# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56183634698391*${_u_distance} variable latticeconst_converted equal 3.56183634698391*1 lattice fcc ${latticeconst_converted} lattice fcc 3.56183634698391 Lattice spacing in x,y,z = 3.56184 3.56184 3.56184 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6184 35.6184 35.6184) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000509977 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ni__MO_322509103239_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45187.8714023765 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*${_u_distance}) variable V0_metal equal 45187.8714023765/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45187.8714023765*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45187.8714023765 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15607.967 -15607.967 -15759.499 -15759.499 293.15 293.15 45187.871 45187.871 3581.8102 3581.8102 1000 -15446.214 -15446.214 -15604.298 -15604.298 305.82284 305.82284 45507.11 45507.11 1553.0754 1553.0754 Loop time of 34.8263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.674 hours/ns, 28.714 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.115 | 34.115 | 34.115 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.48903 | 0.48903 | 0.48903 | 0.0 | 1.40 Other | | 0.06348 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15446.214 -15446.214 -15604.298 -15604.298 305.82284 305.82284 45507.11 45507.11 1553.0754 1553.0754 2000 -15457.552 -15457.552 -15602.551 -15602.551 280.51164 280.51164 45530.778 45530.778 336.33947 336.33947 Loop time of 34.7988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.666 hours/ns, 28.737 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.197 | 34.197 | 34.197 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15636 | 0.15636 | 0.15636 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 1.21 Other | | 0.02229 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891950 ave 891950 max 891950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891950 Ave neighs/atom = 222.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15457.552 -15457.552 -15602.551 -15602.551 280.51164 280.51164 45530.778 45530.778 336.33947 336.33947 3000 -15453.204 -15453.204 -15604.246 -15604.246 292.20273 292.20273 45550.74 45550.74 -308.81583 -308.81583 Loop time of 35.4453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.846 hours/ns, 28.212 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.788 | 34.788 | 34.788 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.38603 | 0.38603 | 0.38603 | 0.0 | 1.09 Other | | 0.1029 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891158 ave 891158 max 891158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891158 Ave neighs/atom = 222.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15453.204 -15453.204 -15604.246 -15604.246 292.20273 292.20273 45550.74 45550.74 -308.81583 -308.81583 4000 -15454.016 -15454.016 -15602.665 -15602.665 287.57157 287.57157 45562.665 45562.665 -696.53487 -696.53487 Loop time of 34.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.635 hours/ns, 28.830 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.921 | 33.921 | 33.921 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.58226 | 0.58226 | 0.58226 | 0.0 | 1.68 Other | | 0.0539 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891430 ave 891430 max 891430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891430 Ave neighs/atom = 222.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15454.016 -15454.016 -15602.665 -15602.665 287.57157 287.57157 45562.665 45562.665 -696.53487 -696.53487 5000 -15454.375 -15454.375 -15604.612 -15604.612 290.6435 290.6435 45579.036 45579.036 -1340.9258 -1340.9258 Loop time of 34.8925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.692 hours/ns, 28.659 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.206 | 34.206 | 34.206 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17763 | 0.17763 | 0.17763 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46569 | 0.46569 | 0.46569 | 0.0 | 1.33 Other | | 0.04286 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891412 ave 891412 max 891412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891412 Ave neighs/atom = 222.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.062657968247, Press = 295.558191193893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15454.375 -15454.375 -15604.612 -15604.612 290.6435 290.6435 45579.036 45579.036 -1340.9258 -1340.9258 6000 -15452.768 -15452.768 -15605.636 -15605.636 295.73365 295.73365 45601.831 45601.831 -2255.5392 -2255.5392 Loop time of 36.6316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.299 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.872 | 35.872 | 35.872 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52293 | 0.52293 | 0.52293 | 0.0 | 1.43 Other | | 0.1188 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891434 ave 891434 max 891434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891434 Ave neighs/atom = 222.