585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.627 hours/ns, 32.197 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.723 | 30.723 | 30.723 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071968 | 0.071968 | 0.071968 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24263 | 0.24263 | 0.24263 | 0.0 | 0.78 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892298 ave 892298 max 892298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892298 Ave neighs/atom = 223.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.88102148713, Press = 0.434437861169958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17473.001 -17473.001 -17634.382 -17634.382 312.20205 312.20205 44226.632 44226.632 327.94489 327.94489 121000 -17466.623 -17466.623 -17631.553 -17631.553 319.06922 319.06922 44243.424 44243.424 154.59845 154.59845 Loop time of 33.348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.263 hours/ns, 29.987 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.794 | 32.794 | 32.794 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17235 | 0.17235 | 0.17235 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36005 | 0.36005 | 0.36005 | 0.0 | 1.08 Other | | 0.02124 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892418 ave 892418 max 892418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892418 Ave neighs/atom = 223.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895323246525, Press = 0.350140346620505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17466.623 -17466.623 -17631.553 -17631.553 319.06922 319.06922 44243.424 44243.424 154.59845 154.59845 122000 -17471.909 -17471.909 -17633.995 -17633.995 313.56801 313.56801 44216.437 44216.437 784.61599 784.61599 Loop time of 31.389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.719 hours/ns, 31.858 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.992 | 30.992 | 30.992 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072292 | 0.072292 | 0.072292 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30363 | 0.30363 | 0.30363 | 0.0 | 0.97 Other | | 0.02114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892030 ave 892030 max 892030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892030 Ave neighs/atom = 223.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912990908571, Press = 0.26253393804024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17471.909 -17471.909 -17633.995 -17633.995 313.56801 313.56801 44216.437 44216.437 784.61599 784.61599 123000 -17466.153 -17466.153 -17631.789 -17631.789 320.43399 320.43399 44250.181 44250.181 -170.3464 -170.3464 Loop time of 31.4789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.744 hours/ns, 31.767 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.023 | 31.023 | 31.023 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07238 | 0.07238 | 0.07238 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30271 | 0.30271 | 0.30271 | 0.0 | 0.96 Other | | 0.08118 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892572 ave 892572 max 892572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892572 Ave neighs/atom = 223.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920536644541, Press = -0.125695661194906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17466.153 -17466.153 -17631.789 -17631.789 320.43399 320.43399 44250.181 44250.181 -170.3464 -170.3464 124000 -17472.197 -17472.197 -17633.143 -17633.143 311.36129 311.36129 44275.208 44275.208 -1496.0385 -1496.0385 Loop time of 27.7282 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.064 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.388 | 27.388 | 27.388 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074021 | 0.074021 | 0.074021 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2447 | 0.2447 | 0.2447 | 0.0 | 0.88 Other | | 0.02134 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891974 ave 891974 max 891974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891974 Ave neighs/atom = 222.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929349687267, Press = 0.160516905412964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17472.197 -17472.197 -17633.143 -17633.143 311.36129 311.36129 44275.208 44275.208 -1496.0385 -1496.0385 125000 -17462.512 -17462.512 -17627.468 -17627.468 319.11903 319.11903 44292.978 44292.978 -1393.9054 -1393.9054 Loop time of 30.8029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.556 hours/ns, 32.464 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.43 | 30.43 | 30.43 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071583 | 0.071583 | 0.071583 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28014 | 0.28014 | 0.28014 | 0.0 | 0.91 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891794 ave 891794 max 891794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891794 Ave neighs/atom = 222.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941713808547, Press = 0.66205274302242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17462.512 -17462.512 -17627.468 -17627.468 319.11903 319.11903 44292.978 44292.978 -1393.9054 -1393.9054 126000 -17472.243 -17472.243 -17633.555 -17633.555 312.06936 312.06936 44197.986 44197.986 1492.6703 1492.6703 Loop time of 27.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.679 hours/ns, 36.174 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.276 | 27.276 | 27.276 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091776 | 0.091776 | 0.091776 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25511 | 0.25511 | 0.25511 | 0.0 | 0.92 Other | | 0.02118 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891602 ave 891602 max 891602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891602 Ave neighs/atom = 222.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958809228468, Press = 0.755905293398909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17472.243 -17472.243 -17633.555 -17633.555 312.06936 312.06936 44197.986 44197.986 1492.6703 1492.6703 127000 -17465.444 -17465.444 -17630.036 -17630.036 318.41417 318.41417 44153.086 44153.086 3861.1203 3861.1203 Loop time of 29.8661 on 1 procs for 1000 steps with 4000 atoms Performance: 2.893 ns/day, 8.296 hours/ns, 33.483 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.4 | 29.4 | 29.4 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07166 | 0.07166 | 0.07166 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37335 | 0.37335 | 0.37335 | 0.0 | 1.25 Other | | 0.02125 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892768 ave 892768 max 892768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892768 Ave neighs/atom = 223.192 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 44237.5311406053 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0