# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.611072969436653*${_u_distance} variable latticeconst_converted equal 5.611072969436653*1 lattice fcc ${latticeconst_converted} lattice fcc 5.61107296943665 Lattice spacing in x,y,z = 5.61107 5.61107 5.61107 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.1107 56.1107 56.1107) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00045085 secs variable mass_converted equal 140.116*${_u_mass} variable mass_converted equal 140.116*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Ce mass 1 ${mass_converted} mass 1 140.116 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 176659.80618122 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 176659.80618122/(1*1*${_u_distance}) variable V0_metal equal 176659.80618122/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 176659.80618122*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 176659.80618122 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -85420.862 -85420.862 -85582.733 -85582.733 313.15 313.15 176659.81 176659.81 978.84416 978.84416 1000 -85251.642 -85251.642 -85423.584 -85423.584 332.63319 332.63319 176866.93 176866.93 1243.2443 1243.2443 Loop time of 48.0403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.816 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.257 | 47.257 | 47.257 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39157 | 0.39157 | 0.39157 | 0.0 | 0.82 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.36601 | 0.36601 | 0.36601 | 0.0 | 0.76 Other | | 0.02534 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16e+06 ave 3.16e+06 max 3.16e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160000 Ave neighs/atom = 790 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -85251.642 -85251.642 -85423.584 -85423.584 332.63319 332.63319 176866.93 176866.93 1243.2443 1243.2443 2000 -85258.571 -85258.571 -85420.484 -85420.484 313.23265 313.23265 176986.44 176986.44 -2949.701 -2949.701 Loop time of 49.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 1.751 ns/day, 13.709 hours/ns, 20.263 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.81 | 48.81 | 48.81 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2408 | 0.2408 | 0.2408 | 0.0 | 0.49 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22567 | 0.22567 | 0.22567 | 0.0 | 0.46 Other | | 0.07551 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16153e+06 ave 3.16153e+06 max 3.16153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161526 Ave neighs/atom = 790.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -85258.571 -85258.571 -85420.484 -85420.484 313.23265 313.23265 176986.44 176986.44 -2949.701 -2949.701 3000 -85260.637 -85260.637 -85426.028 -85426.028 319.96074 319.96074 176878.25 176878.25 683.43454 683.43454 Loop time of 51.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.670 ns/day, 14.371 hours/ns, 19.328 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.226 | 51.226 | 51.226 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2002 | 0.2002 | 0.2002 | 0.0 | 0.39 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28557 | 0.28557 | 0.28557 | 0.0 | 0.55 Other | | 0.02521 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16121e+06 ave 3.16121e+06 max 3.16121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161212 Ave neighs/atom = 790.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -85260.637 -85260.637 -85426.028 -85426.028 319.96074 319.96074 176878.25 176878.25 683.43454 683.43454 4000 -85254.083 -85254.083 -85428.24 -85428.24 336.91941 336.91941 176771.62 176771.62 4448.5646 4448.5646 Loop time of 51.3072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.252 hours/ns, 19.490 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.561 | 50.561 | 50.561 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2527 | 0.2527 | 0.2527 | 0.0 | 0.49 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.42654 | 0.42654 | 0.42654 | 0.0 | 0.83 Other | | 0.06645 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16129e+06 ave 3.16129e+06 max 3.16129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161290 Ave neighs/atom = 790.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -85254.083 -85254.083 -85428.24 -85428.24 336.91941 336.91941 176771.62 176771.62 4448.5646 4448.5646 5000 -85262.219 -85262.219 -85419.112 -85419.112 303.52025 303.52025 176840.72 176840.72 2327.6414 2327.6414 Loop time of 58.5736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.270 hours/ns, 17.073 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.771 | 57.771 | 57.771 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29107 | 0.29107 | 0.29107 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4159 | 0.4159 | 0.4159 | 0.0 | 0.71 Other | | 0.09593 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1613e+06 ave 3.1613e+06 max 3.1613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161304 Ave neighs/atom = 790.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 309.656773221911, Press = 253.344299005691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -85262.219 -85262.219 -85419.112 -85419.112 303.52025 303.52025 176840.72 176840.72 2327.6414 2327.6414 6000 -85255.011 -85255.011 -85416.849 -85416.849 313.08591 313.08591 176848.7 176848.7 2154.8361 2154.8361 Loop time of 59.9697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.658 hours/ns, 16.675 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.189 | 59.189 | 59.189 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24221 | 0.24221 | 0.24221 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49227 | 0.49227 | 0.49227 | 0.0 | 0.82 Other | | 0.04593 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161572 Ave neighs/atom = 790.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904786930322, Press = 18.4345511693797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -85255.011 -85255.011 -85416.849 -85416.849 313.08591 313.08591 176848.7 176848.7 2154.8361 2154.8361 7000 -85259.987 -85259.987 -85419.429 -85419.429 308.45156 308.45156 176886.57 176886.57 668.65086 668.65086 Loop time of 56.6989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.750 hours/ns, 17.637 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.958 | 55.958 | 55.958 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24199 | 0.24199 | 0.24199 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43284 | 0.43284 | 0.43284 | 0.0 | 0.76 Other | | 0.06596 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16172e+06 ave 3.16172e+06 max 3.16172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161722 Ave neighs/atom = 790.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868168882412, Press = 12.2506760929253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -85259.987 -85259.987 -85419.429 -85419.429 308.45156 308.45156 176886.57 176886.57 668.65086 668.65086 8000 -85264.299 -85264.299 -85423.942 -85423.942 308.84077 308.84077 176816.47 176816.47 2954.6803 2954.6803 Loop time of 56.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.692 hours/ns, 17.702 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.781 | 55.781 | 55.781 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24392 | 0.24392 | 0.24392 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42129 | 0.42129 | 0.42129 | 0.0 | 0.75 Other | | 0.04498 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1616e+06 ave 3.1616e+06 max 3.1616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161600 Ave neighs/atom = 790.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929880647311, Press = 0.546407867706768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -85264.299 -85264.299 -85423.942 -85423.942 308.84077 308.84077 176816.47 176816.47 2954.6803 2954.6803 9000 -85257.855 -85257.855 -85420.636 -85420.636 314.91023 314.91023 176908.52 176908.52 -147.27174 -147.27174 Loop time of 55.5112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.420 hours/ns, 18.014 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.721 | 54.721 | 54.721 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28222 | 0.28222 | 0.28222 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42197 | 0.42197 | 0.42197 | 0.0 | 0.76 Other | | 0.08589 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16172e+06 ave 3.16172e+06 max 3.16172e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161720 Ave neighs/atom = 790.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457810371393, Press = 1.53437387279417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -85257.855 -85257.855 -85420.636 -85420.636 314.91023 314.91023 176908.52 176908.52 -147.27174 -147.27174 10000 -85261.716 -85261.716 -85419.436 -85419.436 305.11895 305.11895 176884 176884 750.19638 750.19638 Loop time of 54.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.248 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.241 | 54.241 | 54.241 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23108 | 0.23108 | 0.23108 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22159 | 0.22159 | 0.22159 | 0.0 | 0.40 Other | | 0.1057 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16123e+06 ave 3.16123e+06 max 3.16123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161228 Ave neighs/atom = 790.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.559140217542, Press = 2.72374169706472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -85261.716 -85261.716 -85419.436 -85419.436 305.11895 305.11895 176884 176884 750.19638 750.19638 11000 -85257.116 -85257.116 -85416.934 -85416.934 309.17905 309.17905 176930.6 176930.6 -768.17699 -768.17699 Loop time of 54.4007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.382 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.845 | 53.845 | 53.845 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16801 | 0.16801 | 0.16801 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30191 | 0.30191 | 0.30191 | 0.0 | 0.55 Other | | 0.08622 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16131e+06 ave 3.16131e+06 max 3.16131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161306 Ave neighs/atom = 790.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.50682162784, Press = 2.44661661184516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -85257.116 -85257.116 -85416.934 -85416.934 309.17905 309.17905 176930.6 176930.6 -768.17699 -768.17699 12000 -85259.211 -85259.211 -85422.784 -85422.784 316.44278 316.44278 176970.37 176970.37 -2447.4664 -2447.4664 Loop time of 51.7009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.671 ns/day, 14.361 hours/ns, 19.342 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.928 | 50.928 | 50.928 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26218 | 0.26218 | 0.26218 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40492 | 0.40492 | 0.40492 | 0.0 | 0.78 Other | | 0.1058 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16134e+06 ave 3.16134e+06 max 3.16134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161336 Ave neighs/atom = 790.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.284695551805, Press = -2.54670654033231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -85259.211 -85259.211 -85422.784 -85422.784 316.44278 316.44278 176970.37 176970.37 -2447.4664 -2447.4664 13000 -85259.156 -85259.156 -85423.004 -85423.004 316.97524 316.97524 176866.68 176866.68 1241.8645 1241.8645 Loop time of 48.1048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.362 hours/ns, 20.788 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.527 | 47.527 | 47.527 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21185 | 0.21185 | 0.21185 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30052 | 0.30052 | 0.30052 | 0.0 | 0.62 Other | | 0.06573 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16122e+06 ave 3.16122e+06 max 3.16122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161218 Ave neighs/atom = 790.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.264976183688, Press = 0.00313924390352398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -85259.156 -85259.156 -85423.004 -85423.004 316.97524 316.97524 176866.68 176866.68 1241.8645 1241.8645 14000 -85254.287 -85254.287 -85417.085 -85417.085 314.94377 314.94377 176892.18 176892.18 618.34957 618.34957 Loop time of 47.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.810 ns/day, 13.256 hours/ns, 20.954 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.155 | 47.155 | 47.155 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18156 | 0.18156 | 0.18156 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34088 | 0.34088 | 0.34088 | 0.0 | 0.71 Other | | 0.0457 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16132e+06 ave 3.16132e+06 max 3.16132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161316 Ave neighs/atom = 790.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.323638433902, Press = 0.505153081808178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -85254.287 -85254.287 -85417.085 -85417.085 314.94377 314.94377 176892.18 176892.18 618.34957 618.34957 15000 -85260.14 -85260.14 -85421.422 -85421.422 312.00921 312.00921 176827.76 176827.76 2689.1146 2689.1146 Loop time of 44.9896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.497 hours/ns, 22.227 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.339 | 44.339 | 44.339 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24221 | 0.24221 | 0.24221 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36171 | 0.36171 | 0.36171 | 0.0 | 0.80 Other | | 0.04615 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16148e+06 ave 3.16148e+06 max 3.16148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161484 Ave neighs/atom = 790.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.469181160154, Press = 1.31960287838231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -85260.14 -85260.14 -85421.422 -85421.422 312.00921 312.00921 176827.76 176827.76 2689.1146 2689.1146 16000 -85256.492 -85256.492 -85413.848 -85413.848 304.41504 304.41504 176871.88 176871.88 1451.4871 1451.4871 Loop time of 39.