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.503115777992, Press = -5.89475912569502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15452.768 -15452.768 -15605.636 -15605.636 295.73365 295.73365 45601.831 45601.831 -2255.5392 -2255.5392 7000 -15455.504 -15455.504 -15607.414 -15607.414 293.88027 293.88027 45577.138 45577.138 -1427.6639 -1427.6639 Loop time of 34.6821 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.634 hours/ns, 28.833 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.039 | 34.039 | 34.039 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094015 | 0.094015 | 0.094015 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4662 | 0.4662 | 0.4662 | 0.0 | 1.34 Other | | 0.08301 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891374 ave 891374 max 891374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891374 Ave neighs/atom = 222.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136896116809, Press = -15.7558746220592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15455.504 -15455.504 -15607.414 -15607.414 293.88027 293.88027 45577.138 45577.138 -1427.6639 -1427.6639 8000 -15452.099 -15452.099 -15603.633 -15603.633 293.15133 293.15133 45546.548 45546.548 -43.435467 -43.435467 Loop time of 34.746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.652 hours/ns, 28.780 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.054 | 34.054 | 34.054 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.49607 | 0.49607 | 0.49607 | 0.0 | 1.43 Other | | 0.06329 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891936 ave 891936 max 891936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891936 Ave neighs/atom = 222.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.772881215785, Press = -0.488214771966487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15452.099 -15452.099 -15603.633 -15603.633 293.15133 293.15133 45546.548 45546.548 -43.435467 -43.435467 9000 -15458.11 -15458.11 -15608.127 -15608.127 290.21648 290.21648 45534.168 45534.168 97.79771 97.79771 Loop time of 34.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.478 ns/day, 9.687 hours/ns, 28.675 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.406 | 34.406 | 34.406 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32752 | 0.32752 | 0.32752 | 0.0 | 0.94 Other | | 0.02293 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891690 ave 891690 max 891690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891690 Ave neighs/atom = 222.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.459358619479, Press = 3.33072330595537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15458.11 -15458.11 -15608.127 -15608.127 290.21648 290.21648 45534.168 45534.168 97.79771 97.79771 10000 -15454.102 -15454.102 -15604.578 -15604.578 291.10634 291.10634 45529.421 45529.421 546.70287 546.70287 Loop time of 35.4455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.846 hours/ns, 28.212 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.706 | 34.706 | 34.706 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13668 | 0.13668 | 0.13668 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53948 | 0.53948 | 0.53948 | 0.0 | 1.52 Other | | 0.06292 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891882 ave 891882 max 891882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891882 Ave neighs/atom = 222.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.531885646946, Press = 2.65415147504352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15454.102 -15454.102 -15604.578 -15604.578 291.10634 291.10634 45529.421 45529.421 546.70287 546.70287 11000 -15452.695 -15452.695 -15604.257 -15604.257 293.20749 293.20749 45522.599 45522.599 857.84743 857.84743 Loop time of 35.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.433 ns/day, 9.864 hours/ns, 28.161 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.748 | 34.748 | 34.748 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61211 | 0.61211 | 0.61211 | 0.0 | 1.72 Other | | 0.023 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891950 ave 891950 max 891950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891950 Ave neighs/atom = 222.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.30258810921, Press = 5.0107807059347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15452.695 -15452.695 -15604.257 -15604.257 293.20749 293.20749 45522.599 45522.599 857.84743 857.84743 12000 -15455.045 -15455.045 -15607.234 -15607.234 294.42082 294.42082 45507.498 45507.498 1320.6726 1320.6726 Loop time of 31.8712 on 1 procs for 1000 steps with 4000 atoms Performance: 2.711 ns/day, 8.853 hours/ns, 31.376 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.279 | 31.279 | 31.279 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098432 | 0.098432 | 0.098432 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45062 | 0.45062 | 0.45062 | 0.0 | 1.41 Other | | 0.04326 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891746 ave 891746 max 891746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891746 Ave neighs/atom = 222.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.35039504699, Press = 7.77218742959251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15455.045 -15455.045 -15607.234 -15607.234 294.42082 294.42082 45507.498 45507.498 1320.6726 1320.6726 13000 -15451.247 -15451.247 -15604.647 -15604.647 296.76219 296.76219 45523.789 45523.789 772.31124 772.31124 Loop time of 32.0573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.695 ns/day, 8.905 hours/ns, 31.194 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.463 | 31.463 | 31.463 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41525 | 0.41525 | 0.41525 | 0.0 | 1.30 Other | | 0.06241 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892236 ave 892236 max 892236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892236 Ave neighs/atom = 223.059 