# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.205006867647171*${_u_distance} variable latticeconst_converted equal 4.205006867647171*1 lattice fcc ${latticeconst_converted} lattice fcc 4.20500686764717 Lattice spacing in x,y,z = 4.20501 4.20501 4.20501 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.0501 42.0501 42.0501) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00049305 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 74353.2794273218 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 74353.2794273218*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 74353.2794273218 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 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 28.907881 28.907881 -112.28645 -112.28645 273.15 273.15 74353.279 74353.279 2028.3183 2028.3183 1000 112.54995 112.54995 -27.059137 -27.059137 270.08324 270.08324 110149.64 110149.64 4195.3039 4195.3039 Loop time of 61.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.215 hours/ns, 16.136 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.009 | 60.009 | 60.009 | 0.0 | 96.83 Neigh | 1.2093 | 1.2093 | 1.2093 | 0.0 | 1.95 Comm | 0.21736 | 0.21736 | 0.21736 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5165 | 0.5165 | 0.5165 | 0.0 | 0.83 Other | | 0.01988 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7596 ave 7596 max 7596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 634344 ave 634344 max 634344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 634344 Ave neighs/atom = 158.586 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 112.54995 112.54995 -27.059137 -27.059137 270.08324 270.08324 110149.64 110149.64 4195.3039 4195.3039 2000 118.50717 118.50717 -23.181605 -23.181605 274.10653 274.10653 150288.3 150288.3 2142.4135 2142.4135 Loop time of 44.0069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.724 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.35 | 42.35 | 42.35 | 0.0 | 96.23 Neigh | 1.1322 | 1.1322 | 1.1322 | 0.0 | 2.57 Comm | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.31538 | 0.31538 | 0.31538 | 0.0 | 0.72 Other | | 0.03888 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6627 ave 6627 max 6627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465626 ave 465626 max 465626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465626 Ave neighs/atom = 116.406 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 118.50717 118.50717 -23.181605 -23.181605 274.10653 274.10653 150288.3 150288.3 2142.4135 2142.4135 3000 121.76761 121.76761 -20.298485 -20.298485 274.83649 274.83649 193305.44 193305.44 1302.4499 1302.4499 Loop time of 33.8638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.407 hours/ns, 29.530 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.452 | 32.452 | 32.452 | 0.0 | 95.83 Neigh | 0.87139 | 0.87139 | 0.87139 | 0.0 | 2.57 Comm | 0.10579 | 0.10579 | 0.10579 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39568 | 0.39568 | 0.39568 | 0.0 | 1.17 Other | | 0.03849 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362748 ave 362748 max 362748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362748 Ave neighs/atom = 90.687 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 121.76761 121.76761 -20.298485 -20.298485 274.83649 274.83649 193305.44 193305.44 1302.4499 1302.4499 4000 125.33369 125.33369 -16.445079 -16.445079 274.28065 274.28065 241685.3 241685.3 914.22218 914.22218 Loop time of 26.9283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.209 ns/day, 7.480 hours/ns, 37.136 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.487 | 25.487 | 25.487 | 0.0 | 94.65 Neigh | 0.70135 | 0.70135 | 0.70135 | 0.0 | 2.60 Comm | 0.081552 | 0.081552 | 0.081552 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.59993 | 0.59993 | 0.59993 | 0.0 | 2.23 Other | | 0.05817 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5320 ave 5320 max 5320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287374 ave 287374 max 287374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287374 Ave neighs/atom = 71.8435 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 125.33369 125.33369 -16.445079 -16.445079 274.28065 274.28065 241685.3 241685.3 914.22218 914.22218 5000 129.16889 129.16889 -13.873584 -13.873584 276.72536 276.72536 297271.09 297271.09 686.24448 686.24448 Loop time of 22.3765 on 1 procs for 1000 steps with 4000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.690 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.108 | 21.108 | 21.108 | 0.0 | 94.33 Neigh | 0.69525 | 0.69525 | 0.69525 | 0.0 | 3.11 Comm | 0.13883 | 0.13883 | 0.13883 | 0.0 | 0.62 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.41646 | 0.41646 | 0.41646 | 0.0 | 1.86 Other | | 0.01791 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4882 ave 4882 max 4882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233786 ave 233786 max 