# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.165199972689152*${_u_distance} variable latticeconst_converted equal 3.165199972689152*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519997268915 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000293016 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5270189675 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5270189675/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5270189675/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5270189675/(1*1*${_u_distance}) variable V0_metal equal 31710.5270189675/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5270189675*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5270189675 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17713.917 -17713.917 -17800 -17800 333.15 333.15 31710.527 31710.527 2899.5501 2899.5501 1000 -17633.662 -17633.662 -17715.539 -17715.539 316.87344 316.87344 31712.442 31712.442 -3084.1296 -3084.1296 Loop time of 7.03233 on 1 procs for 1000 steps with 2000 atoms Performance: 12.286 ns/day, 1.953 hours/ns, 142.200 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6572 | 6.6572 | 6.6572 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26468 | 0.26468 | 0.26468 | 0.0 | 3.76 Other | | 0.07097 | | | 1.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17633.662 -17633.662 -17715.539 -17715.539 316.87344 316.87344 31712.442 31712.442 -3084.1296 -3084.1296 2000 -17627.792 -17627.792 -17714.948 -17714.948 337.30063 337.30063 31728.222 31728.222 -4586.783 -4586.783 Loop time of 8.23428 on 1 procs for 1000 steps with 2000 atoms Performance: 10.493 ns/day, 2.287 hours/ns, 121.444 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0099 | 8.0099 | 8.0099 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039907 | 0.039907 | 0.039907 | 0.0 | 0.48 Output | 0.020084 | 0.020084 | 0.020084 | 0.0 | 0.24 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 1.74 Other | | 0.02097 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3001 ave 3001 max 3001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117714 ave 117714 max 117714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117714 Ave neighs/atom = 58.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17627.792 -17627.792 -17714.948 -17714.948 337.30063 337.30063 31728.222 31728.222 -4586.783 -4586.783 3000 -17633.537 -17633.537 -17715.894 -17715.894 318.72918 318.72918 31673.214 31673.214 2493.9464 2493.9464 Loop time of 8.60705 on 1 procs for 1000 steps with 2000 atoms Performance: 10.038 ns/day, 2.391 hours/ns, 116.184 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3005 | 8.3005 | 8.3005 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090205 | 0.090205 | 0.090205 | 0.0 | 1.05 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1654 | 0.1654 | 0.1654 | 0.0 | 1.92 Other | | 0.05085 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005 ave 3005 max 3005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117540 ave 117540 max 117540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117540 Ave neighs/atom = 58.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17633.537 -17633.537 -17715.894 -17715.894 318.72918 318.72918 31673.214 31673.214 2493.9464 2493.9464 4000 -17629.002 -17629.002 -17714.782 -17714.782 331.97583 331.97583 31675.151 31675.151 2306.5534 2306.5534 Loop time of 8.47457 on 1 procs for 1000 steps with 2000 atoms Performance: 10.195 ns/day, 2.354 hours/ns, 118.000 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1189 | 8.1189 | 8.1189 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039996 | 0.039996 | 0.039996 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30493 | 0.30493 | 0.30493 | 0.0 | 3.60 Other | | 0.0107 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117810 ave 117810 max 117810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117810 Ave neighs/atom = 58.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17629.002 -17629.002 -17714.782 -17714.782 331.97583 331.97583 31675.151 31675.151 2306.5534 2306.5534 5000 -17632.448 -17632.448 -17718.657 -17718.657 333.63754 333.63754 31735.558 31735.558 -5298.6483 -5298.6483 Loop time of 8.4107 on 1 procs for 1000 steps with 2000 atoms Performance: 10.273 ns/day, 2.336 hours/ns, 118.896 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1142 | 8.1142 | 8.1142 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08032 | 0.08032 | 0.08032 | 0.0 | 0.95 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2054 | 0.2054 | 0.2054 | 0.0 | 2.44 Other | | 0.01077 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117806 ave 117806 max 117806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117806 Ave neighs/atom = 58.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 327.630249684108, Press = -231.440058235259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17632.448 -17632.448 -17718.657 -17718.657 333.63754 333.63754 31735.558 31735.558 -5298.6483 -5298.6483 6000 -17634.835 -17634.835 -17720.788 -17720.788 332.64624 332.64624 31679.787 31679.787 3079.26 3079.26 Loop time of 8.90451 on 1 procs for 1000 steps with 2000 atoms Performance: 9.703 ns/day, 2.473 hours/ns, 112.303 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.564 | 8.564 | 8.564 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28971 | 0.28971 | 0.28971 | 0.0 | 3.25 Other | | 0.01083 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3016 ave 3016 max 3016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117490 ave 117490 max 117490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117490 Ave neighs/atom = 58.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.503546408601, Press = -74.3263014135978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17634.835 -17634.835 -17720.788 -17720.788 332.64624 332.64624 31679.787 31679.787 3079.26 3079.26 7000 -17630.912 -17630.912 -17716.596 -17716.596 331.60328 331.60328 31673.407 31673.407 2948.3709 2948.3709 Loop time of 8.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 10.515 ns/day, 2.282 hours/ns, 121.703 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8908 | 7.8908 | 7.8908 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040081 | 0.040081 | 0.040081 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19996 | 0.19996 | 0.19996 | 0.0 | 2.43 Other | | 0.08581 | | | 1.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3003 ave 3003 max 3003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117624 ave 117624 max 117624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117624 Ave neighs/atom = 58.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.500155660871, Press = 3.69394173081322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17630.912 -17630.912 -17716.596 -17716.596 331.60328 331.60328 31673.407 31673.407 2948.3709 2948.3709 8000 -17627.727 -17627.727 -17713.663 -17713.663 332.58279 332.58279 31700.246 31700.246 -1309.8281 -1309.8281 Loop time of 8.85157 on 1 procs for 1000 steps with 2000 atoms Performance: 9.761 ns/day, 2.459 hours/ns, 112.974 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4809 | 8.4809 | 8.4809 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080748 | 0.080748 | 0.080748 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24909 | 0.24909 | 0.24909 | 0.0 | 2.81 Other | | 0.04077 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117754 ave 117754 max 117754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117754 Ave neighs/atom = 58.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.639957183485, Press = -18.450279781799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17627.727 -17627.727 -17713.663 -17713.663 332.58279 332.58279 31700.246 31700.246 -1309.8281 -1309.8281 9000 -17632.235 -17632.235 -17718.466 -17718.466 333.72255 333.72255 31687.499 31687.499 1916.7647 1916.7647 Loop time of 8.77087 on 1 procs for 1000 steps with 2000 atoms Performance: 9.851 ns/day, 2.436 hours/ns, 114.014 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4503 | 8.4503 | 8.4503 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059975 | 0.059975 | 0.059975 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24973 | 0.24973 | 0.24973 | 0.0 | 2.85 Other | | 0.01084 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117722 ave 117722 max 117722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117722 Ave neighs/atom = 58.