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.510191123802, Press = 9.27061791949288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15451.247 -15451.247 -15604.647 -15604.647 296.76219 296.76219 45523.789 45523.789 772.31124 772.31124 14000 -15458.404 -15458.404 -15607.552 -15607.552 288.53711 288.53711 45545.687 45545.687 -318.1588 -318.1588 Loop time of 32.6083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.058 hours/ns, 30.667 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.024 | 32.024 | 32.024 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11113 | 0.11113 | 0.11113 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40965 | 0.40965 | 0.40965 | 0.0 | 1.26 Other | | 0.06304 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891880 ave 891880 max 891880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891880 Ave neighs/atom = 222.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.42002817454, Press = 8.38087119325472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15458.404 -15458.404 -15607.552 -15607.552 288.53711 288.53711 45545.687 45545.687 -318.1588 -318.1588 15000 -15451.102 -15451.102 -15605.819 -15605.819 299.30935 299.30935 45576.476 45576.476 -1195.5445 -1195.5445 Loop time of 31.8156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.838 hours/ns, 31.431 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.188 | 31.188 | 31.188 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11734 | 0.11734 | 0.11734 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4476 | 0.4476 | 0.4476 | 0.0 | 1.41 Other | | 0.06283 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891858 ave 891858 max 891858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891858 Ave neighs/atom = 222.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.35041483866, Press = 5.27746622892202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15451.102 -15451.102 -15605.819 -15605.819 299.30935 299.30935 45576.476 45576.476 -1195.5445 -1195.5445 16000 -15458.601 -15458.601 -15608.476 -15608.476 289.94429 289.94429 45580.148 45580.148 -1656.6013 -1656.6013 Loop time of 31.5102 on 1 procs for 1000 steps with 4000 atoms Performance: 2.742 ns/day, 8.753 hours/ns, 31.736 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.901 | 30.901 | 30.901 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43929 | 0.43929 | 0.43929 | 0.0 | 1.39 Other | | 0.06309 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891762 ave 891762 max 891762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891762 Ave neighs/atom = 222.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.28215994033, Press = 2.66210668650717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15458.601 -15458.601 -15608.476 -15608.476 289.94429 289.94429 45580.148 45580.148 -1656.6013 -1656.6013 17000 -15453.744 -15453.744 -15604.658 -15604.658 291.95355 291.95355 45579.974 45579.974 -1366.731 -1366.731 Loop time of 31.149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.774 ns/day, 8.653 hours/ns, 32.104 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.591 | 30.591 | 30.591 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13731 | 0.13731 | 0.13731 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39577 | 0.39577 | 0.39577 | 0.0 | 1.27 Other | | 0.02467 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891570 ave 891570 max 891570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891570 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.271124790988, Press = 0.331503329326099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15453.744 -15453.744 -15604.658 -15604.658 291.95355 291.95355 45579.974 45579.974 -1366.731 -1366.731 18000 -15453.612 -15453.612 -15602.839 -15602.839 288.69043 288.69043 45562.899 45562.899 -654.50586 -654.50586 Loop time of 31.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.091 | 31.091 | 31.091 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32252 | 0.32252 | 0.32252 | 0.0 | 1.02 Other | | 0.06299 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891530 ave 891530 max 891530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891530 Ave neighs/atom = 222.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.32090873457, Press = -0.887051002975629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15453.612 -15453.612 -15602.839 -15602.839 288.69043 288.69043 45562.899 45562.899 -654.50586 -654.50586 19000 -15452.024 -15452.024 -15606.251 -15606.251 298.36085 298.36085 45544.288 45544.288 -6.3464451 -6.3464451 Loop time of 31.456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.790 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.836 | 30.836 | 30.836 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13748 | 0.13748 | 0.13748 | 0.0 | 0.44 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.41953 | 0.41953 | 0.41953 | 0.0 | 1.33 Other | | 0.0628 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891598 ave 891598 max 891598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891598 Ave neighs/atom = 222.899 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.467323105783, Press = -1.3672034310835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15452.024 -15452.024 -15606.251 -15606.251 298.36085 298.36085 45544.288 45544.288 -6.3464451 -6.3464451 20000 -15451.798 -15451.798 -15602.258 -15602.258 291.0742 291.0742 45512.623 45512.623 1363.5646 1363.5646 Loop time of 33.