233786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233786 Ave neighs/atom = 58.4465 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.145093722453, Press = 709.798197563612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 129.16889 129.16889 -13.873584 -13.873584 276.72536 276.72536 297271.09 297271.09 686.24448 686.24448 6000 130.1417 130.1417 -11.454255 -11.454255 273.92698 273.92698 362036.59 362036.59 524.95216 524.95216 Loop time of 18.5577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.656 ns/day, 5.155 hours/ns, 53.886 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.208 | 17.208 | 17.208 | 0.0 | 92.73 Neigh | 0.53498 | 0.53498 | 0.53498 | 0.0 | 2.88 Comm | 0.11573 | 0.11573 | 0.11573 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.6212 | 0.6212 | 0.6212 | 0.0 | 3.35 Other | | 0.07785 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4584 ave 4584 max 4584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193318 ave 193318 max 193318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193318 Ave neighs/atom = 48.3295 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.194652694378, Press = 611.905218968556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 130.1417 130.1417 -11.454255 -11.454255 273.92698 273.92698 362036.59 362036.59 524.95216 524.95216 7000 133.25881 133.25881 -9.6048129 -9.6048129 276.37937 276.37937 437308.84 437308.84 413.75519 413.75519 Loop time of 15.6255 on 1 procs for 1000 steps with 4000 atoms Performance: 5.529 ns/day, 4.340 hours/ns, 63.998 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.497 | 14.497 | 14.497 | 0.0 | 92.77 Neigh | 0.47892 | 0.47892 | 0.47892 | 0.0 | 3.06 Comm | 0.093596 | 0.093596 | 0.093596 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4991 | 0.4991 | 0.4991 | 0.0 | 3.19 Other | | 0.05737 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4226 ave 4226 max 4226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159970 ave 159970 max 159970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159970 Ave neighs/atom = 39.9925 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.190628752508, Press = 542.638018141924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.25881 133.25881 -9.6048129 -9.6048129 276.37937 276.37937 437308.84 437308.84 413.75519 413.75519 8000 132.59017 132.59017 -7.7715506 -7.7715506 271.53926 271.53926 524723.95 524723.95 329.89126 329.89126 Loop time of 13.44 on 1 procs for 1000 steps with 4000 atoms Performance: 6.429 ns/day, 3.733 hours/ns, 74.405 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 93.87 Neigh | 0.41626 | 0.41626 | 0.41626 | 0.0 | 3.10 Comm | 0.051164 | 0.051164 | 0.051164 | 0.0 | 0.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.3189 | 0.3189 | 0.3189 | 0.0 | 2.37 Other | | 0.03688 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3940 ave 3940 max 3940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132228 ave 132228 max 132228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132228 Ave neighs/atom = 33.057 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.20057620026, Press = 486.573521724212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 132.59017 132.59017 -7.7715506 -7.7715506 271.53926 271.53926 524723.95 524723.95 329.89126 329.89126 9000 134.88353 134.88353 -6.5724091 -6.5724091 273.6561 273.6561 628473.16 628473.16 273.78116 273.78116 Loop time of 11.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.216 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 91.04 Neigh | 0.41362 | 0.41362 | 0.41362 | 0.0 | 3.65 Comm | 0.12945 | 0.12945 | 0.12945 | 0.0 | 1.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43594 | 0.43594 | 0.43594 | 0.0 | 3.85 Other | | 0.0364 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3745 ave 3745 max 3745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111268 ave 111268 max 111268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111268 Ave neighs/atom = 27.817 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.15063074319, Press = 441.983275050645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 134.88353 134.88353 -6.5724091 -6.5724091 273.6561 273.6561 628473.16 628473.16 273.78116 273.78116 10000 134.34996 134.34996 -4.790846 -4.790846 269.17732 269.17732 750009.68 750009.68 227.39458 227.39458 Loop time of 9.62054 on 1 procs for 1000 steps with 4000 atoms Performance: 8.981 ns/day, 2.672 hours/ns, 103.944 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.716 | 8.716 | 8.716 | 0.0 | 90.60 Neigh | 0.30377 | 0.30377 | 0.30377 | 0.0 | 3.16 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 1.