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.286981885519, Press = -9.8852796014788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17632.235 -17632.235 -17718.466 -17718.466 333.72255 333.72255 31687.499 31687.499 1916.7647 1916.7647 10000 -17631.196 -17631.196 -17717.155 -17717.155 332.66998 332.66998 31696.226 31696.226 730.72687 730.72687 Loop time of 8.40945 on 1 procs for 1000 steps with 2000 atoms Performance: 10.274 ns/day, 2.336 hours/ns, 118.914 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0295 | 8.0295 | 8.0295 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079942 | 0.079942 | 0.079942 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26917 | 0.26917 | 0.26917 | 0.0 | 3.20 Other | | 0.03084 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117604 ave 117604 max 117604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117604 Ave neighs/atom = 58.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508210333434, Press = -12.4760815553283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17631.196 -17631.196 -17717.155 -17717.155 332.66998 332.66998 31696.226 31696.226 730.72687 730.72687 11000 -17633.779 -17633.779 -17718.306 -17718.306 327.1284 327.1284 31684.39 31684.39 1567.8165 1567.8165 Loop time of 8.52084 on 1 procs for 1000 steps with 2000 atoms Performance: 10.140 ns/day, 2.367 hours/ns, 117.359 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0399 | 8.0399 | 8.0399 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059973 | 0.059973 | 0.059973 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38986 | 0.38986 | 0.38986 | 0.0 | 4.58 Other | | 0.03109 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117618 ave 117618 max 117618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117618 Ave neighs/atom = 58.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304233337629, Press = -1.03502468891833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17633.779 -17633.779 -17718.306 -17718.306 327.1284 327.1284 31684.39 31684.39 1567.8165 1567.8165 12000 -17631.012 -17631.012 -17716.27 -17716.27 329.95805 329.95805 31707.019 31707.019 -1240.5924 -1240.5924 Loop time of 8.08842 on 1 procs for 1000 steps with 2000 atoms Performance: 10.682 ns/day, 2.247 hours/ns, 123.634 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7361 | 7.7361 | 7.7361 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032924 | 0.032924 | 0.032924 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 3.32 Other | | 0.05097 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3032 ave 3032 max 3032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117698 ave 117698 max 117698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117698 Ave neighs/atom = 58.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.614916561633, Press = -11.9300085342718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17631.012 -17631.012 -17716.27 -17716.27 329.95805 329.95805 31707.019 31707.019 -1240.5924 -1240.5924 13000 -17631.362 -17631.362 -17716.32 -17716.32 328.79718 328.79718 31692.832 31692.832 -96.292378 -96.292378 Loop time of 8.71259 on 1 procs for 1000 steps with 2000 atoms Performance: 9.917 ns/day, 2.420 hours/ns, 114.776 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4232 | 8.4232 | 8.4232 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25848 | 0.25848 | 0.25848 | 0.0 | 2.97 Other | | 0.0109 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3044 ave 3044 max 3044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117572 ave 117572 max 117572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117572 Ave neighs/atom = 58.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583869624934, Press = -1.16042397022721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17631.362 -17631.362 -17716.32 -17716.32 328.79718 328.79718 31692.832 31692.832 -96.292378 -96.292378 14000 -17629.159 -17629.159 -17715.896 -17715.896 335.68334 335.68334 31693.461 31693.461 1052.5044 1052.5044 Loop time of 7.9305 on 1 procs for 1000 steps with 2000 atoms Performance: 10.895 ns/day, 2.203 hours/ns, 126.095 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6231 | 7.6231 | 7.6231 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080595 | 0.080595 | 0.080595 | 0.0 | 1.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19603 | 0.19603 | 0.19603 | 0.0 | 2.47 Other | | 0.03076 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3015 ave 3015 max 3015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117656 ave 117656 max 117656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117656 Ave neighs/atom = 58.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.421941188138, Press = -13.9995711448601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17629.159 -17629.159 -17715.896 -17715.896 335.68334 335.68334 31693.461 31693.461 1052.5044 1052.5044 15000 -17629.922 -17629.922 -17716.902 -17716.902 336.61886 336.61886 31718.659 31718.659 -1655.292 -1655.292 Loop time of 8.70908 on 1 procs for 1000 steps with 2000 atoms Performance: 9.921 ns/day, 2.419 hours/ns, 114.823 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3697 | 8.3697 | 8.3697 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090002 | 0.090002 | 0.090002 | 0.0 | 1.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23856 | 0.23856 | 0.23856 | 0.0 | 2.74 Other | | 0.01079 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117654 ave 117654 max 117654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117654 Ave neighs/atom = 58.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.506937359022, Press = -5.9510606626683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17629.922 -17629.922 -17716.902 -17716.902 336.61886 336.61886 31718.659 31718.659 -1655.292 -1655.292 16000 -17633.596 -17633.596 -17717.35 -17717.35 324.13692 324.13692 31713.723 31713.723 -2356.6355 -2356.6355 Loop time of 8.52834 on 1 procs for 1000 steps with 2000 atoms Performance: 10.131 ns/day, 2.369 hours/ns, 117.256 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2983 | 8.2983 | 8.2983 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019789 | 0.019789 | 0.019789 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16868 | 0.16868 | 0.16868 | 0.0 | 1.98 Other | | 0.04153 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3008 ave 3008 max 3008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117538 ave 117538 max 117538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117538 Ave neighs/atom = 58.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573682623466, Press = -9.78302266230782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17633.596 -17633.596 -17717.35 -17717.35 324.13692 324.13692 31713.723 31713.723 -2356.6355 -2356.6355 17000 -17627.543 -17627.543 -17715.064 -17715.064 338.71494 338.71494 31690.518 31690.518 342.50585 342.50585 Loop time of 8.36115 on 1 procs for 1000 steps with 2000 atoms Performance: 10.334 ns/day, 2.323 hours/ns, 119.601 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0621 | 8.0621 | 8.0621 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039688 | 0.039688 | 0.039688 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24848 | 0.24848 | 0.24848 | 0.0 | 2.97 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117602 ave 117602 max 117602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117602 Ave neighs/atom = 58.