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.091 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.364 | 32.364 | 32.364 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33839 | 0.33839 | 0.33839 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50709 | 0.50709 | 0.50709 | 0.0 | 1.53 Other | | 0.0235 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891932 ave 891932 max 891932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891932 Ave neighs/atom = 222.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.53188591118, Press = -1.29505079701092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15451.798 -15451.798 -15602.258 -15602.258 291.0742 291.0742 45512.623 45512.623 1363.5646 1363.5646 21000 -15456.734 -15456.734 -15606.571 -15606.571 289.86927 289.86927 45484.832 45484.832 2090.3015 2090.3015 Loop time of 34.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.613 hours/ns, 28.897 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.965 | 33.965 | 33.965 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43694 | 0.43694 | 0.43694 | 0.0 | 1.26 Other | | 0.08358 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891750 ave 891750 max 891750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891750 Ave neighs/atom = 222.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.616522006747, Press = 0.269881666549522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15456.734 -15456.734 -15606.571 -15606.571 289.86927 289.86927 45484.832 45484.832 2090.3015 2090.3015 22000 -15454.577 -15454.577 -15607.367 -15607.367 295.58172 295.58172 45501.736 45501.736 1444.3474 1444.3474 Loop time of 32.2041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.052 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.655 | 31.655 | 31.655 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13619 | 0.13619 | 0.13619 | 0.0 | 0.42 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.36948 | 0.36948 | 0.36948 | 0.0 | 1.15 Other | | 0.04324 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892106 ave 892106 max 892106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892106 Ave neighs/atom = 223.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.638590468042, Press = 1.83760437434026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15454.577 -15454.577 -15607.367 -15607.367 295.58172 295.58172 45501.736 45501.736 1444.3474 1444.3474 23000 -15456.128 -15456.128 -15607.686 -15607.686 293.20088 293.20088 45519.689 45519.689 717.18745 717.18745 Loop time of 32.5655 on 1 procs for 1000 steps with 4000 atoms Performance: 2.653 ns/day, 9.046 hours/ns, 30.707 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.99 | 31.99 | 31.99 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18094 | 0.18094 | 0.18094 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3714 | 0.3714 | 0.3714 | 0.0 | 1.14 Other | | 0.02345 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892238 ave 892238 max 892238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892238 Ave neighs/atom = 223.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.539512893711, Press = 2.3227978242692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15456.128 -15456.128 -15607.686 -15607.686 293.20088 293.20088 45519.689 45519.689 717.18745 717.18745 24000 -15453.435 -15453.435 -15602.525 -15602.525 288.42563 288.42563 45534.923 45534.923 419.85175 419.85175 Loop time of 32.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 2.676 ns/day, 8.969 hours/ns, 30.971 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.76 | 31.76 | 31.76 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 0.96 Other | | 0.02344 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892160 ave 892160 max 892160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892160 Ave neighs/atom = 223.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.521161409354, Press = 2.10754414982215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15453.435 -15453.435 -15602.525 -15602.525 288.42563 288.42563 45534.923 45534.923 419.85175 419.85175 25000 -15450.526 -15450.526 -15604.298 -15604.298 297.48212 297.48212 45546.995 45546.995 -87.693688 -87.693688 Loop time of 33.4251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.285 hours/ns, 29.918 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.732 | 32.732 | 32.732 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53178 | 0.53178 | 0.53178 | 0.0 | 1.59 Other | | 0.06321 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891660 ave 891660 max 891660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891660 Ave neighs/atom = 222.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.499393324977, Press = 2.32176866879345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15450.526 -15450.526 -15604.298 -15604.298 297.48212 297.48212 45546.995 45546.995 -87.693688 -87.693688 26000 -15455.531 -15455.531 -15606.37 -15606.37 291.80766 291.80766 45574.385 45574.385 -1310.1978 -1310.1978 Loop time of 33.2975 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.249 hours/ns, 30.032 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.654 | 32.654 | 32.654 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44124 | 0.44124 | 0.44124 | 0.0 | 1.33 Other | | 0.0834 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891574 ave 891574 max 891574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891574 Ave neighs/atom = 222.