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43658 | 0.43658 | 0.43658 | 0.0 | 4.54 Other | | 0.03617 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3459 ave 3459 max 3459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92842 ave 92842 max 92842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92842 Ave neighs/atom = 23.2105 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.22813130509, Press = 404.043948452009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 134.34996 134.34996 -4.790846 -4.790846 269.17732 269.17732 750009.68 750009.68 227.39458 227.39458 11000 134.43957 134.43957 -4.6144439 -4.6144439 269.00941 269.00941 891286.08 891286.08 183.21484 183.21484 Loop time of 8.52009 on 1 procs for 1000 steps with 4000 atoms Performance: 10.141 ns/day, 2.367 hours/ns, 117.370 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5064 | 7.5064 | 7.5064 | 0.0 | 88.10 Neigh | 0.39419 | 0.39419 | 0.39419 | 0.0 | 4.63 Comm | 0.025984 | 0.025984 | 0.025984 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.55731 | 0.55731 | 0.55731 | 0.0 | 6.54 Other | | 0.03617 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3170 ave 3170 max 3170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78174 ave 78174 max 78174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78174 Ave neighs/atom = 19.5435 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.187179729919, Press = 370.757315561425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 134.43957 134.43957 -4.6144439 -4.6144439 269.00941 269.00941 891286.08 891286.08 183.21484 183.21484 12000 136.97381 136.97381 -3.2287581 -3.2287581 271.23138 271.23138 1057210.8 1057210.8 157.43175 157.43175 Loop time of 7.47066 on 1 procs for 1000 steps with 4000 atoms Performance: 11.565 ns/day, 2.075 hours/ns, 133.857 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4714 | 6.4714 | 6.4714 | 0.0 | 86.62 Neigh | 0.3425 | 0.3425 | 0.3425 | 0.0 | 4.58 Comm | 0.02426 | 0.02426 | 0.02426 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59662 | 0.59662 | 0.59662 | 0.0 | 7.99 Other | | 0.03581 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66282 ave 66282 max 66282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66282 Ave neighs/atom = 16.5705 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.007999308182, Press = 342.133689200923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.97381 136.97381 -3.2287581 -3.2287581 271.23138 271.23138 1057210.8 1057210.8 157.43175 157.43175 13000 137.73298 137.73298 -3.556743 -3.556743 273.33455 273.33455 1252948.2 1252948.2 125.63122 125.63122 Loop time of 6.44474 on 1 procs for 1000 steps with 4000 atoms Performance: 13.406 ns/day, 1.790 hours/ns, 155.165 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5554 | 5.5554 | 5.5554 | 0.0 | 86.20 Neigh | 0.31825 | 0.31825 | 0.31825 | 0.0 | 4.94 Comm | 0.083078 | 0.083078 | 0.083078 | 0.0 | 1.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43224 | 0.43224 | 0.43224 | 0.0 | 6.71 Other | | 0.05575 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2734 ave 2734 max 2734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55952 ave 55952 max 55952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55952 Ave neighs/atom = 13.988 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.024811207296, Press = 317.216811207091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 137.73298 137.73298 -3.556743 -3.556743 273.33455 273.33455 1252948.2 1252948.2 125.63122 125.63122 14000 138.11195 138.11195 -2.7525394 -2.7525394 272.5119 272.5119 1480600.6 1480600.6 108.22538 108.22538 Loop time of 5.47911 on 1 procs for 1000 steps with 4000 atoms Performance: 15.769 ns/day, 1.522 hours/ns, 182.511 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6841 | 4.6841 | 4.6841 | 0.0 | 85.49 Neigh | 0.30257 | 0.30257 | 0.30257 | 0.0 | 5.52 Comm | 0.0614 | 0.0614 | 0.0614 | 0.0 | 1.12 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.39557 | 0.39557 | 0.39557 | 0.0 | 7.22 Other | | 0.03548 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2570 ave 2570 max 2570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47482 ave 47482 max 47482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47482 Ave neighs/atom = 11.8705 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893351356921, Press = 295.127196849278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 138.11195 138.11195 -2.7525394 -2.7525394 272.5119 272.5119 1480600.6 1480600.6 108.22538 108.22538 15000 140.50331 140.50331 -2.1183876 -2.1183876 275.91134 275.91134 1748804.9 1748804.9 91.278421 91.278421 Loop time of 5.27313 on 1 procs for 1000 steps with 4000 atoms Performance: 16.385 ns/day, 1.465 hours/ns, 189.641 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5303 | 4.5303 | 4.5303 | 0.0 | 85.91 Neigh | 0.28057 | 0.28057 | 0.28057 | 0.0 | 5.32 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3862 | 0.3862 | 0.3862 | 0.0 | 7.32 Other | | 0.05514 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2412 ave 2412 max 2412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39898 ave 39898 max 39898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39898 Ave neighs/atom = 9.9745 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887891294647, Press = 275.635107305931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.087 | 7.087 | 7.087 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 140.50331 140.50331 -2.1183876 -2.1183876 275.91134 275.91134 1748804.9 1748804.9 91.278421 91.278421 16000 141.72376 141.72376 -1.9164576 -1.9164576 277.88173 277.88173 2063076 2063076 77.802028 77.802028 Loop time of 4.49971 on 1 procs for 1000 steps with 4000 atoms Performance: 19.201 ns/day, 1.250 hours/ns, 222.237 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7177 | 3.7177 | 3.7177 | 0.0 | 82.62 Neigh | 0.12844 | 0.12844 | 0.12844 | 0.0 | 2.85 Comm | 0.10322 | 0.10322 | 0.10322 | 0.0 | 2.