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.635787896534, Press = 2.69715817314195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17627.543 -17627.543 -17715.064 -17715.064 338.71494 338.71494 31690.518 31690.518 342.50585 342.50585 18000 -17631.797 -17631.797 -17719.161 -17719.161 338.10475 338.10475 31684.256 31684.256 2414.4868 2414.4868 Loop time of 8.90345 on 1 procs for 1000 steps with 2000 atoms Performance: 9.704 ns/day, 2.473 hours/ns, 112.316 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5822 | 8.5822 | 8.5822 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060347 | 0.060347 | 0.060347 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24987 | 0.24987 | 0.24987 | 0.0 | 2.81 Other | | 0.01096 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3009 ave 3009 max 3009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117724 ave 117724 max 117724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117724 Ave neighs/atom = 58.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.714482521648, Press = -7.31670624042508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17631.797 -17631.797 -17719.161 -17719.161 338.10475 338.10475 31684.256 31684.256 2414.4868 2414.4868 19000 -17629.835 -17629.835 -17717.238 -17717.238 338.26029 338.26029 31691.877 31691.877 280.65325 280.65325 Loop time of 8.53392 on 1 procs for 1000 steps with 2000 atoms Performance: 10.124 ns/day, 2.371 hours/ns, 117.179 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2742 | 8.2742 | 8.2742 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06 | 0.06 | 0.06 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18884 | 0.18884 | 0.18884 | 0.0 | 2.21 Other | | 0.01081 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117680 ave 117680 max 117680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117680 Ave neighs/atom = 58.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.916735227362, Press = -0.95298282776812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17629.835 -17629.835 -17717.238 -17717.238 338.26029 338.26029 31691.877 31691.877 280.65325 280.65325 20000 -17630.498 -17630.498 -17716.512 -17716.512 332.88076 332.88076 31699.932 31699.932 -165.59206 -165.59206 Loop time of 8.28707 on 1 procs for 1000 steps with 2000 atoms Performance: 10.426 ns/day, 2.302 hours/ns, 120.670 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9471 | 7.9471 | 7.9471 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10004 | 0.10004 | 0.10004 | 0.0 | 1.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22921 | 0.22921 | 0.22921 | 0.0 | 2.77 Other | | 0.01071 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3012 ave 3012 max 3012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117684 ave 117684 max 117684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117684 Ave neighs/atom = 58.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.922612866745, Press = -4.36520134652967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17630.498 -17630.498 -17716.512 -17716.512 332.88076 332.88076 31699.932 31699.932 -165.59206 -165.59206 21000 -17634.404 -17634.404 -17720.263 -17720.263 332.28194 332.28194 31719.337 31719.337 -2192.0034 -2192.0034 Loop time of 8.35508 on 1 procs for 1000 steps with 2000 atoms Performance: 10.341 ns/day, 2.321 hours/ns, 119.688 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9968 | 7.9968 | 7.9968 | 0.0 | 95.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30701 | 0.30701 | 0.30701 | 0.0 | 3.67 Other | | 0.03105 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117646 ave 117646 max 117646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117646 Ave neighs/atom = 58.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.974269624362, Press = -6.89573862553875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17634.404 -17634.404 -17720.263 -17720.263 332.28194 332.28194 31719.337 31719.337 -2192.0034 -2192.0034 22000 -17632.046 -17632.046 -17716.866 -17716.866 328.26315 328.26315 31671.119 31671.119 3795.3008 3795.3008 Loop time of 8.44306 on 1 procs for 1000 steps with 2000 atoms Performance: 10.233 ns/day, 2.345 hours/ns, 118.440 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2635 | 8.2635 | 8.2635 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1488 | 0.1488 | 0.1488 | 0.0 | 1.76 Other | | 0.01075 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3013 ave 3013 max 3013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117536 ave 117536 max 117536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117536 Ave neighs/atom = 58.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.974249390595, Press = 0.929467183145496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17632.046 -17632.046 -17716.866 -17716.866 328.26315 328.26315 31671.119 31671.119 3795.3008 3795.3008 23000 -17631.471 -17631.471 -17718.356 -17718.356 336.25307 336.25307 31734.5 31734.5 -4790.8195 -4790.8195 Loop time of 8.3817 on 1 procs for 1000 steps with 2000 atoms Performance: 10.308 ns/day, 2.328 hours/ns, 119.308 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1421 | 8.1421 | 8.1421 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18876 | 0.18876 | 0.18876 | 0.0 | 2.25 Other | | 0.03089 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117742 ave 117742 max 117742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117742 Ave neighs/atom = 58.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.037480192099, Press = -6.52134134162164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17631.471 -17631.471 -17718.356 -17718.356 336.25307 336.25307 31734.5 31734.5 -4790.8195 -4790.8195 24000 -17633.678 -17633.678 -17718.47 -17718.47 328.15114 328.15114 31698.917 31698.917 180.50939 180.50939 Loop time of 8.72281 on 1 procs for 1000 steps with 2000 atoms Performance: 9.905 ns/day, 2.423 hours/ns, 114.642 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4703 | 8.4703 | 8.4703 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053561 | 0.053561 | 0.053561 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18819 | 0.18819 | 0.18819 | 0.0 | 2.16 Other | | 0.01076 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3017 ave 3017 max 3017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117544 ave 117544 max 117544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117544 Ave neighs/atom = 58.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.04078906099, Press = -4.95953804609653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17633.678 -17633.678 -17718.47 -17718.47 328.15114 328.15114 31698.917 31698.917 180.50939 180.50939 25000 -17630.353 -17630.353 -17717.418 -17717.418 336.95174 336.95174 31720.891 31720.891 -3792.5734 -3792.5734 Loop time of 7.79433 on 1 procs for 1000 steps with 2000 atoms Performance: 11.085 ns/day, 2.165 hours/ns, 128.298 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2643 | 7.2643 | 7.2643 | 0.0 | 93.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060206 | 0.060206 | 0.060206 | 0.0 | 0.77 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.43897 | 0.43897 | 0.43897 | 0.0 | 5.63 Other | | 0.03085 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117578 ave 117578 max 117578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117578 Ave neighs/atom = 58.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.994526211698, Press = -0.497462291007984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17630.353 -17630.353 -17717.418 -17717.418 336.95174 336.95174 31720.891 31720.891 -3792.5734 -3792.5734 26000 -17631.356 -17631.356 -17719.169 -17719.169 339.84506 339.84506 31696.527 31696.527 337.3359 337.3359 Loop time of 8.95771 on 1 procs for 1000 steps with 2000 atoms Performance: 9.645 ns/day, 2.488 hours/ns, 111.636 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5977 | 8.5977 | 8.5977 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059905 | 0.059905 | 0.059905 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26909 | 0.26909 | 0.26909 | 0.0 | 3.00 Other | | 0.031 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117646 ave 117646 max 117646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117646 Ave neighs/atom = 58.