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.873 hours/ns, 25.547 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.679 | 38.679 | 38.679 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2569 | 0.2569 | 0.2569 | 0.0 | 0.66 Other | | 0.04558 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16165e+06 ave 3.16165e+06 max 3.16165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161646 Ave neighs/atom = 790.412 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.65571240953, Press = 2.93881593372389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -85256.492 -85256.492 -85413.848 -85413.848 304.41504 304.41504 176871.88 176871.88 1451.4871 1451.4871 17000 -85254.239 -85254.239 -85418.974 -85418.974 318.69095 318.69095 176893.54 176893.54 486.34362 486.34362 Loop time of 40.7417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.317 hours/ns, 24.545 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.112 | 40.112 | 40.112 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.74 Other | | 0.1059 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16211e+06 ave 3.16211e+06 max 3.16211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162108 Ave neighs/atom = 790.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.642276561721, Press = 0.803352226320609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -85254.239 -85254.239 -85418.974 -85418.974 318.69095 318.69095 176893.54 176893.54 486.34362 486.34362 18000 -85260.687 -85260.687 -85421.192 -85421.192 310.50779 310.50779 176865.61 176865.61 1348.2228 1348.2228 Loop time of 41.7629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.601 hours/ns, 23.945 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.162 | 41.162 | 41.162 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20127 | 0.20127 | 0.20127 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35341 | 0.35341 | 0.35341 | 0.0 | 0.85 Other | | 0.04571 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16161e+06 ave 3.16161e+06 max 3.16161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161608 Ave neighs/atom = 790.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.771675100853, Press = 2.16129697886484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -85260.687 -85260.687 -85421.192 -85421.192 310.50779 310.50779 176865.61 176865.61 1348.2228 1348.2228 19000 -85258.975 -85258.975 -85422.149 -85422.149 315.67127 315.67127 176917.19 176917.19 -520.35501 -520.35501 Loop time of 47.3856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.163 hours/ns, 21.103 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.735 | 46.735 | 46.735 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20203 | 0.20203 | 0.20203 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36439 | 0.36439 | 0.36439 | 0.0 | 0.77 Other | | 0.0842 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161574 Ave neighs/atom = 790.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.825445545311, Press = 1.30358207765437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -85258.975 -85258.975 -85422.149 -85422.149 315.67127 315.67127 176917.19 176917.19 -520.35501 -520.35501 20000 -85257.672 -85257.672 -85420.512 -85420.512 315.02513 315.02513 176927.45 176927.45 -816.28864 -816.28864 Loop time of 50.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.903 hours/ns, 19.979 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.489 | 49.489 | 49.489 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1832 | 0.1832 | 0.1832 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31378 | 0.31378 | 0.31378 | 0.0 | 0.63 Other | | 0.06584 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16115e+06 ave 3.16115e+06 max 3.16115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161150 Ave neighs/atom = 790.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.722228898071, Press = 0.0893421522053229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -85257.672 -85257.672 -85420.512 -85420.512 315.02513 315.02513 176927.45 176927.45 -816.28864 -816.28864 21000 -85264.636 -85264.636 -85420.8 -85420.8 302.11071 302.11071 176937.78 176937.78 -1241.4532 -1241.4532 Loop time of 47.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.142 hours/ns, 21.137 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.787 | 46.787 | 46.787 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 0.30 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33518 | 0.33518 | 0.33518 | 0.0 | 0.71 Other | | 0.04605 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161574 Ave neighs/atom = 790.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.686163967458, Press = 1.05522631770461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -85264.636 -85264.636 -85420.8 -85420.8 302.11071 302.11071 176937.78 176937.78 -1241.4532 -1241.4532 22000 -85256.147 -85256.147 -85414.696 -85414.696 306.72329 306.72329 176984.93 176984.93 -2608.1222 -2608.1222 Loop time of 47.5861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.816 ns/day, 13.218 hours/ns, 21.015 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.845 | 46.845 | 46.845 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2222 | 0.2222 | 0.2222 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4022 | 0.4022 | 0.4022 | 0.0 | 0.85 Other | | 0.1169 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16123e+06 ave 3.16123e+06 max 3.16123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161234 Ave neighs/atom = 790.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.625705848265, Press = 0.779172133214932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -85256.147 -85256.147 -85414.696 -85414.696 306.72329 306.72329 176984.93 176984.93 -2608.1222 -2608.1222 23000 -85260.267 -85260.267 -85419.327 -85419.327 307.7132 307.7132 176930.75 176930.75 -907.53768 -907.53768 Loop time of 48.8854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.767 ns/day, 13.579 hours/ns, 20.456 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.399 | 48.399 | 48.399 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15261 | 0.15261 | 0.15261 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3077 | 0.3077 | 0.3077 | 0.0 | 0.63 Other | | 0.02595 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1613e+06 ave 3.1613e+06 max 3.1613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161298 Ave neighs/atom = 790.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.566026614732, Press = 0.641679782349612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -85260.267 -85260.267 -85419.327 -85419.327 307.7132 307.7132 176930.75 176930.75 -907.53768 -907.53768 24000 -85258.155 -85258.155 -85420.568 -85420.568 314.19845 314.19845 176912.39 176912.39 -285.63217 -285.63217 Loop time of 51.4687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.297 hours/ns, 19.429 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.857 | 50.857 | 50.857 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20372 | 0.20372 | 0.20372 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30228 | 0.30228 | 0.30228 | 0.0 | 0.59 Other | | 0.106 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16135e+06 ave 3.16135e+06 max 3.16135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161350 Ave neighs/atom = 790.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.713230394047, Press = 1.22006977741274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -85258.155 -85258.155 -85420.568 -85420.568 314.19845 314.19845 176912.39 176912.39 -285.63217 -285.63217 25000 -85255.382 -85255.382 -85421.449 -85421.449 321.26733 321.26733 176925.56 176925.56 -774.97458 -774.97458 Loop time of 49.812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.837 hours/ns, 20.075 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.086 | 49.086 | 49.086 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21522 | 0.21522 | 0.21522 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42476 | 0.42476 | 0.42476 | 0.0 | 0.85 Other | | 0.0864 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1615e+06 ave 3.1615e+06 max 3.1615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161498 Ave neighs/atom = 790.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.758628109398, Press = 0.0861296721622564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -85255.382 -85255.382 -85421.449 -85421.449 321.26733 321.26733 176925.56 176925.56 -774.97458 -774.97458 26000 -85264.75 -85264.75 -85422.293 -85422.293 304.77864 304.77864 176944.24 176944.24 -1517.293 -1517.293 Loop time of 48.3393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.428 hours/ns, 20.687 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.689 | 47.689 | 47.689 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18311 | 0.18311 | 0.18311 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42075 | 0.42075 | 0.42075 | 0.0 | 0.87 Other | | 0.04619 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16152e+06 ave 3.16152e+06 max 3.16152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161524 Ave neighs/atom = 790.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.702250035403, Press = 0.292758931721604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -85264.75 -85264.75 -85422.293 -85422.293 304.77864 304.77864 176944.24 176944.24 -1517.293 -1517.293 27000 -85258.908 -85258.908 -85422.043 -85422.043 315.59699 315.59699 176927.7 176927.7 -887.51216 -887.51216 Loop time of 44.5528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.376 hours/ns, 22.445 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.059 | 44.059 | 44.059 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22408 | 0.22408 | 0.22408 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24324 | 0.24324 | 0.24324 | 0.0 | 0.55 Other | | 0.02623 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16109e+06 ave 3.16109e+06 max 3.16109e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161090 Ave neighs/atom = 790.273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.675259874233, Press = 0.470206826494847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -85258.908 -85258.908 -85422.043 -85422.043 315.59699 315.59699 176927.7 176927.7 -887.51216 -887.51216 28000 -85254.754 -85254.754 -85417.041 -85417.041 313.95466 313.95466 176909.45 176909.45 -4.4187302 -4.4187302 Loop time of 40.6029 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.279 hours/ns, 24.629 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.117 | 40.117 | 40.117 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16481 | 0.16481 | 0.16481 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27503 | 0.27503 | 0.27503 | 0.0 | 0.68 Other | | 0.04609 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16134e+06 ave 3.16134e+06 max 3.16134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161344 Ave neighs/atom = 790.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.627571792902, Press = 0.372350237933883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -85254.754 -85254.754 -85417.041 -85417.041 313.95466 313.95466 176909.45 176909.45 -4.4187302 -4.4187302 29000 -85259.232 -85259.232 -85417.753 -85417.753 306.66844 306.66844 176877.69 176877.69 1075.2238 1075.2238 Loop time of 38.8698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.797 hours/ns, 25.727 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.488 | 38.488 | 38.488 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 0.65 Other | | 0.02606 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16136e+06 ave 3.16136e+06 max 3.16136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161364 Ave neighs/atom = 790.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662185228527, Press = 0.643945630718146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -85259.232 -85259.232 -85417.753 -85417.753 306.66844 306.66844 176877.69 176877.69 1075.2238 1075.2238 30000 -85256.29 -85256.29 -85417.503 -85417.503 311.87669 311.87669 176852.9 176852.9 1978.5567 1978.5567 Loop time of 33.6393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.344 hours/ns, 29.727 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.209 | 33.209 | 33.209 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14303 | 0.14303 | 0.14303 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26129 | 0.26129 | 0.26129 | 0.0 | 0.78 Other | | 0.02616 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16184e+06 ave 3.16184e+06 max 3.16184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161840 Ave neighs/atom = 790.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.692493760025, Press = 1.14411387728572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -85256.29 -85256.29 -85417.503 -85417.503 311.87669 311.87669 176852.9 176852.9 1978.5567 1978.5567 31000 -85261.032 -85261.032 -85425.11 -85425.11 317.41842 317.41842 176882.54 176882.54 573.99989 573.99989 Loop time of 34.6692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.630 hours/ns, 28.844 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.299 | 34.299 | 34.299 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22162 | 0.22162 | 0.22162 | 0.0 | 0.64 Other | | 0.04579 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16186e+06 ave 3.16186e+06 max 3.16186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161862 Ave neighs/atom = 790.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.682947445332, Press = 1.14912185447565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -85261.032 -85261.032 -85425.11 -85425.11 317.41842 317.41842 176882.54 176882.54 573.99989 573.99989 32000 -85259.101 -85259.101 -85421.948 -85421.948 315.03991 315.03991 176924.99 176924.99 -793.35308 -793.35308 Loop time of 34.8657 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.685 hours/ns, 28.681 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.276 | 34.276 | 34.276 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2628 | 0.2628 | 0.2628 | 0.0 | 0.