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53543 | 0.53543 | 0.53543 | 0.0 | 11.90 Other | | 0.0149 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2275 ave 2275 max 2275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33496 ave 33496 max 33496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33496 Ave neighs/atom = 8.374 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.960316652468, Press = 258.240914320131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 141.72376 141.72376 -1.9164576 -1.9164576 277.88173 277.88173 2063076 2063076 77.802028 77.802028 17000 139.19458 139.19458 -1.7976584 -1.7976584 272.75905 272.75905 2431758 2431758 63.78851 63.78851 Loop time of 4.11963 on 1 procs for 1000 steps with 4000 atoms Performance: 20.973 ns/day, 1.144 hours/ns, 242.740 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4034 | 3.4034 | 3.4034 | 0.0 | 82.61 Neigh | 0.16432 | 0.16432 | 0.16432 | 0.0 | 3.99 Comm | 0.038731 | 0.038731 | 0.038731 | 0.0 | 0.94 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.47823 | 0.47823 | 0.47823 | 0.0 | 11.61 Other | | 0.0349 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2067 ave 2067 max 2067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28468 ave 28468 max 28468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28468 Ave neighs/atom = 7.117 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980090197071, Press = 242.65444560114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 139.19458 139.19458 -1.7976584 -1.7976584 272.75905 272.75905 2431758 2431758 63.78851 63.78851 18000 139.19674 139.19674 -1.4689943 -1.4689943 272.1274 272.1274 2862359.8 2862359.8 53.462664 53.462664 Loop time of 3.88869 on 1 procs for 1000 steps with 4000 atoms Performance: 22.218 ns/day, 1.080 hours/ns, 257.156 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2066 | 3.2066 | 3.2066 | 0.0 | 82.46 Neigh | 0.14439 | 0.14439 | 0.14439 | 0.0 | 3.71 Comm | 0.058349 | 0.058349 | 0.058349 | 0.0 | 1.50 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.42462 | 0.42462 | 0.42462 | 0.0 | 10.92 Other | | 0.05466 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1940 ave 1940 max 1940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24162 ave 24162 max 24162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24162 Ave neighs/atom = 6.0405 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.952034582773, Press = 228.609790954848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 139.19674 139.19674 -1.4689943 -1.4689943 272.1274 272.1274 2862359.8 2862359.8 53.462664 53.462664 19000 139.04053 139.04053 -1.2432685 -1.2432685 271.38853 271.38853 3367788.3 3367788.3 45.413535 45.413535 Loop time of 3.2124 on 1 procs for 1000 steps with 4000 atoms Performance: 26.896 ns/day, 0.892 hours/ns, 311.294 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5038 | 2.5038 | 2.5038 | 0.0 | 77.94 Neigh | 0.22866 | 0.22866 | 0.22866 | 0.0 | 7.12 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 3.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3497 | 0.3497 | 0.3497 | 0.0 | 10.89 Other | | 0.01355 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1861 ave 1861 max 1861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20524 ave 20524 max 20524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20524 Ave neighs/atom = 5.131 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.016835016231, Press = 215.923462032969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 139.04053 139.04053 -1.2432685 -1.2432685 271.38853 271.38853 3367788.3 3367788.3 45.413535 45.413535 20000 141.79883 141.79883 -0.81168664 -0.81168664 275.88971 275.88971 3959810.6 3959810.6 39.604799 39.604799 Loop time of 3.26881 on 1 procs for 1000 steps with 4000 atoms Performance: 26.432 ns/day, 0.908 hours/ns, 305.922 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4275 | 2.4275 | 2.4275 | 0.0 | 74.26 Neigh | 0.23316 | 0.23316 | 0.23316 | 0.0 | 7.13 Comm | 0.096835 | 0.096835 | 0.096835 | 0.0 | 2.96 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47682 | 0.47682 | 0.47682 | 0.0 | 14.59 Other | | 0.03445 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1778 ave 1778 max 1778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17294 ave 17294 max 17294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17294 Ave neighs/atom = 4.3235 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.037004490863, Press = 204.418519509451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 141.79883 141.79883 -0.81168664 -0.81168664 275.88971 275.88971 3959810.6 3959810.6 39.604799 39.604799 21000 141.45958 141.45958 -0.93832569 -0.93832569 275.4784 275.4784 4653498.4 4653498.4 33.243527 33.243527 Loop time of 3.