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.58865611094, Press = 3.4534904440597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15455.531 -15455.531 -15606.37 -15606.37 291.80766 291.80766 45574.385 45574.385 -1310.1978 -1310.1978 27000 -15451.651 -15451.651 -15604.101 -15604.101 294.92416 294.92416 45612.803 45612.803 -2595.4004 -2595.4004 Loop time of 31.9504 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.299 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.415 | 31.415 | 31.415 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096579 | 0.096579 | 0.096579 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 1.18 Other | | 0.06249 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891534 ave 891534 max 891534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891534 Ave neighs/atom = 222.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.649881907984, Press = 2.11120141069998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15451.651 -15451.651 -15604.101 -15604.101 294.92416 294.92416 45612.803 45612.803 -2595.4004 -2595.4004 28000 -15451.89 -15451.89 -15605.133 -15605.133 296.45876 296.45876 45586.502 45586.502 -1631.442 -1631.442 Loop time of 31.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 2.732 ns/day, 8.785 hours/ns, 31.619 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.896 | 30.896 | 30.896 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23777 | 0.23777 | 0.23777 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46978 | 0.46978 | 0.46978 | 0.0 | 1.49 Other | | 0.02292 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891222 ave 891222 max 891222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891222 Ave neighs/atom = 222.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622178391942, Press = 0.568170702711863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15451.89 -15451.89 -15605.133 -15605.133 296.45876 296.45876 45586.502 45586.502 -1631.442 -1631.442 29000 -15453.5 -15453.5 -15604.223 -15604.223 291.58405 291.58405 45564.533 45564.533 -746.8685 -746.8685 Loop time of 31.9292 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.869 hours/ns, 31.319 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.339 | 31.339 | 31.339 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17641 | 0.17641 | 0.17641 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33142 | 0.33142 | 0.33142 | 0.0 | 1.04 Other | | 0.08267 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891578 ave 891578 max 891578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891578 Ave neighs/atom = 222.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.571682461776, Press = 0.0567443833928737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15453.5 -15453.5 -15604.223 -15604.223 291.58405 291.58405 45564.533 45564.533 -746.8685 -746.8685 30000 -15454.516 -15454.516 -15607.013 -15607.013 295.0172 295.0172 45545.622 45545.622 -179.08551 -179.08551 Loop time of 31.7152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.810 hours/ns, 31.531 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.876 | 30.876 | 30.876 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23776 | 0.23776 | 0.23776 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55866 | 0.55866 | 0.55866 | 0.0 | 1.76 Other | | 0.0426 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891484 ave 891484 max 891484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891484 Ave neighs/atom = 222.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.529303728389, Press = 0.0567134183313746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15454.516 -15454.516 -15607.013 -15607.013 295.0172 295.0172 45545.622 45545.622 -179.08551 -179.08551 31000 -15451.84 -15451.84 -15605.896 -15605.896 298.03176 298.03176 45526.2 45526.2 680.66743 680.66743 Loop time of 30.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.442 hours/ns, 32.905 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.964 | 29.964 | 29.964 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077326 | 0.077326 | 0.077326 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30548 | 0.30548 | 0.30548 | 0.0 | 1.01 Other | | 0.04364 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891754 ave 891754 max 891754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891754 Ave neighs/atom = 222.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.513769147101, Press = -0.79561300761682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15451.84 -15451.84 -15605.896 -15605.896 298.03176 298.03176 45526.2 45526.2 680.66743 680.66743 32000 -15454.557 -15454.557 -15602.291 -15602.291 285.8 285.8 45466.009 45466.009 3070.5084 3070.5084 Loop time of 29.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.889 ns/day, 8.308 hours/ns, 33.436 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.287 | 29.287 | 29.287 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19735 | 0.19735 | 0.19735 | 0.0 | 0.66 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38034 | 0.38034 | 0.38034 | 0.0 | 1.27 Other | | 0.04312 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891994 ave 891994 max 891994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891994 Ave neighs/atom = 222.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.520584789438, Press = -0.887862570067003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15454.557 -15454.557 -15602.291 -15602.291 285.8 285.8 45466.009 45466.009 3070.5084 3070.5084 33000 -15453.485 -15453.485 -15603.248 -15603.248 289.7278 289.7278 45498.768 45498.768 1816.0061 1816.0061 Loop time of 28.6242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.018 ns/day, 7.951 hours/ns, 34.936 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.096 | 28.096 | 28.096 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38924 | 0.38924 | 0.38924 | 0.0 | 1.36 Other | | 0.02275 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892408 ave 892408 max 892408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892408 Ave neighs/atom = 223.