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.86 Other | | 0.02578 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16143e+06 ave 3.16143e+06 max 3.16143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161426 Ave neighs/atom = 790.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69065712669, Press = 0.511028321798299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -85259.101 -85259.101 -85421.948 -85421.948 315.03991 315.03991 176924.99 176924.99 -793.35308 -793.35308 33000 -85256.624 -85256.624 -85420.252 -85420.252 316.54987 316.54987 176930.85 176930.85 -923.23673 -923.23673 Loop time of 31.6023 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.643 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.243 | 31.243 | 31.243 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13268 | 0.13268 | 0.13268 | 0.0 | 0.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.20082 | 0.20082 | 0.20082 | 0.0 | 0.64 Other | | 0.0259 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1612e+06 ave 3.1612e+06 max 3.1612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161198 Ave neighs/atom = 790.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.631959821317, Press = 0.142662791912335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -85256.624 -85256.624 -85420.252 -85420.252 316.54987 316.54987 176930.85 176930.85 -923.23673 -923.23673 34000 -85262.663 -85262.663 -85422.911 -85422.911 310.00879 310.00879 176959.84 176959.84 -2099.3083 -2099.3083 Loop time of 27.5916 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.664 hours/ns, 36.243 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.243 | 27.243 | 27.243 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10218 | 0.10218 | 0.10218 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22094 | 0.22094 | 0.22094 | 0.0 | 0.80 Other | | 0.02596 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16136e+06 ave 3.16136e+06 max 3.16136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161362 Ave neighs/atom = 790.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.614742948498, Press = -0.272068374403529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -85262.663 -85262.663 -85422.911 -85422.911 310.00879 310.00879 176959.84 176959.84 -2099.3083 -2099.3083 35000 -85257.006 -85257.006 -85419.851 -85419.851 315.03432 315.03432 176884.79 176884.79 730.75214 730.75214 Loop time of 30.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.861 ns/day, 8.387 hours/ns, 33.118 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.746 | 29.746 | 29.746 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26085 | 0.26085 | 0.26085 | 0.0 | 0.86 Other | | 0.06585 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16119e+06 ave 3.16119e+06 max 3.16119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161188 Ave neighs/atom = 790.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644786304394, Press = 0.441532514572667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -85257.006 -85257.006 -85419.851 -85419.851 315.03432 315.03432 176884.79 176884.79 730.75214 730.75214 36000 -85257.73 -85257.73 -85421.772 -85421.772 317.35067 317.35067 176892.65 176892.65 375.34634 375.34634 Loop time of 35.1405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.761 hours/ns, 28.457 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.735 | 34.735 | 34.735 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20201 | 0.20201 | 0.20201 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17804 | 0.17804 | 0.17804 | 0.0 | 0.51 Other | | 0.02575 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16173e+06 ave 3.16173e+06 max 3.16173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161734 Ave neighs/atom = 790.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.689996331187, Press = 0.697333985235487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -85257.73 -85257.73 -85421.772 -85421.772 317.35067 317.35067 176892.65 176892.65 375.34634 375.34634 37000 -85258.508 -85258.508 -85419.069 -85419.069 310.6168 310.6168 176915.61 176915.61 -337.16922 -337.16922 Loop time of 34.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.450 hours/ns, 29.395 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.551 | 33.551 | 33.551 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.71 Other | | 0.0629 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16138e+06 ave 3.16138e+06 max 3.16138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161376 Ave neighs/atom = 790.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.770696102645, Press = 0.43179772364591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -85258.508 -85258.508 -85419.069 -85419.069 310.6168 310.6168 176915.61 176915.61 -337.16922 -337.16922 38000 -85256.596 -85256.596 -85417.653 -85417.653 311.57679 311.57679 176946.64 176946.64 -1376.129 -1376.129 Loop time of 47.6886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.247 hours/ns, 20.969 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.011 | 47.011 | 47.011 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20509 | 0.20509 | 0.20509 | 0.0 | 0.43 Output | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.04 Modify | 0.38606 | 0.38606 | 0.38606 | 0.0 | 0.81 Other | | 0.06653 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1615e+06 ave 3.1615e+06 max 3.1615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161504 Ave neighs/atom = 790.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789763976345, Press = 0.409331138473019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -85256.596 -85256.596 -85417.653 -85417.653 311.57679 311.57679 176946.64 176946.64 -1376.129 -1376.129 39000 -85255.486 -85255.486 -85417.336 -85417.336 313.10872 313.10872 176919.63 176919.63 -394.75506 -394.75506 Loop time of 51.1944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.57 | 50.57 | 50.57 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26395 | 0.26395 | 0.26395 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33396 | 0.33396 | 0.33396 | 0.0 | 0.65 Other | | 0.02636 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16151e+06 ave 3.16151e+06 max 3.16151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161508 Ave neighs/atom = 790.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828023020135, Press = 0.216972338406413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -85255.486 -85255.486 -85417.336 -85417.336 313.10872 313.10872 176919.63 176919.63 -394.75506 -394.75506 40000 -85264.356 -85264.356 -85423.418 -85423.418 307.71668 307.71668 176896.77 176896.77 117.78756 117.78756 Loop time of 50.9191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.144 hours/ns, 19.639 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.262 | 50.262 | 50.262 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22446 | 0.22446 | 0.22446 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34603 | 0.34603 | 0.34603 | 0.0 | 0.68 Other | | 0.08672 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161570 Ave neighs/atom = 790.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797557878717, Press = 0.0503476070327734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -85264.356 -85264.356 -85423.418 -85423.418 307.71668 307.71668 176896.77 176896.77 117.78756 117.78756 41000 -85258.876 -85258.876 -85421.354 -85421.354 314.32474 314.32474 176921.71 176921.71 -657.24425 -657.24425 Loop time of 53.0312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.294 | 52.294 | 52.294 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28048 | 0.28048 | 0.28048 | 0.0 | 0.53 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.3928 | 0.3928 | 0.3928 | 0.0 | 0.74 Other | | 0.06427 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16145e+06 ave 3.16145e+06 max 3.16145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161446 Ave neighs/atom = 790.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.781808374264, Press = 0.15065300639391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -85258.876 -85258.876 -85421.354 -85421.354 314.32474 314.32474 176921.71 176921.71 -657.24425 -657.24425 42000 -85258.849 -85258.849 -85418.362 -85418.362 308.5903 308.5903 176907.75 176907.75 -31.36915 -31.36915 Loop time of 49.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.737 ns/day, 13.816 hours/ns, 20.106 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.17 | 49.17 | 49.17 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35562 | 0.35562 | 0.35562 | 0.0 | 0.72 Other | | 0.0264 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16133e+06 ave 3.16133e+06 max 3.16133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161334 Ave neighs/atom = 790.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757286070499, Press = 0.293084708880023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -85258.849 -85258.849 -85418.362 -85418.362 308.5903 308.5903 176907.75 176907.75 -31.36915 -31.36915 43000 -85260.712 -85260.712 -85420.976 -85420.976 310.04103 310.04103 176881.3 176881.3 787.21634 787.21634 Loop time of 46.5917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.942 hours/ns, 21.463 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.995 | 45.995 | 45.995 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18461 | 0.18461 | 0.18461 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34516 | 0.34516 | 0.34516 | 0.0 | 0.74 Other | | 0.06668 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16165e+06 ave 3.16165e+06 max 3.16165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161654 Ave neighs/atom = 790.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.761200428967, Press = 0.448389283410602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -85260.712 -85260.712 -85420.976 -85420.976 310.04103 310.04103 176881.3 176881.3 787.21634 787.21634 44000 -85255.991 -85255.991 -85416.382 -85416.382 310.28861 310.28861 176880.47 176880.47 1038.7313 1038.7313 Loop time of 45.6482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.680 hours/ns, 21.907 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.013 | 45.013 | 45.013 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40503 | 0.40503 | 0.40503 | 0.0 | 0.89 Other | | 0.06654 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16136e+06 ave 3.16136e+06 max 3.16136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161358 Ave neighs/atom = 790.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.713886405128, Press = 0.511195644671805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -85255.991 -85255.991 -85416.382 -85416.382 310.28861 310.28861 176880.47 176880.47 1038.7313 1038.7313 45000 -85259.114 -85259.114 -85420.805 -85420.805 312.80154 312.80154 176926.65 176926.65 -800.25302 -800.25302 Loop time of 45.7851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.841 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.126 | 45.126 | 45.126 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41719 | 0.41719 | 0.41719 | 0.0 | 0.91 Other | | 0.02689 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16183e+06 ave 3.16183e+06 max 3.16183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161826 Ave neighs/atom = 790.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.735216198994, Press = 0.596707758291569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -85259.114 -85259.114 -85420.805 -85420.805 312.80154 312.80154 176926.65 176926.65 -800.25302 -800.25302 46000 -85253.023 -85253.023 -85415.24 -85415.24 313.81964 313.81964 176970.24 176970.24 -2092.0924 -2092.0924 Loop time of 45.7299 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.703 hours/ns, 21.868 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.061 | 45.061 | 45.061 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20454 | 0.20454 | 0.20454 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41736 | 0.41736 | 0.41736 | 0.0 | 0.91 Other | | 0.04659 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16124e+06 ave 3.16124e+06 max 3.16124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161238 Ave neighs/atom = 790.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.792655333173, Press = 0.264537140652657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -85253.023 -85253.023 -85415.24 -85415.24 313.81964 313.81964 176970.24 176970.24 -2092.0924 -2092.0924 47000 -85259.909 -85259.909 -85421.616 -85421.616 312.83376 312.83376 176915.11 176915.11 -427.02925 -427.02925 Loop time of 47.9017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.306 hours/ns, 20.876 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.285 | 47.285 | 47.285 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1236 | 0.1236 | 0.1236 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44687 | 0.44687 | 0.44687 | 0.0 | 0.93 Other | | 0.04659 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16123e+06 ave 3.16123e+06 max 3.16123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161234 Ave neighs/atom = 790.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.826944658582, Press = -0.00682338186971419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -85259.909 -85259.909 -85421.616 -85421.616 312.83376 312.83376 176915.11 176915.11 -427.02925 -427.02925 48000 -85263.225 -85263.225 -85420.285 -85420.285 303.84359 303.84359 176933.38 176933.38 -1045.6863 -1045.6863 Loop time of 51.5454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.676 ns/day, 14.318 hours/ns, 19.400 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.015 | 51.015 | 51.015 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16419 | 0.16419 | 0.16419 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30963 | 0.30963 | 0.30963 | 0.0 | 0.60 Other | | 0.05661 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16116e+06 ave 3.16116e+06 max 3.16116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161164 Ave neighs/atom = 790.