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.081706644054, Press = -1.02954054256313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17631.356 -17631.356 -17719.169 -17719.169 339.84506 339.84506 31696.527 31696.527 337.3359 337.3359 27000 -17630.019 -17630.019 -17716.813 -17716.813 335.90385 335.90385 31660.974 31660.974 4511.5376 4511.5376 Loop time of 8.17785 on 1 procs for 1000 steps with 2000 atoms Performance: 10.565 ns/day, 2.272 hours/ns, 122.282 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8225 | 7.8225 | 7.8225 | 0.0 | 95.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059924 | 0.059924 | 0.059924 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26445 | 0.26445 | 0.26445 | 0.0 | 3.23 Other | | 0.03093 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2996 ave 2996 max 2996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117618 ave 117618 max 117618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117618 Ave neighs/atom = 58.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.989638891798, Press = -1.79387890368225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17630.019 -17630.019 -17716.813 -17716.813 335.90385 335.90385 31660.974 31660.974 4511.5376 4511.5376 28000 -17634.405 -17634.405 -17719.906 -17719.906 330.89928 330.89928 31724.082 31724.082 -2184.9664 -2184.9664 Loop time of 8.41657 on 1 procs for 1000 steps with 2000 atoms Performance: 10.265 ns/day, 2.338 hours/ns, 118.813 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.167 | 8.167 | 8.167 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04009 | 0.04009 | 0.04009 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1987 | 0.1987 | 0.1987 | 0.0 | 2.36 Other | | 0.0108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117810 ave 117810 max 117810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117810 Ave neighs/atom = 58.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.840163805484, Press = -2.46510801742659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17634.405 -17634.405 -17719.906 -17719.906 330.89928 330.89928 31724.082 31724.082 -2184.9664 -2184.9664 29000 -17629.65 -17629.65 -17716.254 -17716.254 335.16549 335.16549 31679.564 31679.564 2341.7413 2341.7413 Loop time of 7.542 on 1 procs for 1000 steps with 2000 atoms Performance: 11.456 ns/day, 2.095 hours/ns, 132.591 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.222 | 7.222 | 7.222 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059729 | 0.059729 | 0.059729 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24942 | 0.24942 | 0.24942 | 0.0 | 3.31 Other | | 0.01084 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2995 ave 2995 max 2995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117512 ave 117512 max 117512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117512 Ave neighs/atom = 58.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.732301337533, Press = -1.75519611511763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17629.65 -17629.65 -17716.254 -17716.254 335.16549 335.16549 31679.564 31679.564 2341.7413 2341.7413 30000 -17631.263 -17631.263 -17715.607 -17715.607 326.41822 326.41822 31710.547 31710.547 -1802.9799 -1802.9799 Loop time of 7.64506 on 1 procs for 1000 steps with 2000 atoms Performance: 11.301 ns/day, 2.124 hours/ns, 130.803 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3151 | 7.3151 | 7.3151 | 0.0 | 95.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080044 | 0.080044 | 0.080044 | 0.0 | 1.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21904 | 0.21904 | 0.21904 | 0.0 | 2.87 Other | | 0.03081 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3026 ave 3026 max 3026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117720 ave 117720 max 117720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117720 Ave neighs/atom = 58.86 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.696603971269, Press = -2.39964400009194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17631.263 -17631.263 -17715.607 -17715.607 326.41822 326.41822 31710.547 31710.547 -1802.9799 -1802.9799 31000 -17627.802 -17627.802 -17715.768 -17715.768 340.43851 340.43851 31681.545 31681.545 2298.849 2298.849 Loop time of 7.40184 on 1 procs for 1000 steps with 2000 atoms Performance: 11.673 ns/day, 2.056 hours/ns, 135.102 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0976 | 7.0976 | 7.0976 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039809 | 0.039809 | 0.039809 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22336 | 0.22336 | 0.22336 | 0.0 | 3.02 Other | | 0.041 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2997 ave 2997 max 2997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117612 ave 117612 max 117612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117612 Ave neighs/atom = 58.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.723256674883, Press = -0.921521514640664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17627.802 -17627.802 -17715.768 -17715.768 340.43851 340.43851 31681.545 31681.545 2298.849 2298.849 32000 -17631.794 -17631.794 -17716.932 -17716.932 329.49406 329.49406 31713.131 31713.131 -1438.0194 -1438.0194 Loop time of 7.53783 on 1 procs for 1000 steps with 2000 atoms Performance: 11.462 ns/day, 2.094 hours/ns, 132.664 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2182 | 7.2182 | 7.2182 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060109 | 0.060109 | 0.060109 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24879 | 0.24879 | 0.24879 | 0.0 | 3.30 Other | | 0.01071 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117708 ave 117708 max 117708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117708 Ave neighs/atom = 58.854 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.707620639924, Press = -3.83197456416723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17631.794 -17631.794 -17716.932 -17716.932 329.49406 329.49406 31713.131 31713.131 -1438.0194 -1438.0194 33000 -17631.798 -17631.798 -17715.121 -17715.121 322.46903 322.46903 31691.484 31691.484 259.79368 259.79368 Loop time of 7.64165 on 1 procs for 1000 steps with 2000 atoms Performance: 11.306 ns/day, 2.123 hours/ns, 130.862 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3712 | 7.3712 | 7.3712 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05985 | 0.05985 | 0.05985 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19954 | 0.19954 | 0.19954 | 0.0 | 2.61 Other | | 0.01102 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3007 ave 3007 max 3007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117640 ave 117640 max 117640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117640 Ave neighs/atom = 58.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.675455375462, Press = -2.28139037987853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17631.798 -17631.798 -17715.121 -17715.121 322.46903 322.46903 31691.484 31691.484 259.79368 259.79368 34000 -17630.362 -17630.362 -17718.551 -17718.551 341.29882 341.29882 31697.905 31697.905 711.6342 711.6342 Loop time of 7.28768 on 1 procs for 1000 steps with 2000 atoms Performance: 11.856 ns/day, 2.024 hours/ns, 137.218 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8488 | 6.8488 | 6.8488 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059971 | 0.059971 | 0.059971 | 0.0 | 0.82 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34822 | 0.34822 | 0.34822 | 0.0 | 4.78 Other | | 0.03065 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3029 ave 3029 max 3029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117732 ave 117732 max 117732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117732 Ave neighs/atom = 58.