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 28.559 ns/day, 0.840 hours/ns, 330.546 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2858 | 2.2858 | 2.2858 | 0.0 | 75.56 Neigh | 0.15405 | 0.15405 | 0.15405 | 0.0 | 5.09 Comm | 0.035794 | 0.035794 | 0.035794 | 0.0 | 1.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.51535 | 0.51535 | 0.51535 | 0.0 | 17.03 Other | | 0.03423 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1647 ave 1647 max 1647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14894 ave 14894 max 14894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14894 Ave neighs/atom = 3.7235 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.020919542267, Press = 193.945444599456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.204 | 7.204 | 7.204 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 141.45958 141.45958 -0.93832569 -0.93832569 275.4784 275.4784 4653498.4 4653498.4 33.243527 33.243527 22000 138.63372 138.63372 -0.79336906 -0.79336906 269.73115 269.73115 5464844.5 5464844.5 27.509292 27.509292 Loop time of 2.58107 on 1 procs for 1000 steps with 4000 atoms Performance: 33.475 ns/day, 0.717 hours/ns, 387.437 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8994 | 1.8994 | 1.8994 | 0.0 | 73.59 Neigh | 0.198 | 0.198 | 0.198 | 0.0 | 7.67 Comm | 0.014991 | 0.014991 | 0.014991 | 0.0 | 0.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.43475 | 0.43475 | 0.43475 | 0.0 | 16.84 Other | | 0.03383 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1546 ave 1546 max 1546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12584 ave 12584 max 12584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12584 Ave neighs/atom = 3.146 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.055937170938, Press = 184.378351122721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.238 | 7.238 | 7.238 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 138.63372 138.63372 -0.79336906 -0.79336906 269.73115 269.73115 5464844.5 5464844.5 27.509292 27.509292 23000 140.78791 140.78791 -0.52082981 -0.52082981 273.37134 273.37134 6411160.5 6411160.5 24.019611 24.019611 Loop time of 2.34778 on 1 procs for 1000 steps with 4000 atoms Performance: 36.801 ns/day, 0.652 hours/ns, 425.934 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7548 | 1.7548 | 1.7548 | 0.0 | 74.74 Neigh | 0.065325 | 0.065325 | 0.065325 | 0.0 | 2.78 Comm | 0.054626 | 0.054626 | 0.054626 | 0.0 | 2.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43938 | 0.43938 | 0.43938 | 0.0 | 18.71 Other | | 0.03364 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1461 ave 1461 max 1461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10728 ave 10728 max 10728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10728 Ave neighs/atom = 2.682 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017508822225, Press = 175.612568568383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.277 | 7.277 | 7.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 140.78791 140.78791 -0.52082981 -0.52082981 273.37134 273.37134 6411160.5 6411160.5 24.019611 24.019611 24000 140.2968 140.2968 -0.60874967 -0.60874967 272.59134 272.59134 7516133 7516133 20.108938 20.108938 Loop time of 2.19204 on 1 procs for 1000 steps with 4000 atoms Performance: 39.415 ns/day, 0.609 hours/ns, 456.196 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 70.98 Neigh | 0.16685 | 0.16685 | 0.16685 | 0.0 | 7.61 Comm | 0.034004 | 0.034004 | 0.034004 | 0.0 | 1.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38205 | 0.38205 | 0.38205 | 0.0 | 17.43 Other | | 0.05312 | | | 2.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1375 ave 1375 max 1375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9330 Ave neighs/atom = 2.3325 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.950734901845, Press = 167.560149026304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 140.2968 140.2968 -0.60874967 -0.60874967 272.59134 272.59134 7516133 7516133 20.108938 20.108938 25000 140.78176 140.78176 -0.48226395 -0.48226395 273.28483 273.28483 8816955.6 8816955.6 17.266718 17.266718 Loop time of 2.26034 on 1 procs for 1000 steps with 4000 atoms Performance: 38.224 ns/day, 0.628 hours/ns, 442.411 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6634 | 1.6634 | 1.6634 | 0.0 | 73.59 Neigh | 0.2072 | 0.2072 | 0.2072 | 0.0 | 9.17 Comm | 0.04363 | 0.04363 | 0.04363 | 0.0 | 1.