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840650426799, Press = 0.133535151016928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -85263.225 -85263.225 -85420.285 -85420.285 303.84359 303.84359 176933.38 176933.38 -1045.6863 -1045.6863 49000 -85256.798 -85256.798 -85416.87 -85416.87 309.66994 309.66994 176922.62 176922.62 -482.91517 -482.91517 Loop time of 50.3634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.716 ns/day, 13.990 hours/ns, 19.856 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.803 | 49.803 | 49.803 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34876 | 0.34876 | 0.34876 | 0.0 | 0.69 Other | | 0.04695 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16148e+06 ave 3.16148e+06 max 3.16148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161480 Ave neighs/atom = 790.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.817116664961, Press = 0.127088912049935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -85256.798 -85256.798 -85416.87 -85416.87 309.66994 309.66994 176922.62 176922.62 -482.91517 -482.91517 50000 -85267.25 -85267.25 -85426.785 -85426.785 308.63054 308.63054 176967.51 176967.51 -2569.8426 -2569.8426 Loop time of 52.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.605 hours/ns, 19.020 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.715 | 51.715 | 51.715 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29515 | 0.29515 | 0.29515 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43947 | 0.43947 | 0.43947 | 0.0 | 0.84 Other | | 0.1269 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16127e+06 ave 3.16127e+06 max 3.16127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161274 Ave neighs/atom = 790.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.783180478399, Press = -0.0183525236797531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -85267.25 -85267.25 -85426.785 -85426.785 308.63054 308.63054 176967.51 176967.51 -2569.8426 -2569.8426 51000 -85257.652 -85257.652 -85419.738 -85419.738 313.56501 313.56501 176904.37 176904.37 48.534393 48.534393 Loop time of 58.8649 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.351 hours/ns, 16.988 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.966 | 57.966 | 57.966 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30494 | 0.30494 | 0.30494 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52765 | 0.52765 | 0.52765 | 0.0 | 0.90 Other | | 0.06648 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16098e+06 ave 3.16098e+06 max 3.16098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3160984 Ave neighs/atom = 790.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.766669145167, Press = 0.00996018693237846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -85257.652 -85257.652 -85419.738 -85419.738 313.56501 313.56501 176904.37 176904.37 48.534393 48.534393 52000 -85264.375 -85264.375 -85424.202 -85424.202 309.19634 309.19634 176856.42 176856.42 1523.792 1523.792 Loop time of 56.7376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.523 ns/day, 15.760 hours/ns, 17.625 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.016 | 56.016 | 56.016 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26403 | 0.26403 | 0.26403 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37059 | 0.37059 | 0.37059 | 0.0 | 0.65 Other | | 0.08665 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1611e+06 ave 3.1611e+06 max 3.1611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161096 Ave neighs/atom = 790.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.745688156185, Press = -0.077006061555261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -85264.375 -85264.375 -85424.202 -85424.202 309.19634 309.19634 176856.42 176856.42 1523.792 1523.792 53000 -85257.308 -85257.308 -85417.679 -85417.679 310.24975 310.24975 176856.5 176856.5 1830.3455 1830.3455 Loop time of 54.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.218 hours/ns, 18.254 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.097 | 54.097 | 54.097 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22342 | 0.22342 | 0.22342 | 0.0 | 0.41 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.36331 | 0.36331 | 0.36331 | 0.0 | 0.66 Other | | 0.1004 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16151e+06 ave 3.16151e+06 max 3.16151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161510 Ave neighs/atom = 790.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.732087710578, Press = 0.307375637050718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -85257.308 -85257.308 -85417.679 -85417.679 310.24975 310.24975 176856.5 176856.5 1830.3455 1830.3455 54000 -85260.07 -85260.07 -85422.277 -85422.277 313.8003 313.8003 176877.22 176877.22 884.83831 884.83831 Loop time of 52.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.632 hours/ns, 18.985 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.91 | 51.91 | 51.91 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32638 | 0.32638 | 0.32638 | 0.0 | 0.62 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40994 | 0.40994 | 0.40994 | 0.0 | 0.78 Other | | 0.02667 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16185e+06 ave 3.16185e+06 max 3.16185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161850 Ave neighs/atom = 790.462 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.736159480598, Press = 0.475670126423251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -85260.07 -85260.07 -85422.277 -85422.277 313.8003 313.8003 176877.22 176877.22 884.83831 884.83831 55000 -85254.049 -85254.049 -85419.075 -85419.075 319.25356 319.25356 176934.55 176934.55 -989.19183 -989.19183 Loop time of 53.7017 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.917 hours/ns, 18.621 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.102 | 53.102 | 53.102 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28525 | 0.28525 | 0.28525 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26745 | 0.26745 | 0.26745 | 0.0 | 0.50 Other | | 0.04655 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16129e+06 ave 3.16129e+06 max 3.16129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161288 Ave neighs/atom = 790.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.741444083903, Press = 0.257456832628626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -85254.049 -85254.049 -85419.075 -85419.075 319.25356 319.25356 176934.55 176934.55 -989.19183 -989.19183 56000 -85258.196 -85258.196 -85416.921 -85416.921 307.0652 307.0652 176958.72 176958.72 -1784.4197 -1784.4197 Loop time of 49.5491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.744 ns/day, 13.764 hours/ns, 20.182 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.88 | 48.88 | 48.88 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42843 | 0.42843 | 0.42843 | 0.0 | 0.86 Other | | 0.04662 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1613e+06 ave 3.1613e+06 max 3.1613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161302 Ave neighs/atom = 790.326 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.748490297818, Press = 0.179579953156799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -85258.196 -85258.196 -85416.921 -85416.921 307.0652 307.0652 176958.72 176958.72 -1784.4197 -1784.4197 57000 -85263.14 -85263.14 -85421.676 -85421.676 306.69888 306.69888 176922.55 176922.55 -719.90738 -719.90738 Loop time of 49.2076 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.669 hours/ns, 20.322 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.563 | 48.563 | 48.563 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26798 | 0.26798 | 0.26798 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31049 | 0.31049 | 0.31049 | 0.0 | 0.63 Other | | 0.06646 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16106e+06 ave 3.16106e+06 max 3.16106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161058 Ave neighs/atom = 790.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740361331441, Press = 0.0486777254192657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -85263.14 -85263.14 -85421.676 -85421.676 306.69888 306.69888 176922.55 176922.55 -719.90738 -719.90738 58000 -85256.048 -85256.048 -85419.059 -85419.059 315.35698 315.35698 176898.07 176898.07 303.69295 303.69295 Loop time of 48.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.578 hours/ns, 20.457 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.303 | 48.303 | 48.303 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26385 | 0.26385 | 0.26385 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26835 | 0.26835 | 0.26835 | 0.0 | 0.55 Other | | 0.04646 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16124e+06 ave 3.16124e+06 max 3.16124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161236 Ave neighs/atom = 790.309 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.716870961205, Press = 0.115480801275947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -85256.048 -85256.048 -85419.059 -85419.059 315.35698 315.35698 176898.07 176898.07 303.69295 303.69295 59000 -85262.895 -85262.895 -85422.174 -85422.174 308.13574 308.13574 176927.84 176927.84 -930.53652 -930.53652 Loop time of 47.6335 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.232 hours/ns, 20.994 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.976 | 46.976 | 46.976 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36772 | 0.36772 | 0.36772 | 0.0 | 0.77 Other | | 0.08631 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16162e+06 ave 3.16162e+06 max 3.16162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161620 Ave neighs/atom = 790.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.695944575147, Press = 0.0138007134904686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -85262.895 -85262.895 -85422.174 -85422.174 308.13574 308.13574 176927.84 176927.84 -930.53652 -930.53652 60000 -85258.907 -85258.907 -85421.778 -85421.778 315.08548 315.08548 176915.25 176915.25 -442.31159 -442.31159 Loop time of 46.0987 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.805 hours/ns, 21.693 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.42 | 45.42 | 45.42 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24393 | 0.24393 | 0.24393 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36805 | 0.36805 | 0.36805 | 0.0 | 0.80 Other | | 0.0666 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16126e+06 ave 3.16126e+06 max 3.16126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161256 Ave neighs/atom = 790.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.717207365581, Press = 0.188927772473683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -85258.907 -85258.907 -85421.778 -85421.778 315.08548 315.08548 176915.25 176915.25 -442.31159 -442.31159 61000 -85257.697 -85257.697 -85421.012 -85421.012 315.94354 315.94354 176929.19 176929.19 -900.56784 -900.56784 Loop time of 41.923 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.645 hours/ns, 23.853 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.465 | 41.465 | 41.465 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16353 | 0.16353 | 0.16353 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26733 | 0.26733 | 0.26733 | 0.0 | 0.64 Other | | 0.02656 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16116e+06 ave 3.16116e+06 max 3.16116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161162 Ave neighs/atom = 790.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.709343053298, Press = 0.0442183135962725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -85257.697 -85257.697 -85421.012 -85421.012 315.94354 315.94354 176929.19 176929.19 -900.56784 -900.56784 62000 -85263.088 -85263.088 -85422.816 -85422.816 309.00416 309.00416 176902.89 176902.89 -70.408883 -70.408883 Loop time of 44.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.945 ns/day, 12.341 hours/ns, 22.508 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.745 | 43.745 | 43.745 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27283 | 0.27283 | 0.27283 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36576 | 0.36576 | 0.36576 | 0.0 | 0.82 Other | | 0.04614 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16124e+06 ave 3.16124e+06 max 3.16124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161242 Ave neighs/atom = 790.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.709284688169, Press = 0.14064891141066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -85263.088 -85263.088 -85422.816 -85422.816 309.00416 309.00416 176902.89 176902.89 -70.408883 -70.408883 63000 -85257.334 -85257.334 -85419.654 -85419.654 314.01839 314.01839 176901.46 176901.46 148.22354 148.22354 Loop time of 50.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.907 hours/ns, 19.973 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.425 | 49.425 | 49.425 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22359 | 0.22359 | 0.22359 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34555 | 0.34555 | 0.34555 | 0.0 | 0.69 Other | | 0.07284 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16129e+06 ave 3.16129e+06 max 3.16129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161288 Ave neighs/atom = 790.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.690242197125, Press = 0.118393400030894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -85257.334 -85257.334 -85419.654 -85419.654 314.01839 314.01839 176901.46 176901.46 148.22354 148.22354 64000 -85262.113 -85262.113 -85423.034 -85423.034 311.31344 311.31344 176897 176897 130.32469 130.32469 Loop time of 52.6224 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.617 hours/ns, 19.003 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.099 | 52.099 | 52.099 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25461 | 0.25461 | 0.25461 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.46 Other | | 0.02611 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1614e+06 ave 3.1614e+06 max 3.1614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161400 Ave neighs/atom = 790.