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.63528670916, Press = -0.967258923655548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17630.362 -17630.362 -17718.551 -17718.551 341.29882 341.29882 31697.905 31697.905 711.6342 711.6342 35000 -17631.572 -17631.572 -17717.167 -17717.167 331.26006 331.26006 31715.487 31715.487 -2957.3119 -2957.3119 Loop time of 7.34695 on 1 procs for 1000 steps with 2000 atoms Performance: 11.760 ns/day, 2.041 hours/ns, 136.111 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1471 | 7.1471 | 7.1471 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019954 | 0.019954 | 0.019954 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16904 | 0.16904 | 0.16904 | 0.0 | 2.30 Other | | 0.0108 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3017 ave 3017 max 3017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117582 ave 117582 max 117582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117582 Ave neighs/atom = 58.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.609008738477, Press = -2.11730725405304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17631.572 -17631.572 -17717.167 -17717.167 331.26006 331.26006 31715.487 31715.487 -2957.3119 -2957.3119 36000 -17626.934 -17626.934 -17717.737 -17717.737 351.41714 351.41714 31694.424 31694.424 670.2502 670.2502 Loop time of 7.25011 on 1 procs for 1000 steps with 2000 atoms Performance: 11.917 ns/day, 2.014 hours/ns, 137.929 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9995 | 6.9995 | 6.9995 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21997 | 0.21997 | 0.21997 | 0.0 | 3.03 Other | | 0.01091 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117590 ave 117590 max 117590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117590 Ave neighs/atom = 58.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.669430822636, Press = -2.36455049453795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17626.934 -17626.934 -17717.737 -17717.737 351.41714 351.41714 31694.424 31694.424 670.2502 670.2502 37000 -17630.989 -17630.989 -17718.704 -17718.704 339.46571 339.46571 31718.189 31718.189 -1701.0266 -1701.0266 Loop time of 6.91685 on 1 procs for 1000 steps with 2000 atoms Performance: 12.491 ns/day, 1.921 hours/ns, 144.574 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6256 | 6.6256 | 6.6256 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059961 | 0.059961 | 0.059961 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22043 | 0.22043 | 0.22043 | 0.0 | 3.19 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3020 ave 3020 max 3020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117700 ave 117700 max 117700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117700 Ave neighs/atom = 58.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.675180377291, Press = -2.6057341078212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17630.989 -17630.989 -17718.704 -17718.704 339.46571 339.46571 31718.189 31718.189 -1701.0266 -1701.0266 38000 -17629.681 -17629.681 -17715.467 -17715.467 331.99852 331.99852 31686.897 31686.897 1414.3314 1414.3314 Loop time of 7.01077 on 1 procs for 1000 steps with 2000 atoms Performance: 12.324 ns/day, 1.947 hours/ns, 142.638 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6791 | 6.6791 | 6.6791 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019965 | 0.019965 | 0.019965 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2607 | 0.2607 | 0.2607 | 0.0 | 3.72 Other | | 0.051 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117576 ave 117576 max 117576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117576 Ave neighs/atom = 58.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.614729724616, Press = 0.00993590877343365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17629.681 -17629.681 -17715.467 -17715.467 331.99852 331.99852 31686.897 31686.897 1414.3314 1414.3314 39000 -17635.1 -17635.1 -17719.997 -17719.997 328.55972 328.55972 31714.921 31714.921 -842.88816 -842.88816 Loop time of 7.16756 on 1 procs for 1000 steps with 2000 atoms Performance: 12.054 ns/day, 1.991 hours/ns, 139.518 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8768 | 6.8768 | 6.8768 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080149 | 0.080149 | 0.080149 | 0.0 | 1.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1998 | 0.1998 | 0.1998 | 0.0 | 2.79 Other | | 0.01079 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3025 ave 3025 max 3025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117750 ave 117750 max 117750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117750 Ave neighs/atom = 58.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.544166868531, Press = -2.02012454383483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17635.1 -17635.1 -17719.997 -17719.997 328.55972 328.55972 31714.921 31714.921 -842.88816 -842.88816 40000 -17631.343 -17631.343 -17717.57 -17717.57 333.70754 333.70754 31691.746 31691.746 870.91207 870.91207 Loop time of 7.31498 on 1 procs for 1000 steps with 2000 atoms Performance: 11.811 ns/day, 2.032 hours/ns, 136.706 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0335 | 7.0335 | 7.0335 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2103 | 0.2103 | 0.2103 | 0.0 | 2.87 Other | | 0.03093 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3004 ave 3004 max 3004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117554 ave 117554 max 117554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117554 Ave neighs/atom = 58.777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.487555464457, Press = -1.8321457525235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17631.343 -17631.343 -17717.57 -17717.57 333.70754 333.70754 31691.746 31691.746 870.91207 870.91207 41000 -17628.864 -17628.864 -17715.484 -17715.484 335.22959 335.22959 31718.411 31718.411 -3082.5825 -3082.5825 Loop time of 7.16564 on 1 procs for 1000 steps with 2000 atoms Performance: 12.058 ns/day, 1.990 hours/ns, 139.555 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9459 | 6.9459 | 6.9459 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019764 | 0.019764 | 0.019764 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 2.08 Other | | 0.05083 | | | 0.71 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3019 ave 3019 max 3019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117672 ave 117672 max 117672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117672 Ave neighs/atom = 58.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.480436458374, Press = -1.72106407658739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17628.864 -17628.864 -17715.484 -17715.484 335.22959 335.22959 31718.411 31718.411 -3082.5825 -3082.5825 42000 -17629.397 -17629.397 -17715.948 -17715.948 334.96038 334.96038 31683.123 31683.123 1537.5835 1537.5835 Loop time of 6.96165 on 1 procs for 1000 steps with 2000 atoms Performance: 12.411 ns/day, 1.934 hours/ns, 143.644 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7196 | 6.7196 | 6.7196 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019979 | 0.019979 | 0.019979 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.211 | 0.211 | 0.211 | 0.0 | 3.03 Other | | 0.01105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2984 ave 2984 max 2984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117624 ave 117624 max 117624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117624 Ave neighs/atom = 58.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.446853199791, Press = -1.15257609555571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17629.397 -17629.397 -17715.948 -17715.948 334.96038 334.96038 31683.123 31683.123 1537.5835 1537.5835 43000 -17630.699 -17630.699 -17717.558 -17717.558 336.15343 336.15343 31727.482 31727.482 -3407.6176 -3407.6176 Loop time of 7.40892 on 1 procs for 1000 steps with 2000 atoms Performance: 11.662 ns/day, 2.058 hours/ns, 134.973 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1871 | 7.1871 | 7.1871 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070205 | 0.070205 | 0.070205 | 0.0 | 0.95 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14067 | 0.14067 | 0.14067 | 0.0 | 1.90 Other | | 0.01095 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3034 ave 3034 max 3034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117764 ave 117764 max 117764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117764 Ave neighs/atom = 58.