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.529238911579, Press = 1.02458523436426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15453.485 -15453.485 -15603.248 -15603.248 289.7278 289.7278 45498.768 45498.768 1816.0061 1816.0061 34000 -15454.455 -15454.455 -15605.94 -15605.94 293.05754 293.05754 45514.093 45514.093 1017.6004 1017.6004 Loop time of 31.8574 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.417 | 31.417 | 31.417 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097101 | 0.097101 | 0.097101 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31986 | 0.31986 | 0.31986 | 0.0 | 1.00 Other | | 0.02301 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892060 ave 892060 max 892060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892060 Ave neighs/atom = 223.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.574605481278, Press = 1.40495229295077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15454.455 -15454.455 -15605.94 -15605.94 293.05754 293.05754 45514.093 45514.093 1017.6004 1017.6004 35000 -15455.211 -15455.211 -15603.431 -15603.431 286.74148 286.74148 45525.407 45525.407 712.7291 712.7291 Loop time of 31.5224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.723 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.914 | 30.914 | 30.914 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097239 | 0.097239 | 0.097239 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46745 | 0.46745 | 0.46745 | 0.0 | 1.48 Other | | 0.0434 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892040 ave 892040 max 892040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892040 Ave neighs/atom = 223.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.622176308247, Press = 1.79052777812103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15455.211 -15455.211 -15603.431 -15603.431 286.74148 286.74148 45525.407 45525.407 712.7291 712.7291 36000 -15445.814 -15445.814 -15600.561 -15600.561 299.36816 299.36816 45555.881 45555.881 -90.644743 -90.644743 Loop time of 29.7752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.902 ns/day, 8.271 hours/ns, 33.585 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.226 | 29.226 | 29.226 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086837 | 0.086837 | 0.086837 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42743 | 0.42743 | 0.42743 | 0.0 | 1.44 Other | | 0.03516 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891848 ave 891848 max 891848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891848 Ave neighs/atom = 222.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.692847089899, Press = 2.39911759438813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15445.814 -15445.814 -15600.561 -15600.561 299.36816 299.36816 45555.881 45555.881 -90.644743 -90.644743 37000 -15454.216 -15454.216 -15607.222 -15607.222 296.00101 296.00101 45595.675 45595.675 -2062.4157 -2062.4157 Loop time of 29.1733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.104 hours/ns, 34.278 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.532 | 28.532 | 28.532 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17801 | 0.17801 | 0.17801 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39952 | 0.39952 | 0.39952 | 0.0 | 1.37 Other | | 0.06354 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891682 ave 891682 max 891682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891682 Ave neighs/atom = 222.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.740487349163, Press = 3.2283403558668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15454.216 -15454.216 -15607.222 -15607.222 296.00101 296.00101 45595.675 45595.675 -2062.4157 -2062.4157 38000 -15448.984 -15448.984 -15599.648 -15599.648 291.4689 291.4689 45597.025 45597.025 -1684.3585 -1684.3585 Loop time of 30.424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.840 ns/day, 8.451 hours/ns, 32.869 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.788 | 29.788 | 29.788 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39287 | 0.39287 | 0.39287 | 0.0 | 1.29 Other | | 0.08384 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891590 ave 891590 max 891590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891590 Ave neighs/atom = 222.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793882520993, Press = 1.37954807121214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15448.984 -15448.984 -15599.648 -15599.648 291.4689 291.4689 45597.025 45597.025 -1684.3585 -1684.3585 39000 -15453.48 -15453.48 -15605.768 -15605.768 294.61261 294.61261 45581.255 45581.255 -1504.7915 -1504.7915 Loop time of 30.1387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.867 ns/day, 8.372 hours/ns, 33.180 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.512 | 29.512 | 29.512 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13819 | 0.13819 | 0.13819 | 0.0 | 0.46 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.36433 | 0.36433 | 0.36433 | 0.0 | 1.21 Other | | 0.124 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891194 ave 891194 max 891194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891194 Ave neighs/atom = 222.