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671057933576, Press = 0.132163242011881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -85262.113 -85262.113 -85423.034 -85423.034 311.31344 311.31344 176897 176897 130.32469 130.32469 65000 -85256.637 -85256.637 -85420.066 -85420.066 316.16362 316.16362 176931.87 176931.87 -949.67975 -949.67975 Loop time of 50.1726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.937 hours/ns, 19.931 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.514 | 49.514 | 49.514 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2759 | 0.2759 | 0.2759 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35571 | 0.35571 | 0.35571 | 0.0 | 0.71 Other | | 0.02644 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16117e+06 ave 3.16117e+06 max 3.16117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161170 Ave neighs/atom = 790.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.678951470769, Press = 0.138635669621763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -85256.637 -85256.637 -85420.066 -85420.066 316.16362 316.16362 176931.87 176931.87 -949.67975 -949.67975 66000 -85258.158 -85258.158 -85418.751 -85418.751 310.67759 310.67759 176921 176921 -508.81434 -508.81434 Loop time of 48.8024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.556 hours/ns, 20.491 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.251 | 48.251 | 48.251 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19781 | 0.19781 | 0.19781 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28713 | 0.28713 | 0.28713 | 0.0 | 0.59 Other | | 0.06622 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1613e+06 ave 3.1613e+06 max 3.1613e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161300 Ave neighs/atom = 790.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.690271493143, Press = 0.116325763314747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -85258.158 -85258.158 -85418.751 -85418.751 310.67759 310.67759 176921 176921 -508.81434 -508.81434 67000 -85255.692 -85255.692 -85418.495 -85418.495 314.95264 314.95264 176913.58 176913.58 -226.63693 -226.63693 Loop time of 48.1635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.379 hours/ns, 20.763 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.409 | 47.409 | 47.409 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23393 | 0.23393 | 0.23393 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45408 | 0.45408 | 0.45408 | 0.0 | 0.94 Other | | 0.06646 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16132e+06 ave 3.16132e+06 max 3.16132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161318 Ave neighs/atom = 790.33 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.734408594056, Press = 0.282368474892119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -85255.692 -85255.692 -85418.495 -85418.495 314.95264 314.95264 176913.58 176913.58 -226.63693 -226.63693 68000 -85256.206 -85256.206 -85419.964 -85419.964 316.79995 316.79995 176939.08 176939.08 -1200.9549 -1200.9549 Loop time of 48.316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.788 ns/day, 13.421 hours/ns, 20.697 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.669 | 47.669 | 47.669 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3332 | 0.3332 | 0.3332 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28694 | 0.28694 | 0.28694 | 0.0 | 0.59 Other | | 0.02636 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16145e+06 ave 3.16145e+06 max 3.16145e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161452 Ave neighs/atom = 790.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.740314949998, Press = 0.192512973784207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -85256.206 -85256.206 -85419.964 -85419.964 316.79995 316.79995 176939.08 176939.08 -1200.9549 -1200.9549 69000 -85262.996 -85262.996 -85423.964 -85423.964 311.4019 311.4019 176906.59 176906.59 -251.40701 -251.40701 Loop time of 47.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.145 hours/ns, 21.131 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.653 | 46.653 | 46.653 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27952 | 0.27952 | 0.27952 | 0.0 | 0.59 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.3643 | 0.3643 | 0.3643 | 0.0 | 0.77 Other | | 0.02637 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16117e+06 ave 3.16117e+06 max 3.16117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161172 Ave neighs/atom = 790.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.7505868629, Press = -0.0235003359074211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -85262.996 -85262.996 -85423.964 -85423.964 311.4019 311.4019 176906.59 176906.59 -251.40701 -251.40701 70000 -85260.035 -85260.035 -85421.379 -85421.379 312.12936 312.12936 176841.31 176841.31 2202.1736 2202.1736 Loop time of 43.8682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.186 hours/ns, 22.796 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.272 | 43.272 | 43.272 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2313 | 0.2313 | 0.2313 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31805 | 0.31805 | 0.31805 | 0.0 | 0.73 Other | | 0.0463 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16122e+06 ave 3.16122e+06 max 3.16122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161224 Ave neighs/atom = 790.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.762311766885, Press = 0.126787538943043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -85260.035 -85260.035 -85421.379 -85421.379 312.12936 312.12936 176841.31 176841.31 2202.1736 2202.1736 71000 -85253.178 -85253.178 -85416.45 -85416.45 315.86027 315.86027 176852.23 176852.23 2053.6564 2053.6564 Loop time of 40.7357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.121 ns/day, 11.315 hours/ns, 24.549 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.12 | 40.12 | 40.12 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22313 | 0.22313 | 0.22313 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30649 | 0.30649 | 0.30649 | 0.0 | 0.75 Other | | 0.0864 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161570 Ave neighs/atom = 790.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.786380506246, Press = 0.353499745485672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -85253.178 -85253.178 -85416.45 -85416.45 315.86027 315.86027 176852.23 176852.23 2053.6564 2053.6564 72000 -85259.14 -85259.14 -85422.022 -85422.022 315.10578 315.10578 176891.59 176891.59 380.59945 380.59945 Loop time of 38.8496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.792 hours/ns, 25.740 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.334 | 38.334 | 38.334 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20268 | 0.20268 | 0.20268 | 0.0 | 0.52 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26614 | 0.26614 | 0.26614 | 0.0 | 0.69 Other | | 0.047 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16209e+06 ave 3.16209e+06 max 3.16209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162092 Ave neighs/atom = 790.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82010147797, Press = 0.258901565048619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -85259.14 -85259.14 -85422.022 -85422.022 315.10578 315.10578 176891.59 176891.59 380.59945 380.59945 73000 -85254.944 -85254.944 -85418.314 -85418.314 316.05067 316.05067 176940.39 176940.39 -1167.8205 -1167.8205 Loop time of 39.3408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.196 ns/day, 10.928 hours/ns, 25.419 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.821 | 38.821 | 38.821 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10336 | 0.10336 | 0.10336 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37046 | 0.37046 | 0.37046 | 0.0 | 0.94 Other | | 0.04622 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16128e+06 ave 3.16128e+06 max 3.16128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161284 Ave neighs/atom = 790.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.839239042463, Press = 0.151551030541003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -85254.944 -85254.944 -85418.314 -85418.314 316.05067 316.05067 176940.39 176940.39 -1167.8205 -1167.8205 74000 -85261.585 -85261.585 -85420.573 -85420.573 307.57294 307.57294 176925.54 176925.54 -781.81725 -781.81725 Loop time of 38.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.739 hours/ns, 25.867 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.113 | 38.113 | 38.113 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14376 | 0.14376 | 0.14376 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35579 | 0.35579 | 0.35579 | 0.0 | 0.92 Other | | 0.04661 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16131e+06 ave 3.16131e+06 max 3.16131e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161314 Ave neighs/atom = 790.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.844763025463, Press = 0.0619756501174904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -85261.585 -85261.585 -85420.573 -85420.573 307.57294 307.57294 176925.54 176925.54 -781.81725 -781.81725 75000 -85257.635 -85257.635 -85419.116 -85419.116 312.39556 312.39556 176920.09 176920.09 -504.26143 -504.26143 Loop time of 41.3226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.478 hours/ns, 24.200 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.767 | 40.767 | 40.767 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22369 | 0.22369 | 0.22369 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2852 | 0.2852 | 0.2852 | 0.0 | 0.69 Other | | 0.04625 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16125e+06 ave 3.16125e+06 max 3.16125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161250 Ave neighs/atom = 790.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846756145924, Press = 0.0593139514614656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -85257.635 -85257.635 -85419.116 -85419.116 312.39556 312.39556 176920.09 176920.09 -504.26143 -504.26143 76000 -85260.154 -85260.154 -85423.174 -85423.174 315.37376 315.37376 176823.04 176823.04 2770.3403 2770.3403 Loop time of 35.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.504 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.71 | 34.71 | 34.71 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12531 | 0.12531 | 0.12531 | 0.0 | 0.36 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22119 | 0.22119 | 0.22119 | 0.0 | 0.63 Other | | 0.02615 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161566 Ave neighs/atom = 790.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864126220248, Press = 0.0443517628221448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -85260.154 -85260.154 -85423.174 -85423.174 315.37376 315.37376 176823.04 176823.04 2770.3403 2770.3403 77000 -85261.336 -85261.336 -85424.43 -85424.43 315.51651 315.51651 176851.96 176851.96 1682.3667 1682.3667 Loop time of 32.4469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.663 ns/day, 9.013 hours/ns, 30.820 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.031 | 32.031 | 32.031 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12407 | 0.12407 | 0.12407 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24575 | 0.24575 | 0.24575 | 0.0 | 0.76 Other | | 0.04627 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16203e+06 ave 3.16203e+06 max 3.16203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162034 Ave neighs/atom = 790.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883705856145, Press = 0.220643104282517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -85261.336 -85261.336 -85424.43 -85424.43 315.51651 315.51651 176851.96 176851.96 1682.3667 1682.3667 78000 -85258.593 -85258.593 -85419.206 -85419.206 310.7162 310.7162 176929.73 176929.73 -858.11759 -858.11759 Loop time of 35.3404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.817 hours/ns, 28.296 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.906 | 34.906 | 34.906 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1026 | 0.1026 | 0.1026 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26529 | 0.26529 | 0.26529 | 0.0 | 0.75 Other | | 0.06602 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16166e+06 ave 3.16166e+06 max 3.16166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161656 Ave neighs/atom = 790.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861514028562, Press = 0.244778902983074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -85258.593 -85258.593 -85419.206 -85419.206 310.7162 310.7162 176929.73 176929.73 -858.11759 -858.11759 79000 -85262.463 -85262.463 -85419.786 -85419.786 304.35029 304.35029 176932.48 176932.48 -1003.9044 -1003.9044 Loop time of 30.5446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.485 hours/ns, 32.739 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.091 | 30.091 | 30.091 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14243 | 0.14243 | 0.14243 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24476 | 0.24476 | 0.24476 | 0.0 | 0.80 Other | | 0.06615 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16162e+06 ave 3.16162e+06 max 3.16162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161618 Ave neighs/atom = 790.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.856366523584, Press = 0.140468818534978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -85262.463 -85262.463 -85419.786 -85419.786 304.35029 304.35029 176932.48 176932.48 -1003.9044 -1003.9044 80000 -85257.89 -85257.89 -85420.273 -85420.273 314.13967 314.13967 176919.01 176919.01 -510.24304 -510.24304 Loop time of 30.4694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.464 hours/ns, 32.820 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.106 | 30.106 | 30.106 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 0.61 Other | | 0.05601 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16144e+06 ave 3.16144e+06 max 3.16144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161444 Ave neighs/atom = 790.