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45053896725, Press = -2.37920756325164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17630.699 -17630.699 -17717.558 -17717.558 336.15343 336.15343 31727.482 31727.482 -3407.6176 -3407.6176 44000 -17630.005 -17630.005 -17714.98 -17714.98 328.86173 328.86173 31685.935 31685.935 2063.7033 2063.7033 Loop time of 7.06675 on 1 procs for 1000 steps with 2000 atoms Performance: 12.226 ns/day, 1.963 hours/ns, 141.508 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8661 | 6.8661 | 6.8661 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.16975 | 0.16975 | 0.16975 | 0.0 | 2.40 Other | | 0.01089 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005 ave 3005 max 3005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117592 ave 117592 max 117592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117592 Ave neighs/atom = 58.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440582554027, Press = -1.07303182893371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17630.005 -17630.005 -17714.98 -17714.98 328.86173 328.86173 31685.935 31685.935 2063.7033 2063.7033 45000 -17632.913 -17632.913 -17718.643 -17718.643 331.78195 331.78195 31731.371 31731.371 -3964.4873 -3964.4873 Loop time of 7.11205 on 1 procs for 1000 steps with 2000 atoms Performance: 12.148 ns/day, 1.976 hours/ns, 140.607 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8596 | 6.8596 | 6.8596 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020122 | 0.020122 | 0.020122 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22141 | 0.22141 | 0.22141 | 0.0 | 3.11 Other | | 0.01088 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014 ave 3014 max 3014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117668 ave 117668 max 117668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117668 Ave neighs/atom = 58.834 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.389795309193, Press = -3.08076242323679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17632.913 -17632.913 -17718.643 -17718.643 331.78195 331.78195 31731.371 31731.371 -3964.4873 -3964.4873 46000 -17628.302 -17628.302 -17716.052 -17716.052 339.60125 339.60125 31709.133 31709.133 -1757.3344 -1757.3344 Loop time of 6.25643 on 1 procs for 1000 steps with 2000 atoms Performance: 13.810 ns/day, 1.738 hours/ns, 159.836 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9453 | 5.9453 | 5.9453 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019697 | 0.019697 | 0.019697 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26058 | 0.26058 | 0.26058 | 0.0 | 4.17 Other | | 0.03078 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117528 ave 117528 max 117528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117528 Ave neighs/atom = 58.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.319134499757, Press = -0.556579201173392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17628.302 -17628.302 -17716.052 -17716.052 339.60125 339.60125 31709.133 31709.133 -1757.3344 -1757.3344 47000 -17634.481 -17634.481 -17719.725 -17719.725 329.9044 329.9044 31703.442 31703.442 -1.6765652 -1.6765652 Loop time of 6.07368 on 1 procs for 1000 steps with 2000 atoms Performance: 14.225 ns/day, 1.687 hours/ns, 164.645 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8308 | 5.8308 | 5.8308 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040225 | 0.040225 | 0.040225 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19139 | 0.19139 | 0.19139 | 0.0 | 3.15 Other | | 0.01121 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3022 ave 3022 max 3022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117646 ave 117646 max 117646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117646 Ave neighs/atom = 58.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.270983767294, Press = -0.840162411112004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17634.481 -17634.481 -17719.725 -17719.725 329.9044 329.9044 31703.442 31703.442 -1.6765652 -1.6765652 48000 -17629.404 -17629.404 -17715.299 -17715.299 332.41989 332.41989 31663.518 31663.518 3926.8865 3926.8865 Loop time of 6.33103 on 1 procs for 1000 steps with 2000 atoms Performance: 13.647 ns/day, 1.759 hours/ns, 157.952 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0884 | 6.0884 | 6.0884 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080168 | 0.080168 | 0.080168 | 0.0 | 1.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15169 | 0.15169 | 0.15169 | 0.0 | 2.40 Other | | 0.01078 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117588 ave 117588 max 117588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117588 Ave neighs/atom = 58.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.252716255801, Press = -0.633257287451412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17629.404 -17629.404 -17715.299 -17715.299 332.41989 332.41989 31663.518 31663.518 3926.8865 3926.8865 49000 -17632.255 -17632.255 -17717.444 -17717.444 329.68964 329.68964 31716.098 31716.098 -2765.2753 -2765.2753 Loop time of 6.34065 on 1 procs for 1000 steps with 2000 atoms Performance: 13.626 ns/day, 1.761 hours/ns, 157.713 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.098 | 6.098 | 6.098 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21171 | 0.21171 | 0.21171 | 0.0 | 3.34 Other | | 0.01105 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014 ave 3014 max 3014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117938 ave 117938 max 117938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117938 Ave neighs/atom = 58.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182777161566, Press = -1.86069843721993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17632.255 -17632.255 -17717.444 -17717.444 329.68964 329.68964 31716.098 31716.098 -2765.2753 -2765.2753 50000 -17630.942 -17630.942 -17717.926 -17717.926 336.63829 336.63829 31697.859 31697.859 338.26754 338.26754 Loop time of 6.1974 on 1 procs for 1000 steps with 2000 atoms Performance: 13.941 ns/day, 1.722 hours/ns, 161.358 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.917 | 5.917 | 5.917 | 0.0 | 95.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039733 | 0.039733 | 0.039733 | 0.0 | 0.64 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20981 | 0.20981 | 0.20981 | 0.0 | 3.39 Other | | 0.03087 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2987 ave 2987 max 2987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117576 ave 117576 max 117576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117576 Ave neighs/atom = 58.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.145989151795, Press = -1.07412089523819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17630.942 -17630.942 -17717.926 -17717.926 336.63829 336.63829 31697.859 31697.859 338.26754 338.26754 51000 -17634.696 -17634.696 -17719.52 -17719.52 328.27791 328.27791 31704.65 31704.65 -312.15364 -312.15364 Loop time of 6.37057 on 1 procs for 1000 steps with 2000 atoms Performance: 13.562 ns/day, 1.770 hours/ns, 156.972 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1694 | 6.1694 | 6.1694 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.62 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13039 | 0.13039 | 0.13039 | 0.0 | 2.05 Other | | 0.03098 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3021 ave 3021 max 3021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117606 ave 117606 max 117606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117606 Ave neighs/atom = 58.