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33309 | 0.33309 | 0.33309 | 0.0 | 14.74 Other | | 0.01297 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8082 ave 8082 max 8082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8082 Ave neighs/atom = 2.0205 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.989210782352, Press = 160.156829156582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.366 | 7.366 | 7.366 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 140.78176 140.78176 -0.48226395 -0.48226395 273.28483 273.28483 8816955.6 8816955.6 17.266718 17.266718 26000 139.22658 139.22658 -0.35113034 -0.35113034 270.02254 270.02254 10324908 10324908 14.605676 14.605676 Loop time of 2.21549 on 1 procs for 1000 steps with 4000 atoms Performance: 38.998 ns/day, 0.615 hours/ns, 451.368 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 70.68 Neigh | 0.10643 | 0.10643 | 0.10643 | 0.0 | 4.80 Comm | 0.053442 | 0.053442 | 0.053442 | 0.0 | 2.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45635 | 0.45635 | 0.45635 | 0.0 | 20.60 Other | | 0.03334 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6792 ave 6792 max 6792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6792 Ave neighs/atom = 1.698 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.900347900498, Press = 153.316243245403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.416 | 7.416 | 7.416 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 139.22658 139.22658 -0.35113034 -0.35113034 270.02254 270.02254 10324908 10324908 14.605676 14.605676 27000 140.97796 140.97796 -0.24393338 -0.24393338 273.20333 273.20333 12092912 12092912 12.573021 12.573021 Loop time of 2.00903 on 1 procs for 1000 steps with 4000 atoms Performance: 43.006 ns/day, 0.558 hours/ns, 497.754 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3424 | 1.3424 | 1.3424 | 0.0 | 66.82 Neigh | 0.10857 | 0.10857 | 0.10857 | 0.0 | 5.40 Comm | 0.032593 | 0.032593 | 0.032593 | 0.0 | 1.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4928 | 0.4928 | 0.4928 | 0.0 | 24.53 Other | | 0.03263 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1157 ave 1157 max 1157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5714 ave 5714 max 5714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5714 Ave neighs/atom = 1.4285 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881173158923, Press = 146.99165875141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.5 | 7.5 | 7.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.97796 140.97796 -0.24393338 -0.24393338 273.20333 273.20333 12092912 12092912 12.573021 12.573021 28000 140.56552 140.56552 -0.35763004 -0.35763004 272.62538 272.62538 14164846 14164846 10.635936 10.635936 Loop time of 1.91163 on 1 procs for 1000 steps with 4000 atoms Performance: 45.197 ns/day, 0.531 hours/ns, 523.114 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2428 | 1.2428 | 1.2428 | 0.0 | 65.02 Neigh | 0.1714 | 0.1714 | 0.1714 | 0.0 | 8.97 Comm | 0.01165 | 0.01165 | 0.01165 | 0.0 | 0.61 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.47278 | 0.47278 | 0.47278 | 0.0 | 24.73 Other | | 0.01288 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1077 ave 1077 max 1077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4852 ave 4852 max 4852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4852 Ave neighs/atom = 1.213 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895573514264, Press = 141.130037535273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.562 | 7.562 | 7.562 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 140.56552 140.56552 -0.35763004 -0.35763004 272.62538 272.62538 14164846 14164846 10.635936 10.635936 29000 141.32967 141.32967 -0.24005534 -0.24005534 273.87624 273.87624 16574341 16574341 9.1622879 9.1622879 Loop time of 1.86625 on 1 procs for 1000 steps with 4000 atoms Performance: 46.296 ns/day, 0.518 hours/ns, 535.833 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2997 | 1.2997 | 1.2997 | 0.0 | 69.64 Neigh | 0.12452 | 0.12452 | 0.12452 | 0.0 | 6.67 Comm | 0.031692 | 0.031692 | 0.031692 | 0.0 | 1.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39711 | 0.39711 | 0.39711 | 0.0 | 21.28 Other | | 0.0132 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4212 ave 4212 max 4212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4212 Ave neighs/atom = 1.053 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.850959361511, Press = 135.682048459293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.664 | 7.664 | 7.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 141.32967 141.32967 -0.24005534 -0.24005534 273.87624 273.87624 16574341 16574341 9.1622879 9.1622879 30000 143.17735 143.17735 -0.20883774 -0.20883774 277.3903 277.3903 19401064 19401064 7.929299 7.929299 Loop time of 1.77503 on 1 procs for 1000 steps with 4000 atoms Performance: 48.675 ns/day, 0.493 hours/ns, 563.372 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97266 | 0.97266 | 0.97266 | 0.0 | 54.80 Neigh | 0.12444 | 0.12444 | 0.12444 | 0.0 | 7.01 Comm | 0.071278 | 0.071278 | 0.071278 | 0.0 | 4.