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806436020345, Press = 0.646247718744727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15453.48 -15453.48 -15605.768 -15605.768 294.61261 294.61261 45581.255 45581.255 -1504.7915 -1504.7915 40000 -15455.245 -15455.245 -15604.824 -15604.824 289.37182 289.37182 45572.832 45572.832 -1128.5834 -1128.5834 Loop time of 29.5798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.217 hours/ns, 33.807 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.129 | 29.129 | 29.129 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.26961 | 0.26961 | 0.26961 | 0.0 | 0.91 Other | | 0.06336 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891362 ave 891362 max 891362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891362 Ave neighs/atom = 222.84 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.835360076038, Press = -0.0100564649196593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15455.245 -15455.245 -15604.824 -15604.824 289.37182 289.37182 45572.832 45572.832 -1128.5834 -1128.5834 41000 -15446.647 -15446.647 -15600.363 -15600.363 297.37516 297.37516 45569.753 45569.753 -663.35503 -663.35503 Loop time of 31.3157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.699 hours/ns, 31.933 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.818 | 30.818 | 30.818 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35821 | 0.35821 | 0.35821 | 0.0 | 1.14 Other | | 0.02289 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891614 ave 891614 max 891614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891614 Ave neighs/atom = 222.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86581925245, Press = -0.407851163002939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15446.647 -15446.647 -15600.363 -15600.363 297.37516 297.37516 45569.753 45569.753 -663.35503 -663.35503 42000 -15455.711 -15455.711 -15606.511 -15606.511 291.73263 291.73263 45534.164 45534.164 202.31709 202.31709 Loop time of 29.9407 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.399 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.392 | 29.392 | 29.392 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35962 | 0.35962 | 0.35962 | 0.0 | 1.20 Other | | 0.02268 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891334 ave 891334 max 891334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891334 Ave neighs/atom = 222.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91246992409, Press = -1.25148630741959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15455.711 -15455.711 -15606.511 -15606.511 291.73263 291.73263 45534.164 45534.164 202.31709 202.31709 43000 -15448.846 -15448.846 -15599.798 -15599.798 292.02722 292.02722 45496.535 45496.535 2062.7137 2062.7137 Loop time of 28.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.070 ns/day, 7.816 hours/ns, 35.538 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.533 | 27.533 | 27.533 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11648 | 0.11648 | 0.11648 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40708 | 0.40708 | 0.40708 | 0.0 | 1.45 Other | | 0.08245 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891762 ave 891762 max 891762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891762 Ave neighs/atom = 222.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946336929721, Press = -0.837487936766155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15448.846 -15448.846 -15599.798 -15599.798 292.02722 292.02722 45496.535 45496.535 2062.7137 2062.7137 44000 -15455.177 -15455.177 -15605.475 -15605.475 290.76174 290.76174 45506.469 45506.469 1358.7325 1358.7325 Loop time of 29.0893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.377 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.535 | 28.535 | 28.535 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36843 | 0.36843 | 0.36843 | 0.0 | 1.27 Other | | 0.04849 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891764 ave 891764 max 891764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891764 Ave neighs/atom = 222.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.960725514753, Press = 0.540571928862036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15455.177 -15455.177 -15605.475 -15605.475 290.76174 290.76174 45506.469 45506.469 1358.7325 1358.7325 45000 -15454.356 -15454.356 -15607.322 -15607.322 295.92204 295.92204 45508.543 45508.543 1172.8866 1172.8866 Loop time of 28.7172 on 1 procs for 1000 steps with 4000 atoms Performance: 3.009 ns/day, 7.977 hours/ns, 34.822 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.079 | 28.079 | 28.079 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1572 | 0.1572 | 0.1572 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39792 | 0.39792 | 0.39792 | 0.0 | 1.39 Other | | 0.08256 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891902 ave 891902 max 891902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891902 Ave neighs/atom = 222.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.991732096204, Press = 0.85220307708881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15454.356 -15454.356 -15607.322 -15607.322 295.92204 295.92204 45508.543 45508.543 1172.8866 1172.8866 46000 -15457.79 -15457.79 -15609.98 -15609.98 294.42103 294.42103 45511.621 45511.621 884.38467 884.38467 Loop time of 25.777 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.160 hours/ns, 38.794 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.281 | 25.281 | 25.281 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33711 | 0.33711 | 0.33711 | 0.0 | 1.31 Other | | 0.04272 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892136 ave 892136 max 892136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892136 Ave neighs/atom = 223.