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068710095235, Press = -1.94213662065388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17634.696 -17634.696 -17719.52 -17719.52 328.27791 328.27791 31704.65 31704.65 -312.15364 -312.15364 52000 -17632.256 -17632.256 -17717.557 -17717.557 330.12621 330.12621 31713.186 31713.186 -1699.3717 -1699.3717 Loop time of 6.29202 on 1 procs for 1000 steps with 2000 atoms Performance: 13.732 ns/day, 1.748 hours/ns, 158.932 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0207 | 6.0207 | 6.0207 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019875 | 0.019875 | 0.019875 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 3.51 Other | | 0.0308 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117580 ave 117580 max 117580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117580 Ave neighs/atom = 58.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071961696628, Press = -0.367458015897244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17632.256 -17632.256 -17717.557 -17717.557 330.12621 330.12621 31713.186 31713.186 -1699.3717 -1699.3717 53000 -17630.599 -17630.599 -17716.987 -17716.987 334.33023 334.33023 31718.307 31718.307 -2140.5395 -2140.5395 Loop time of 6.76896 on 1 procs for 1000 steps with 2000 atoms Performance: 12.764 ns/day, 1.880 hours/ns, 147.733 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5272 | 6.5272 | 6.5272 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019946 | 0.019946 | 0.019946 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21083 | 0.21083 | 0.21083 | 0.0 | 3.11 Other | | 0.01094 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3025 ave 3025 max 3025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117578 ave 117578 max 117578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117578 Ave neighs/atom = 58.789 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.058610174992, Press = -1.74530595018875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17630.599 -17630.599 -17716.987 -17716.987 334.33023 334.33023 31718.307 31718.307 -2140.5395 -2140.5395 54000 -17630.275 -17630.275 -17715.998 -17715.998 331.75759 331.75759 31709.956 31709.956 -1756.6296 -1756.6296 Loop time of 6.27997 on 1 procs for 1000 steps with 2000 atoms Performance: 13.758 ns/day, 1.744 hours/ns, 159.237 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0189 | 6.0189 | 6.0189 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039971 | 0.039971 | 0.039971 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21037 | 0.21037 | 0.21037 | 0.0 | 3.35 Other | | 0.01069 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3006 ave 3006 max 3006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117590 ave 117590 max 117590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117590 Ave neighs/atom = 58.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.118463233754, Press = -1.54873674528258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17630.275 -17630.275 -17715.998 -17715.998 331.75759 331.75759 31709.956 31709.956 -1756.6296 -1756.6296 55000 -17628.089 -17628.089 -17715.722 -17715.722 339.14613 339.14613 31687.569 31687.569 1060.5748 1060.5748 Loop time of 6.71246 on 1 procs for 1000 steps with 2000 atoms Performance: 12.872 ns/day, 1.865 hours/ns, 148.977 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4883 | 6.4883 | 6.4883 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080257 | 0.080257 | 0.080257 | 0.0 | 1.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13291 | 0.13291 | 0.13291 | 0.0 | 1.98 Other | | 0.01091 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117692 ave 117692 max 117692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117692 Ave neighs/atom = 58.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.132867709613, Press = -0.799429745016081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17628.089 -17628.089 -17715.722 -17715.722 339.14613 339.14613 31687.569 31687.569 1060.5748 1060.5748 56000 -17635.098 -17635.098 -17718.095 -17718.095 321.20559 321.20559 31678.961 31678.961 3164.4867 3164.4867 Loop time of 6.60118 on 1 procs for 1000 steps with 2000 atoms Performance: 13.089 ns/day, 1.834 hours/ns, 151.488 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3098 | 6.3098 | 6.3098 | 0.0 | 95.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020167 | 0.020167 | 0.020167 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26037 | 0.26037 | 0.26037 | 0.0 | 3.94 Other | | 0.01084 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3028 ave 3028 max 3028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117736 ave 117736 max 117736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117736 Ave neighs/atom = 58.868 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157842689443, Press = -1.41715419558589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17635.098 -17635.098 -17718.095 -17718.095 321.20559 321.20559 31678.961 31678.961 3164.4867 3164.4867 57000 -17630.251 -17630.251 -17716.651 -17716.651 334.37938 334.37938 31696.989 31696.989 -488.66798 -488.66798 Loop time of 5.85193 on 1 procs for 1000 steps with 2000 atoms Performance: 14.764 ns/day, 1.626 hours/ns, 170.884 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6204 | 5.6204 | 5.6204 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060073 | 0.060073 | 0.060073 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14051 | 0.14051 | 0.14051 | 0.0 | 2.40 Other | | 0.03092 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3008 ave 3008 max 3008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117776 ave 117776 max 117776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117776 Ave neighs/atom = 58.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.142526099425, Press = -1.71889033848064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17630.251 -17630.251 -17716.651 -17716.651 334.37938 334.37938 31696.989 31696.989 -488.66798 -488.66798 58000 -17632.393 -17632.393 -17716.827 -17716.827 326.7652 326.7652 31694.089 31694.089 700.20208 700.20208 Loop time of 6.08898 on 1 procs for 1000 steps with 2000 atoms Performance: 14.190 ns/day, 1.691 hours/ns, 164.231 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.926 | 5.926 | 5.926 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019873 | 0.019873 | 0.019873 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 2.17 Other | | 0.01088 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3030 ave 3030 max 3030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117674 ave 117674 max 117674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117674 Ave neighs/atom = 58.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.153692554803, Press = -0.466968336326003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17632.393 -17632.393 -17716.827 -17716.827 326.7652 326.7652 31694.089 31694.089 700.20208 700.20208 59000 -17627.905 -17627.905 -17716.312 -17716.312 342.14657 342.14657 31723.259 31723.259 -3210.3087 -3210.3087 Loop time of 6.43212 on 1 procs for 1000 steps with 2000 atoms Performance: 13.433 ns/day, 1.787 hours/ns, 155.470 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1019 | 6.1019 | 6.1019 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080007 | 0.080007 | 0.080007 | 0.0 | 1.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23931 | 0.23931 | 0.23931 | 0.0 | 3.72 Other | | 0.01091 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005 ave 3005 max 3005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117686 ave 117686 max 117686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117686 Ave neighs/atom = 58.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191164738449, Press = -2.10825242303376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17627.905 -17627.905 -17716.312 -17716.312 342.14657 342.14657 31723.259 31723.259 -3210.3087 -3210.3087 60000 -17631.49 -17631.49 -17715.957 -17715.957 326.89472 326.89472 31656.84 31656.84 4540.7037 4540.7037 Loop time of 6.