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55384 | 0.55384 | 0.55384 | 0.0 | 31.20 Other | | 0.05278 | | | 2.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 971 ave 971 max 971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3576 ave 3576 max 3576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3576 Ave neighs/atom = 0.894 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84965102493, Press = 130.613197890613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.739 | 7.739 | 7.739 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 143.17735 143.17735 -0.20883774 -0.20883774 277.3903 277.3903 19401064 19401064 7.929299 7.929299 31000 138.79732 138.79732 -0.28063232 -0.28063232 269.05572 269.05572 22701805 22701805 6.5506678 6.5506678 Loop time of 1.66507 on 1 procs for 1000 steps with 4000 atoms Performance: 51.890 ns/day, 0.463 hours/ns, 600.577 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 67.73 Neigh | 0.12442 | 0.12442 | 0.12442 | 0.0 | 7.47 Comm | 0.03063 | 0.03063 | 0.03063 | 0.0 | 1.84 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33014 | 0.33014 | 0.33014 | 0.0 | 19.83 Other | | 0.05214 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3000 ave 3000 max 3000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3000 Ave neighs/atom = 0.75 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.85966572628, Press = 125.885089006264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 138.79732 138.79732 -0.28063232 -0.28063232 269.05572 269.05572 22701805 22701805 6.5506678 6.5506678 32000 140.4528 140.4528 -0.13073216 -0.13073216 271.96838 271.96838 26534947 26534947 5.6934657 5.6934657 Loop time of 1.68302 on 1 procs for 1000 steps with 4000 atoms Performance: 51.336 ns/day, 0.468 hours/ns, 594.170 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0581 | 1.0581 | 1.0581 | 0.0 | 62.87 Neigh | 0.14725 | 0.14725 | 0.14725 | 0.0 | 8.75 Comm | 0.030733 | 0.030733 | 0.030733 | 0.0 | 1.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43438 | 0.43438 | 0.43438 | 0.0 | 25.81 Other | | 0.01256 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 879 ave 879 max 879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2650 ave 2650 max 2650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2650 Ave neighs/atom = 0.6625 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805635850653, Press = 121.466091661347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.994 | 7.994 | 7.994 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.4528 140.4528 -0.13073216 -0.13073216 271.96838 271.96838 26534947 26534947 5.6934657 5.6934657 33000 140.95851 140.95851 -0.12720683 -0.12720683 272.93988 272.93988 31032610 31032610 4.887163 4.887163 Loop time of 1.59485 on 1 procs for 1000 steps with 4000 atoms Performance: 54.175 ns/day, 0.443 hours/ns, 627.020 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87007 | 0.87007 | 0.87007 | 0.0 | 54.56 Neigh | 0.14873 | 0.14873 | 0.14873 | 0.0 | 9.33 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51309 | 0.51309 | 0.51309 | 0.0 | 32.17 Other | | 0.05252 | | | 3.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 826 ave 826 max 826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2262 ave 2262 max 2262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2262 Ave neighs/atom = 0.5655 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.809795139188, Press = 117.331024968188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.142 | 8.142 | 8.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 140.95851 140.95851 -0.12720683 -0.12720683 272.93988 272.93988 31032610 31032610 4.887163 4.887163 34000 142.22411 142.22411 -0.10770382 -0.10770382 275.35055 275.35055 36284457 36284457 4.1998039 4.1998039 Loop time of 1.58388 on 1 procs for 1000 steps with 4000 atoms Performance: 54.550 ns/day, 0.440 hours/ns, 631.361 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81551 | 0.81551 | 0.81551 | 0.0 | 51.49 Neigh | 0.17148 | 0.17148 | 0.17148 | 0.0 | 10.83 Comm | 0.050152 | 0.050152 | 0.050152 | 0.0 | 3.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53439 | 0.53439 | 0.53439 | 0.0 | 33.74 Other | | 0.01231 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1962 ave 1962 max 1962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1962 Ave neighs/atom = 0.4905 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832058868281, Press = 113.454040364815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.36 | 8.36 | 8.