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.853128116208, Press = -0.0162758774213663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -85257.89 -85257.89 -85420.273 -85420.273 314.13967 314.13967 176919.01 176919.01 -510.24304 -510.24304 81000 -85260.061 -85260.061 -85420.797 -85420.797 310.95513 310.95513 176894.33 176894.33 334.575 334.575 Loop time of 26.5324 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.370 hours/ns, 37.690 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.177 | 26.177 | 26.177 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22471 | 0.22471 | 0.22471 | 0.0 | 0.85 Other | | 0.02642 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16144e+06 ave 3.16144e+06 max 3.16144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161444 Ave neighs/atom = 790.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859113890595, Press = -0.00749028395225893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -85260.061 -85260.061 -85420.797 -85420.797 310.95513 310.95513 176894.33 176894.33 334.575 334.575 82000 -85253.973 -85253.973 -85418.821 -85418.821 318.91033 318.91033 176880.88 176880.88 927.59409 927.59409 Loop time of 23.695 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.203 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.401 | 23.401 | 23.401 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.103 | 0.103 | 0.103 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16469 | 0.16469 | 0.16469 | 0.0 | 0.70 Other | | 0.02618 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1616e+06 ave 3.1616e+06 max 3.1616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161602 Ave neighs/atom = 790.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87889920677, Press = 0.0858336732891735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -85253.973 -85253.973 -85418.821 -85418.821 318.91033 318.91033 176880.88 176880.88 927.59409 927.59409 83000 -85258.62 -85258.62 -85419.122 -85419.122 310.50257 310.50257 176872.97 176872.97 1174.8352 1174.8352 Loop time of 24.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 3.458 ns/day, 6.941 hours/ns, 40.021 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.633 | 24.633 | 24.633 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12366 | 0.12366 | 0.12366 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20408 | 0.20408 | 0.20408 | 0.0 | 0.82 Other | | 0.0262 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16174e+06 ave 3.16174e+06 max 3.16174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161740 Ave neighs/atom = 790.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882392673218, Press = 0.0389075844040297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -85258.62 -85258.62 -85419.122 -85419.122 310.50257 310.50257 176872.97 176872.97 1174.8352 1174.8352 84000 -85256.848 -85256.848 -85416.799 -85416.799 309.43516 309.43516 176832.12 176832.12 2738.875 2738.875 Loop time of 22.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.851 ns/day, 6.232 hours/ns, 44.571 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.146 | 22.146 | 22.146 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 0.72 Other | | 0.02609 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16188e+06 ave 3.16188e+06 max 3.16188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161876 Ave neighs/atom = 790.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869514649364, Press = 0.188014873069148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -85256.848 -85256.848 -85416.799 -85416.799 309.43516 309.43516 176832.12 176832.12 2738.875 2738.875 85000 -85259.773 -85259.773 -85422.53 -85422.53 314.86595 314.86595 176861.88 176861.88 1417.1021 1417.1021 Loop time of 22.601 on 1 procs for 1000 steps with 4000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.246 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.306 | 22.306 | 22.306 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10295 | 0.10295 | 0.10295 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.74 Other | | 0.02614 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16226e+06 ave 3.16226e+06 max 3.16226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3162262 Ave neighs/atom = 790.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845249192755, Press = 0.156477220224586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -85259.773 -85259.773 -85422.53 -85422.53 314.86595 314.86595 176861.88 176861.88 1417.1021 1417.1021 86000 -85262.098 -85262.098 -85421.917 -85421.917 309.18102 309.18102 176851.72 176851.72 1790.7527 1790.7527 Loop time of 22.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 3.851 ns/day, 6.232 hours/ns, 44.571 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.144 | 22.144 | 22.144 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.72 Other | | 0.02661 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16166e+06 ave 3.16166e+06 max 3.16166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161658 Ave neighs/atom = 790.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845007304997, Press = 0.151387061655031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -85262.098 -85262.098 -85421.917 -85421.917 309.18102 309.18102 176851.72 176851.72 1790.7527 1790.7527 87000 -85258.181 -85258.181 -85421.439 -85421.439 315.83349 315.83349 176839.63 176839.63 2266.7964 2266.7964 Loop time of 32.3213 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.939 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.949 | 31.949 | 31.949 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18236 | 0.18236 | 0.18236 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.51 Other | | 0.02605 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16197e+06 ave 3.16197e+06 max 3.16197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161966 Ave neighs/atom = 790.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865061281587, Press = 0.311668346007401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -85258.181 -85258.181 -85421.439 -85421.439 315.83349 315.83349 176839.63 176839.63 2266.7964 2266.7964 88000 -85252.939 -85252.939 -85418.756 -85418.756 320.78504 320.78504 176892.68 176892.68 519.08088 519.08088 Loop time of 39.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.026 hours/ns, 25.192 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.22 | 39.22 | 39.22 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18328 | 0.18328 | 0.18328 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26553 | 0.26553 | 0.26553 | 0.0 | 0.67 Other | | 0.02661 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16167e+06 ave 3.16167e+06 max 3.16167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161668 Ave neighs/atom = 790.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881577540831, Press = 0.217566186319284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -85252.939 -85252.939 -85418.756 -85418.756 320.78504 320.78504 176892.68 176892.68 519.08088 519.08088 89000 -85261.069 -85261.069 -85419.855 -85419.855 307.18236 307.18236 176963.11 176963.11 -2082.2072 -2082.2072 Loop time of 40.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.156 ns/day, 11.132 hours/ns, 24.953 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.581 | 39.581 | 39.581 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18284 | 0.18284 | 0.18284 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2862 | 0.2862 | 0.2862 | 0.0 | 0.71 Other | | 0.02594 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16176e+06 ave 3.16176e+06 max 3.16176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161760 Ave neighs/atom = 790.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902708044528, Press = -0.0515749266064485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -85261.069 -85261.069 -85419.855 -85419.855 307.18236 307.18236 176963.11 176963.11 -2082.2072 -2082.2072 90000 -85261.102 -85261.102 -85422.557 -85422.557 312.34596 312.34596 176939.22 176939.22 -1346.2209 -1346.2209 Loop time of 42.8458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.902 hours/ns, 23.340 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.22 | 42.22 | 42.22 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24305 | 0.24305 | 0.24305 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33628 | 0.33628 | 0.33628 | 0.0 | 0.78 Other | | 0.04639 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16139e+06 ave 3.16139e+06 max 3.16139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161392 Ave neighs/atom = 790.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907554960744, Press = -0.185489428156278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -85261.102 -85261.102 -85422.557 -85422.557 312.34596 312.34596 176939.22 176939.22 -1346.2209 -1346.2209 91000 -85258.734 -85258.734 -85418.96 -85418.96 309.96763 309.96763 176880.41 176880.41 924.48013 924.48013 Loop time of 36.3457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.377 ns/day, 10.096 hours/ns, 27.514 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.873 | 35.873 | 35.873 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14226 | 0.14226 | 0.14226 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.73 Other | | 0.06596 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16133e+06 ave 3.16133e+06 max 3.16133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161332 Ave neighs/atom = 790.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896076720669, Press = 0.106206749198313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -85258.734 -85258.734 -85418.96 -85418.96 309.96763 309.96763 176880.41 176880.41 924.48013 924.48013 92000 -85259.343 -85259.343 -85421.714 -85421.714 314.11704 314.11704 176910.57 176910.57 -274.355 -274.355 Loop time of 38.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.275 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.623 | 37.623 | 37.623 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15493 | 0.15493 | 0.15493 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23513 | 0.23513 | 0.23513 | 0.0 | 0.62 Other | | 0.04583 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16153e+06 ave 3.16153e+06 max 3.16153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161526 Ave neighs/atom = 790.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918600772547, Press = 0.0973930363589792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -85259.343 -85259.343 -85421.714 -85421.714 314.11704 314.11704 176910.57 176910.57 -274.355 -274.355 93000 -85255.922 -85255.922 -85416.841 -85416.841 311.30879 311.30879 176924.9 176924.9 -559.22505 -559.22505 Loop time of 39.8257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.063 hours/ns, 25.109 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.231 | 39.231 | 39.231 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1824 | 0.1824 | 0.1824 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34659 | 0.34659 | 0.34659 | 0.0 | 0.87 Other | | 0.06606 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16139e+06 ave 3.16139e+06 max 3.16139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161386 Ave neighs/atom = 790.346 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.924982613751, Press = 0.0434368132102206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -85255.922 -85255.922 -85416.841 -85416.841 311.30879 311.30879 176924.9 176924.9 -559.22505 -559.22505 94000 -85260.485 -85260.485 -85422.693 -85422.693 313.80103 313.80103 176912.2 176912.2 -385.87606 -385.87606 Loop time of 39.433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.954 hours/ns, 25.359 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.895 | 38.895 | 38.895 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36796 | 0.36796 | 0.36796 | 0.0 | 0.93 Other | | 0.04612 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16154e+06 ave 3.16154e+06 max 3.16154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161540 Ave neighs/atom = 790.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902744101069, Press = -0.0211809911779904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -85260.485 -85260.485 -85422.693 -85422.693 313.80103 313.80103 176912.2 176912.2 -385.87606 -385.87606 95000 -85259.386 -85259.386 -85422.114 -85422.114 314.80779 314.80779 176897.43 176897.43 170.24115 170.24115 Loop time of 40.3387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.834 | 39.834 | 39.834 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22321 | 0.22321 | 0.22321 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25486 | 0.25486 | 0.25486 | 0.0 | 0.63 Other | | 0.02636 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16134e+06 ave 3.16134e+06 max 3.16134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161342 Ave neighs/atom = 790.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904308147874, Press = 0.0865772667947415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -85259.386 -85259.386 -85422.114 -85422.114 314.80779 314.80779 176897.43 176897.43 170.24115 170.24115 96000 -85260.63 -85260.63 -85422.638 -85422.638 313.4149 313.4149 176873.97 176873.97 989.45165 989.45165 Loop time of 36.8631 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.240 hours/ns, 27.127 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.337 | 36.337 | 36.337 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28596 | 0.28596 | 0.28596 | 0.0 | 0.78 Other | | 0.08629 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16138e+06 ave 3.16138e+06 max 3.16138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161376 Ave neighs/atom = 790.