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962482933217, Press = 1.33293091993984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15457.79 -15457.79 -15609.98 -15609.98 294.42103 294.42103 45511.621 45511.621 884.38467 884.38467 47000 -15453.214 -15453.214 -15601.998 -15601.998 287.83309 287.83309 45525.638 45525.638 781.86582 781.86582 Loop time of 29.4485 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.180 hours/ns, 33.958 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.891 | 28.891 | 28.891 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20667 | 0.20667 | 0.20667 | 0.0 | 0.70 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32871 | 0.32871 | 0.32871 | 0.0 | 1.12 Other | | 0.02242 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 892342 ave 892342 max 892342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 892342 Ave neighs/atom = 223.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944715923662, Press = 2.25520305734708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15453.214 -15453.214 -15601.998 -15601.998 287.83309 287.83309 45525.638 45525.638 781.86582 781.86582 48000 -15454.814 -15454.814 -15607.054 -15607.054 294.51757 294.51757 45569.086 45569.086 -1133.0481 -1133.0481 Loop time of 26.3113 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.006 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.854 | 25.854 | 25.854 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087439 | 0.087439 | 0.087439 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32751 | 0.32751 | 0.32751 | 0.0 | 1.24 Other | | 0.04252 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891590 ave 891590 max 891590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891590 Ave neighs/atom = 222.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.897327055149, Press = 3.03721524509455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15454.814 -15454.814 -15607.054 -15607.054 294.51757 294.51757 45569.086 45569.086 -1133.0481 -1133.0481 49000 -15456.248 -15456.248 -15606.887 -15606.887 291.42082 291.42082 45575.233 45575.233 -1385.6258 -1385.6258 Loop time of 26.2552 on 1 procs for 1000 steps with 4000 atoms Performance: 3.291 ns/day, 7.293 hours/ns, 38.088 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37592 | 0.37592 | 0.37592 | 0.0 | 1.43 Other | | 0.06277 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891602 ave 891602 max 891602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891602 Ave neighs/atom = 222.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.902713541943, Press = 1.44802212201135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15456.248 -15456.248 -15606.887 -15606.887 291.42082 291.42082 45575.233 45575.233 -1385.6258 -1385.6258 50000 -15445.722 -15445.722 -15601.924 -15601.924 302.18363 302.18363 45592.443 45592.443 -1568.0306 -1568.0306 Loop time of 26.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 3.262 ns/day, 7.357 hours/ns, 37.757 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.9 | 25.9 | 25.9 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15588 | 0.15588 | 0.15588 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37667 | 0.37667 | 0.37667 | 0.0 | 1.42 Other | | 0.0522 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891686 ave 891686 max 891686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891686 Ave neighs/atom = 222.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.941613209618, Press = 0.876968866745818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15445.722 -15445.722 -15601.924 -15601.924 302.18363 302.18363 45592.443 45592.443 -1568.0306 -1568.0306 51000 -15457.077 -15457.077 -15608.521 -15608.521 292.97921 292.97921 45579.08 45579.08 -1575.6055 -1575.6055 Loop time of 28.3382 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.872 hours/ns, 35.288 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.712 | 27.712 | 27.712 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17583 | 0.17583 | 0.17583 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38747 | 0.38747 | 0.38747 | 0.0 | 1.37 Other | | 0.06235 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891284 ave 891284 max 891284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891284 Ave neighs/atom = 222.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.958074054816, Press = 0.429588131510027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15457.077 -15457.077 -15608.521 -15608.521 292.97921 292.97921 45579.08 45579.08 -1575.6055 -1575.6055 52000 -15451.21 -15451.21 -15605.25 -15605.25 298.00018 298.00018 45575.002 45575.002 -1170.8217 -1170.8217 Loop time of 27.1851 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.785 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.651 | 26.651 | 26.651 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34501 | 0.34501 | 0.34501 | 0.0 | 1.27 Other | | 0.07257 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891500 ave 891500 max 891500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891500 Ave neighs/atom = 222.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 45542.4040367355 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0