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 142.22411 142.22411 -0.10770382 -0.10770382 275.35055 275.35055 36284457 36284457 4.1998039 4.1998039 35000 140.83523 140.83523 -0.12898496 -0.12898496 272.70483 272.70483 42410760 42410760 3.5514826 3.5514826 Loop time of 1.50305 on 1 procs for 1000 steps with 4000 atoms Performance: 57.483 ns/day, 0.418 hours/ns, 665.312 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8959 | 0.8959 | 0.8959 | 0.0 | 59.61 Neigh | 0.11403 | 0.11403 | 0.11403 | 0.0 | 7.59 Comm | 0.030034 | 0.030034 | 0.030034 | 0.0 | 2.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43117 | 0.43117 | 0.43117 | 0.0 | 28.69 Other | | 0.03189 | | | 2.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1680 Ave neighs/atom = 0.42 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.846036918985, Press = 109.812817691015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.54 | 8.54 | 8.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.83523 140.83523 -0.12898496 -0.12898496 272.70483 272.70483 42410760 42410760 3.5514826 3.5514826 36000 140.55814 140.55814 -0.014045156 -0.014045156 271.94643 271.94643 49568767 49568767 3.0452042 3.0452042 Loop time of 1.44494 on 1 procs for 1000 steps with 4000 atoms Performance: 59.795 ns/day, 0.401 hours/ns, 692.068 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8185 | 0.8185 | 0.8185 | 0.0 | 56.65 Neigh | 0.13727 | 0.13727 | 0.13727 | 0.0 | 9.50 Comm | 0.049243 | 0.049243 | 0.049243 | 0.0 | 3.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34826 | 0.34826 | 0.34826 | 0.0 | 24.10 Other | | 0.09164 | | | 6.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1386 ave 1386 max 1386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1386 Ave neighs/atom = 0.3465 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.869827409064, Press = 106.388077801901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.805 | 8.805 | 8.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 140.55814 140.55814 -0.014045156 -0.014045156 271.94643 271.94643 49568767 49568767 3.0452042 3.0452042 37000 142.79713 142.79713 -0.088950005 -0.088950005 276.42281 276.42281 57903359 57903359 2.6363455 2.6363455 Loop time of 1.47196 on 1 procs for 1000 steps with 4000 atoms Performance: 58.697 ns/day, 0.409 hours/ns, 679.364 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73251 | 0.73251 | 0.73251 | 0.0 | 49.76 Neigh | 0.20453 | 0.20453 | 0.20453 | 0.0 | 13.90 Comm | 0.0093086 | 0.0093086 | 0.0093086 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.49411 | 0.49411 | 0.49411 | 0.0 | 33.57 Other | | 0.03147 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 656 ave 656 max 656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1258 ave 1258 max 1258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1258 Ave neighs/atom = 0.3145 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.875310972949, Press = 103.161650110506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.098 | 9.098 | 9.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 142.79713 142.79713 -0.088950005 -0.088950005 276.42281 276.42281 57903359 57903359 2.6363455 2.6363455 38000 139.70061 139.70061 -0.098867388 -0.098867388 270.45157 270.45157 67622828 67622828 2.2056458 2.2056458 Loop time of 1.47331 on 1 procs for 1000 steps with 4000 atoms Performance: 58.643 ns/day, 0.409 hours/ns, 678.743 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76806 | 0.76806 | 0.76806 | 0.0 | 52.13 Neigh | 0.22905 | 0.22905 | 0.22905 | 0.0 | 15.55 Comm | 0.029211 | 0.029211 | 0.029211 | 0.0 | 1.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39535 | 0.39535 | 0.39535 | 0.0 | 26.83 Other | | 0.05161 | | | 3.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1084 ave 1084 max 1084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1084 Ave neighs/atom = 0.271 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872126145428, Press = 100.11779555592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.421 | 9.421 | 9.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 139.70061 139.70061 -0.098867388 -0.098867388 270.45157 270.45157 67622828 67622828 2.2056458 2.2056458 39000 140.74197 140.74197 -0.024109692 -0.024109692 272.32152 272.32152 78960409 78960409 1.90816 1.90816 Loop time of 1.34121 on 1 procs for 1000 steps with 4000 atoms Performance: 64.419 ns/day, 0.373 hours/ns, 745.595 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64397 | 0.64397 | 0.64397 | 0.0 | 48.01 Neigh | 0.19515 | 0.19515 | 0.19515 | 0.0 | 14.55 Comm | 0.029025 | 0.029025 | 0.029025 | 0.0 | 2.16 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.44164 | 0.44164 | 0.44164 | 0.0 | 32.93 Other | | 0.03137 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 598 ave 598 max 598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956 ave 956 max 956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956 Ave neighs/atom = 0.239 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 78960408.8490491 A^3 has become larger than 74353279.4273218 A^3. Aborting calculation. Total wall time: 0:05:46