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.879816194899, Press = 0.136693286034688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -85260.63 -85260.63 -85422.638 -85422.638 313.4149 313.4149 176873.97 176873.97 989.45165 989.45165 97000 -85261.109 -85261.109 -85421.795 -85421.795 310.85688 310.85688 176901.51 176901.51 29.214243 29.214243 Loop time of 32.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.692 ns/day, 8.914 hours/ns, 31.163 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.635 | 31.635 | 31.635 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14332 | 0.14332 | 0.14332 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.77 Other | | 0.06592 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16158e+06 ave 3.16158e+06 max 3.16158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161578 Ave neighs/atom = 790.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87798474422, Press = 0.224116496096351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -85261.109 -85261.109 -85421.795 -85421.795 310.85688 310.85688 176901.51 176901.51 29.214243 29.214243 98000 -85258.885 -85258.885 -85419.127 -85419.127 309.99978 309.99978 176943.1 176943.1 -1329.3382 -1329.3382 Loop time of 35.534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.431 ns/day, 9.871 hours/ns, 28.142 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.049 | 35.049 | 35.049 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24424 | 0.24424 | 0.24424 | 0.0 | 0.69 Other | | 0.04606 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16127e+06 ave 3.16127e+06 max 3.16127e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161268 Ave neighs/atom = 790.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867796036348, Press = 0.142029680211713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -85258.885 -85258.885 -85419.127 -85419.127 309.99978 309.99978 176943.1 176943.1 -1329.3382 -1329.3382 99000 -85261.1 -85261.1 -85420.043 -85420.043 307.48518 307.48518 176971.67 176971.67 -2390.4187 -2390.4187 Loop time of 33.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.790 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.106 | 33.106 | 33.106 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26389 | 0.26389 | 0.26389 | 0.0 | 0.79 Other | | 0.04587 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16144e+06 ave 3.16144e+06 max 3.16144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161436 Ave neighs/atom = 790.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873601666599, Press = 0.0182043589135937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -85261.1 -85261.1 -85420.043 -85420.043 307.48518 307.48518 176971.67 176971.67 -2390.4187 -2390.4187 100000 -85256.068 -85256.068 -85416.159 -85416.159 309.70678 309.70678 176907.89 176907.89 65.733439 65.733439 Loop time of 33.5607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.322 hours/ns, 29.797 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.128 | 33.128 | 33.128 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26397 | 0.26397 | 0.26397 | 0.0 | 0.79 Other | | 0.04616 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16116e+06 ave 3.16116e+06 max 3.16116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161156 Ave neighs/atom = 790.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861627417503, Press = 0.0190508055593902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -85256.068 -85256.068 -85416.159 -85416.159 309.70678 309.70678 176907.89 176907.89 65.733439 65.733439 101000 -85256.588 -85256.588 -85418.4 -85418.4 313.03645 313.03645 176886.53 176886.53 731.39253 731.39253 Loop time of 30.2546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.404 hours/ns, 33.053 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.861 | 29.861 | 29.861 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20485 | 0.20485 | 0.20485 | 0.0 | 0.68 Other | | 0.02643 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16165e+06 ave 3.16165e+06 max 3.16165e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161650 Ave neighs/atom = 790.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846526342936, Press = 0.00173890135954513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -85256.588 -85256.588 -85418.4 -85418.4 313.03645 313.03645 176886.53 176886.53 731.39253 731.39253 102000 -85259.507 -85259.507 -85417.893 -85417.893 306.40892 306.40892 176839.87 176839.87 2399.786 2399.786 Loop time of 26.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.248 ns/day, 7.390 hours/ns, 37.588 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.269 | 26.269 | 26.269 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12528 | 0.12528 | 0.12528 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.69 Other | | 0.02609 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16159e+06 ave 3.16159e+06 max 3.16159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161588 Ave neighs/atom = 790.397 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829394908715, Press = 0.183504523768418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -85259.507 -85259.507 -85417.893 -85417.893 306.40892 306.40892 176839.87 176839.87 2399.786 2399.786 103000 -85260.248 -85260.248 -85421.553 -85421.553 312.05536 312.05536 176885.98 176885.98 586.75662 586.75662 Loop time of 34.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.654 hours/ns, 28.774 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.377 | 34.377 | 34.377 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20576 | 0.20576 | 0.20576 | 0.0 | 0.59 Other | | 0.04656 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16191e+06 ave 3.16191e+06 max 3.16191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161906 Ave neighs/atom = 790.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822397108811, Press = 0.278558471657912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -85260.248 -85260.248 -85421.553 -85421.553 312.05536 312.05536 176885.98 176885.98 586.75662 586.75662 104000 -85255.027 -85255.027 -85419.276 -85419.276 317.74948 317.74948 176948 176948 -1481.9089 -1481.9089 Loop time of 47.1789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.831 ns/day, 13.105 hours/ns, 21.196 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.617 | 46.617 | 46.617 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14408 | 0.14408 | 0.14408 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34803 | 0.34803 | 0.34803 | 0.0 | 0.74 Other | | 0.06944 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16144e+06 ave 3.16144e+06 max 3.16144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161444 Ave neighs/atom = 790.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.811152049758, Press = 0.135083358394453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -85255.027 -85255.027 -85419.276 -85419.276 317.74948 317.74948 176948 176948 -1481.9089 -1481.9089 105000 -85258.174 -85258.174 -85420.942 -85420.942 314.88575 314.88575 176928.64 176928.64 -883.63164 -883.63164 Loop time of 50.0927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.725 ns/day, 13.915 hours/ns, 19.963 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.365 | 49.365 | 49.365 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28488 | 0.28488 | 0.28488 | 0.0 | 0.57 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33092 | 0.33092 | 0.33092 | 0.0 | 0.66 Other | | 0.1122 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16106e+06 ave 3.16106e+06 max 3.16106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161062 Ave neighs/atom = 790.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816650289351, Press = 0.0946167207054731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -85258.174 -85258.174 -85420.942 -85420.942 314.88575 314.88575 176928.64 176928.64 -883.63164 -883.63164 106000 -85259.532 -85259.532 -85422.324 -85422.324 314.9331 314.9331 176921.1 176921.1 -687.13056 -687.13056 Loop time of 58.6063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.280 hours/ns, 17.063 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.842 | 57.842 | 57.842 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2652 | 0.2652 | 0.2652 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43166 | 0.43166 | 0.43166 | 0.0 | 0.74 Other | | 0.06728 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1612e+06 ave 3.1612e+06 max 3.1612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161196 Ave neighs/atom = 790.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840935798896, Press = 0.0931286481336218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -85259.532 -85259.532 -85422.324 -85422.324 314.9331 314.9331 176921.1 176921.1 -687.13056 -687.13056 107000 -85254.028 -85254.028 -85417.133 -85417.133 315.53731 315.53731 176903.33 176903.33 204.41028 204.41028 Loop time of 63.1363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.538 hours/ns, 15.839 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.226 | 62.226 | 62.226 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33587 | 0.33587 | 0.33587 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49159 | 0.49159 | 0.49159 | 0.0 | 0.78 Other | | 0.08249 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16136e+06 ave 3.16136e+06 max 3.16136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161358 Ave neighs/atom = 790.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.855855719907, Press = 0.194035908249117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -85254.028 -85254.028 -85417.133 -85417.133 315.53731 315.53731 176903.33 176903.33 204.41028 204.41028 108000 -85257.602 -85257.602 -85422.694 -85422.694 319.38161 319.38161 176944.12 176944.12 -1507.4495 -1507.4495 Loop time of 66.9019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.584 hours/ns, 14.947 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.136 | 66.136 | 66.136 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18593 | 0.18593 | 0.18593 | 0.0 | 0.28 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.47245 | 0.47245 | 0.47245 | 0.0 | 0.71 Other | | 0.1074 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16152e+06 ave 3.16152e+06 max 3.16152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161520 Ave neighs/atom = 790.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.851201011803, Press = 0.0797565488908102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -85257.602 -85257.602 -85422.694 -85422.694 319.38161 319.38161 176944.12 176944.12 -1507.4495 -1507.4495 109000 -85257.146 -85257.146 -85416.65 -85416.65 308.57105 308.57105 176952.51 176952.51 -1543.8226 -1543.8226 Loop time of 67.9372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.871 hours/ns, 14.719 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.144 | 67.144 | 67.144 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28611 | 0.28611 | 0.28611 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41969 | 0.41969 | 0.41969 | 0.0 | 0.62 Other | | 0.0875 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16117e+06 ave 3.16117e+06 max 3.16117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161170 Ave neighs/atom = 790.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.850323414092, Press = 0.00882801028154707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -85257.146 -85257.146 -85416.65 -85416.65 308.57105 308.57105 176952.51 176952.51 -1543.8226 -1543.8226 110000 -85258.524 -85258.524 -85418.933 -85418.933 310.32135 310.32135 176901.11 176901.11 174.11229 174.11229 Loop time of 66.4345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.534 | 65.534 | 65.534 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27913 | 0.27913 | 0.27913 | 0.0 | 0.42 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.52334 | 0.52334 | 0.52334 | 0.0 | 0.79 Other | | 0.09752 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16143e+06 ave 3.16143e+06 max 3.16143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161426 Ave neighs/atom = 790.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854057517194, Press = -0.0590815400862798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -85258.524 -85258.524 -85418.933 -85418.933 310.32135 310.32135 176901.11 176901.11 174.11229 174.11229 111000 -85257.838 -85257.838 -85421.555 -85421.555 316.7229 316.7229 176830.95 176830.95 2572.1731 2572.1731 Loop time of 68.3708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.992 hours/ns, 14.626 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.395 | 67.395 | 67.395 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42715 | 0.42715 | 0.42715 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48146 | 0.48146 | 0.48146 | 0.0 | 0.70 Other | | 0.06727 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16159e+06 ave 3.16159e+06 max 3.16159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161586 Ave neighs/atom = 790.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877560428177, Press = 0.0862852300052084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -85257.838 -85257.838 -85421.555 -85421.555 316.7229 316.7229 176830.95 176830.95 2572.1731 2572.1731 112000 -85256.125 -85256.125 -85421.995 -85421.995 320.8871 320.8871 176859.34 176859.34 1554.3226 1554.3226 Loop time of 65.207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.113 hours/ns, 15.336 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.416 | 64.416 | 64.416 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36632 | 0.36632 | 0.36632 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33757 | 0.33757 | 0.33757 | 0.0 | 0.52 Other | | 0.08713 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1619e+06 ave 3.1619e+06 max 3.1619e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161902 Ave neighs/atom = 790.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878921219692, Press = 0.127301715096899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -85256.125 -85256.125 -85421.995 -85421.995 320.8871 320.8871 176859.34 176859.34 1554.3226 1554.3226 113000 -85260.291 -85260.291 -85420.694 -85420.694 310.31052 310.31052 176875.84 176875.84 993.88214 993.88214 Loop time of 62.