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 13.270 ns/day, 1.809 hours/ns, 153.589 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2191 | 6.2191 | 6.2191 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039825 | 0.039825 | 0.039825 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22104 | 0.22104 | 0.22104 | 0.0 | 3.39 Other | | 0.03089 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117584 ave 117584 max 117584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117584 Ave neighs/atom = 58.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.189733378829, Press = -0.346827421118136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17631.49 -17631.49 -17715.957 -17715.957 326.89472 326.89472 31656.84 31656.84 4540.7037 4540.7037 61000 -17634.253 -17634.253 -17719.109 -17719.109 328.40265 328.40265 31706.934 31706.934 -224.74743 -224.74743 Loop time of 6.16587 on 1 procs for 1000 steps with 2000 atoms Performance: 14.013 ns/day, 1.713 hours/ns, 162.183 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9055 | 5.9055 | 5.9055 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039671 | 0.039671 | 0.039671 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20995 | 0.20995 | 0.20995 | 0.0 | 3.41 Other | | 0.01069 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3024 ave 3024 max 3024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117872 ave 117872 max 117872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117872 Ave neighs/atom = 58.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208502950723, Press = -1.08003642168277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17634.253 -17634.253 -17719.109 -17719.109 328.40265 328.40265 31706.934 31706.934 -224.74743 -224.74743 62000 -17628.172 -17628.172 -17715.163 -17715.163 336.66653 336.66653 31698.529 31698.529 -258.83795 -258.83795 Loop time of 6.02248 on 1 procs for 1000 steps with 2000 atoms Performance: 14.346 ns/day, 1.673 hours/ns, 166.045 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8605 | 5.8605 | 5.8605 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020105 | 0.020105 | 0.020105 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13107 | 0.13107 | 0.13107 | 0.0 | 2.18 Other | | 0.01079 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3035 ave 3035 max 3035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117576 ave 117576 max 117576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117576 Ave neighs/atom = 58.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.182092715663, Press = -1.42813701118699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17628.172 -17628.172 -17715.163 -17715.163 336.66653 336.66653 31698.529 31698.529 -258.83795 -258.83795 63000 -17629.859 -17629.859 -17715.457 -17715.457 331.27154 331.27154 31719.265 31719.265 -2914.5556 -2914.5556 Loop time of 6.86522 on 1 procs for 1000 steps with 2000 atoms Performance: 12.585 ns/day, 1.907 hours/ns, 145.662 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.514 | 6.514 | 6.514 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039831 | 0.039831 | 0.039831 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28056 | 0.28056 | 0.28056 | 0.0 | 4.09 Other | | 0.03081 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3018 ave 3018 max 3018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117748 ave 117748 max 117748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117748 Ave neighs/atom = 58.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.19876246549, Press = -1.23169092876076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17629.859 -17629.859 -17715.457 -17715.457 331.27154 331.27154 31719.265 31719.265 -2914.5556 -2914.5556 64000 -17630.132 -17630.132 -17716.39 -17716.39 333.82539 333.82539 31687.4 31687.4 778.54856 778.54856 Loop time of 5.99183 on 1 procs for 1000 steps with 2000 atoms Performance: 14.420 ns/day, 1.664 hours/ns, 166.894 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8118 | 5.8118 | 5.8118 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019424 | 0.019424 | 0.019424 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14984 | 0.14984 | 0.14984 | 0.0 | 2.50 Other | | 0.01075 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117620 ave 117620 max 117620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117620 Ave neighs/atom = 58.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.258401106467, Press = -0.912927223368748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17630.132 -17630.132 -17716.39 -17716.39 333.82539 333.82539 31687.4 31687.4 778.54856 778.54856 65000 -17631.742 -17631.742 -17717.509 -17717.509 331.92884 331.92884 31708.103 31708.103 -677.1698 -677.1698 Loop time of 6.18329 on 1 procs for 1000 steps with 2000 atoms Performance: 13.973 ns/day, 1.718 hours/ns, 161.726 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9097 | 5.9097 | 5.9097 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06022 | 0.06022 | 0.06022 | 0.0 | 0.97 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20245 | 0.20245 | 0.20245 | 0.0 | 3.27 Other | | 0.0109 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117692 ave 117692 max 117692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117692 Ave neighs/atom = 58.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.243887745864, Press = -1.42399727763006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17631.742 -17631.742 -17717.509 -17717.509 331.92884 331.92884 31708.103 31708.103 -677.1698 -677.1698 66000 -17630.174 -17630.174 -17715.642 -17715.642 330.77127 330.77127 31673.857 31673.857 2409.1028 2409.1028 Loop time of 6.47762 on 1 procs for 1000 steps with 2000 atoms Performance: 13.338 ns/day, 1.799 hours/ns, 154.378 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1657 | 6.1657 | 6.1657 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04069 | 0.04069 | 0.04069 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26033 | 0.26033 | 0.26033 | 0.0 | 4.02 Other | | 0.01088 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3023 ave 3023 max 3023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117584 ave 117584 max 117584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117584 Ave neighs/atom = 58.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.224853151318, Press = -1.21072281391161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17630.174 -17630.174 -17715.642 -17715.642 330.77127 330.77127 31673.857 31673.857 2409.1028 2409.1028 67000 -17631.533 -17631.533 -17716.173 -17716.173 327.56594 327.56594 31705.675 31705.675 -1020.0036 -1020.0036 Loop time of 5.77653 on 1 procs for 1000 steps with 2000 atoms Performance: 14.957 ns/day, 1.605 hours/ns, 173.114 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4462 | 5.4462 | 5.4462 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059494 | 0.059494 | 0.059494 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26015 | 0.26015 | 0.26015 | 0.0 | 4.50 Other | | 0.01065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117726 ave 117726 max 117726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117726 Ave neighs/atom = 58.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.213269717422, Press = -1.85323691524373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17631.533 -17631.533 -17716.173 -17716.173 327.56594 327.56594 31705.675 31705.675 -1020.0036 -1020.0036 68000 -17626.329 -17626.329 -17715.394 -17715.394 344.68814 344.68814 31694.165 31694.165 77.742004 77.742004 Loop time of 6.03947 on 1 procs for 1000 steps with 2000 atoms Performance: 14.306 ns/day, 1.678 hours/ns, 165.577 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7897 | 5.7897 | 5.7897 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039235 | 0.039235 | 0.039235 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 2.98 Other | | 0.03048 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2998 ave 2998 max 2998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117640 ave 117640 max 117640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117640 Ave neighs/atom = 58.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31697.8756478624 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0