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.466 hours/ns, 15.904 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.972 | 61.972 | 61.972 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28595 | 0.28595 | 0.28595 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5119 | 0.5119 | 0.5119 | 0.0 | 0.81 Other | | 0.1076 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1616e+06 ave 3.1616e+06 max 3.1616e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161600 Ave neighs/atom = 790.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.890622770439, Press = 0.153844985088301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -85260.291 -85260.291 -85420.694 -85420.694 310.31052 310.31052 176875.84 176875.84 993.88214 993.88214 114000 -85255.201 -85255.201 -85416.68 -85416.68 312.39098 312.39098 176890.92 176890.92 652.34679 652.34679 Loop time of 61.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.009 hours/ns, 16.331 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.392 | 60.392 | 60.392 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32646 | 0.32646 | 0.32646 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44617 | 0.44617 | 0.44617 | 0.0 | 0.73 Other | | 0.06733 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161566 Ave neighs/atom = 790.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901222615901, Press = 0.120441623581473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -85255.201 -85255.201 -85416.68 -85416.68 312.39098 312.39098 176890.92 176890.92 652.34679 652.34679 115000 -85261.724 -85261.724 -85421.879 -85421.879 309.83163 309.83163 176905.54 176905.54 -116.97949 -116.97949 Loop time of 62.8848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.468 hours/ns, 15.902 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.027 | 62.027 | 62.027 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3355 | 0.3355 | 0.3355 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46135 | 0.46135 | 0.46135 | 0.0 | 0.73 Other | | 0.06113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16157e+06 ave 3.16157e+06 max 3.16157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161572 Ave neighs/atom = 790.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899913325254, Press = 0.0811910437771497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -85261.724 -85261.724 -85421.879 -85421.879 309.83163 309.83163 176905.54 176905.54 -116.97949 -116.97949 116000 -85256.476 -85256.476 -85421.353 -85421.353 318.96404 318.96404 176874.87 176874.87 1038.5055 1038.5055 Loop time of 62.8979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.472 hours/ns, 15.899 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.051 | 62.051 | 62.051 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30605 | 0.30605 | 0.30605 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41318 | 0.41318 | 0.41318 | 0.0 | 0.66 Other | | 0.1272 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16138e+06 ave 3.16138e+06 max 3.16138e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161376 Ave neighs/atom = 790.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886295042491, Press = 0.0909316002554395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -85256.476 -85256.476 -85421.353 -85421.353 318.96404 318.96404 176874.87 176874.87 1038.5055 1038.5055 117000 -85264.596 -85264.596 -85422.623 -85422.623 305.71341 305.71341 176889.64 176889.64 395.81651 395.81651 Loop time of 59.7213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.447 ns/day, 16.589 hours/ns, 16.744 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.055 | 59.055 | 59.055 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25592 | 0.25592 | 0.25592 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36256 | 0.36256 | 0.36256 | 0.0 | 0.61 Other | | 0.0473 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16133e+06 ave 3.16133e+06 max 3.16133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161326 Ave neighs/atom = 790.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87896350043, Press = 0.058858515078425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -85264.596 -85264.596 -85422.623 -85422.623 305.71341 305.71341 176889.64 176889.64 395.81651 395.81651 118000 -85259.326 -85259.326 -85419.637 -85419.637 310.13113 310.13113 176893.94 176893.94 391.66593 391.66593 Loop time of 61.9758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.216 hours/ns, 16.135 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.265 | 61.265 | 61.265 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24567 | 0.24567 | 0.24567 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41799 | 0.41799 | 0.41799 | 0.0 | 0.67 Other | | 0.04722 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16161e+06 ave 3.16161e+06 max 3.16161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161608 Ave neighs/atom = 790.402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873684184566, Press = 0.0547444863396688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -85259.326 -85259.326 -85419.637 -85419.637 310.13113 310.13113 176893.94 176893.94 391.66593 391.66593 119000 -85256.927 -85256.927 -85417.339 -85417.339 310.32878 310.32878 176932.54 176932.54 -866.89456 -866.89456 Loop time of 60.784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.884 hours/ns, 16.452 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.917 | 59.917 | 59.917 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32629 | 0.32629 | 0.32629 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.473 | 0.473 | 0.473 | 0.0 | 0.78 Other | | 0.06723 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1615e+06 ave 3.1615e+06 max 3.1615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161498 Ave neighs/atom = 790.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874646804379, Press = 0.0311303172769406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -85256.927 -85256.927 -85417.339 -85417.339 310.32878 310.32878 176932.54 176932.54 -866.89456 -866.89456 120000 -85259.07 -85259.07 -85418.475 -85418.475 308.38064 308.38064 176903.16 176903.16 119.00613 119.00613 Loop time of 61.2182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.005 hours/ns, 16.335 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.427 | 60.427 | 60.427 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28243 | 0.28243 | 0.28243 | 0.0 | 0.46 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.44136 | 0.44136 | 0.44136 | 0.0 | 0.72 Other | | 0.06735 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16143e+06 ave 3.16143e+06 max 3.16143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161428 Ave neighs/atom = 790.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891298055024, Press = -0.033961015991332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -85259.07 -85259.07 -85418.475 -85418.475 308.38064 308.38064 176903.16 176903.16 119.00613 119.00613 121000 -85250.857 -85250.857 -85415.264 -85415.264 318.05633 318.05633 176906.95 176906.95 170.58584 170.58584 Loop time of 59.4329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.509 hours/ns, 16.826 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.809 | 58.809 | 58.809 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22531 | 0.22531 | 0.22531 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33135 | 0.33135 | 0.33135 | 0.0 | 0.56 Other | | 0.06719 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16156e+06 ave 3.16156e+06 max 3.16156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161564 Ave neighs/atom = 790.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903870306033, Press = -0.0153641444475706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -85250.857 -85250.857 -85415.264 -85415.264 318.05633 318.05633 176906.95 176906.95 170.58584 170.58584 122000 -85261.235 -85261.235 -85419.228 -85419.228 305.64776 305.64776 176847 176847 2080.6088 2080.6088 Loop time of 58.8053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.335 hours/ns, 17.005 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.986 | 57.986 | 57.986 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3266 | 0.3266 | 0.3266 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44478 | 0.44478 | 0.44478 | 0.0 | 0.76 Other | | 0.04755 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16166e+06 ave 3.16166e+06 max 3.16166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161658 Ave neighs/atom = 790.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916684402233, Press = 0.0861488201410715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -85261.235 -85261.235 -85419.228 -85419.228 305.64776 305.64776 176847 176847 2080.6088 2080.6088 123000 -85253.14 -85253.14 -85416.335 -85416.335 315.71314 315.71314 176846.38 176846.38 2276.2071 2276.2071 Loop time of 56.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.694 hours/ns, 17.700 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.629 | 55.629 | 55.629 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32529 | 0.32529 | 0.32529 | 0.0 | 0.58 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43592 | 0.43592 | 0.43592 | 0.0 | 0.77 Other | | 0.1074 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16186e+06 ave 3.16186e+06 max 3.16186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161860 Ave neighs/atom = 790.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932070380994, Press = 0.121715082614702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -85253.14 -85253.14 -85416.335 -85416.335 315.71314 315.71314 176846.38 176846.38 2276.2071 2276.2071 124000 -85258.811 -85258.811 -85420.007 -85420.007 311.84566 311.84566 176912.99 176912.99 -289.5614 -289.5614 Loop time of 52.654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.626 hours/ns, 18.992 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.979 | 51.979 | 51.979 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25581 | 0.25581 | 0.25581 | 0.0 | 0.49 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.37167 | 0.37167 | 0.37167 | 0.0 | 0.71 Other | | 0.04722 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1617e+06 ave 3.1617e+06 max 3.1617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161700 Ave neighs/atom = 790.425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93455057071, Press = 0.234741355646508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -85258.811 -85258.811 -85420.007 -85420.007 311.84566 311.84566 176912.99 176912.99 -289.5614 -289.5614 125000 -85257.406 -85257.406 -85419.052 -85419.052 312.71546 312.71546 176925.79 176925.79 -701.48276 -701.48276 Loop time of 51.8281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.667 ns/day, 14.397 hours/ns, 19.295 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.364 | 51.364 | 51.364 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27207 | 0.27207 | 0.27207 | 0.0 | 0.52 Other | | 0.06708 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16146e+06 ave 3.16146e+06 max 3.16146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161456 Ave neighs/atom = 790.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928152079709, Press = 0.112526061953448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -85257.406 -85257.406 -85419.052 -85419.052 312.71546 312.71546 176925.79 176925.79 -701.48276 -701.48276 126000 -85253.756 -85253.756 -85418.316 -85418.316 318.35273 318.35273 176987.27 176987.27 -2835.8734 -2835.8734 Loop time of 52.8548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.682 hours/ns, 18.920 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.33 | 52.33 | 52.33 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1455 | 0.1455 | 0.1455 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35208 | 0.35208 | 0.35208 | 0.0 | 0.67 Other | | 0.02704 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.1614e+06 ave 3.1614e+06 max 3.1614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161400 Ave neighs/atom = 790.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.926257731086, Press = 0.0119951770328277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -85253.756 -85253.756 -85418.316 -85418.316 318.35273 318.35273 176987.27 176987.27 -2835.8734 -2835.8734 127000 -85260.102 -85260.102 -85419.825 -85419.825 308.9967 308.9967 176917.97 176917.97 -471.01856 -471.01856 Loop time of 52.7119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.642 hours/ns, 18.971 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.037 | 52.037 | 52.037 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25511 | 0.25511 | 0.25511 | 0.0 | 0.48 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39317 | 0.39317 | 0.39317 | 0.0 | 0.75 Other | | 0.02691 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16135e+06 ave 3.16135e+06 max 3.16135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161352 Ave neighs/atom = 790.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941910148968, Press = -0.0514798896741472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.65 | 18.65 | 18.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -85260.102 -85260.102 -85419.825 -85419.825 308.9967 308.9967 176917.97 176917.97 -471.01856 -471.01856 128000 -85251.82 -85251.82 -85417.599 -85417.599 320.71055 320.71055 176900.33 176900.33 299.11433 299.11433 Loop time of 47.2433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.123 hours/ns, 21.167 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.616 | 46.616 | 46.616 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26845 | 0.26845 | 0.26845 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 0.66 Other | | 0.04708 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.16148e+06 ave 3.16148e+06 max 3.16148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3161482 Ave neighs/atom = 790.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 176904.581840406 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0