# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8599988371133813*${_u_distance} variable latticeconst_converted equal 2.8599988371133813*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85999883711338 Lattice spacing in x,y,z = 2.86 2.86 2.86 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6 28.6 28.6) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000231028 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23393.6274641694 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6274641694/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6274641694/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23393.6274641694/(1*1*${_u_distance}) variable V0_metal equal 23393.6274641694/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23393.6274641694*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23393.6274641694 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.8406 -8484.8406 -8560.5879 -8560.5879 293.15 293.15 23393.627 23393.627 3458.5053 3458.5053 1000 -8534.2086 -8534.2086 -8611.3148 -8611.3148 298.40888 298.40888 24252.401 24252.401 -1699.9882 -1699.9882 Loop time of 26.9383 on 1 procs for 1000 steps with 2000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.122 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 97.61 Neigh | 0.061392 | 0.061392 | 0.061392 | 0.0 | 0.23 Comm | 0.071591 | 0.071591 | 0.071591 | 0.0 | 0.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.49853 | 0.49853 | 0.49853 | 0.0 | 1.85 Other | | 0.01312 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4592 ave 4592 max 4592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259724 ave 259724 max 259724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259724 Ave neighs/atom = 129.862 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8534.2086 -8534.2086 -8611.3148 -8611.3148 298.40888 298.40888 24252.401 24252.401 -1699.9882 -1699.9882 2000 -8559.7624 -8559.7624 -8636.6798 -8636.6798 297.67846 297.67846 24135.746 24135.746 1785.9533 1785.9533 Loop time of 25.1743 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.993 hours/ns, 39.723 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.245 | 24.245 | 24.245 | 0.0 | 96.31 Neigh | 0.045165 | 0.045165 | 0.045165 | 0.0 | 0.18 Comm | 0.22169 | 0.22169 | 0.22169 | 0.0 | 0.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.46684 | 0.46684 | 0.46684 | 0.0 | 1.85 Other | | 0.1955 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4676 ave 4676 max 4676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261062 ave 261062 max 261062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261062 Ave neighs/atom = 130.531 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8559.7624 -8559.7624 -8636.6798 -8636.6798 297.67846 297.67846 24135.746 24135.746 1785.9533 1785.9533 3000 -8610.1321 -8610.1321 -8684.3761 -8684.3761 287.33198 287.33198 23981.686 23981.686 -2242.5654 -2242.5654 Loop time of 26.6071 on 1 procs for 1000 steps with 2000 atoms Performance: 3.247 ns/day, 7.391 hours/ns, 37.584 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.963 | 25.963 | 25.963 | 0.0 | 97.58 Neigh | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.47 Comm | 0.154 | 0.154 | 0.154 | 0.0 | 0.58 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26027 | 0.26027 | 0.26027 | 0.0 | 0.98 Other | | 0.1034 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4691 ave 4691 max 4691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262810 ave 262810 max 262810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262810 Ave neighs/atom = 131.405 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8610.1321 -8610.1321 -8684.3761 -8684.3761 287.33198 287.33198 23981.686 23981.686 -2242.5654 -2242.5654 4000 -8612.3625 -8612.3625 -8688.7777 -8688.7777 295.73471 295.73471 23902.369 23902.369 2210.3638 2210.3638 Loop time of 23.6276 on 1 procs for 1000 steps with 2000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.323 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.92 | 22.92 | 22.92 | 0.0 | 97.01 Neigh | 0.0069439 | 0.0069439 | 0.0069439 | 0.0 | 0.03 Comm | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.56 Output | 0.030094 | 0.030094 | 0.030094 | 0.0 | 0.13 Modify | 0.44557 | 0.44557 | 0.44557 | 0.0 | 1.89 Other | | 0.09298 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4703 ave 4703 max 4703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262746 ave 262746 max 262746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262746 Ave neighs/atom = 131.373 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8612.3625 -8612.3625 -8688.7777 -8688.7777 295.73471 295.73471 23902.369 23902.369 2210.3638 2210.3638 5000 -8608.2988 -8608.2988 -8686.239 -8686.239 301.63695 301.63695 23917.044 23917.044 -1150.5138 -1150.5138 Loop time of 24.104 on 1 procs for 1000 steps with 2000 atoms Performance: 3.584 ns/day, 6.696 hours/ns, 41.487 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.283 | 23.283 | 23.283 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.60686 | 0.60686 | 0.60686 | 0.0 | 2.52 Other | | 0.113 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4727 ave 4727 max 4727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263432 ave 263432 max 263432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263432 Ave neighs/atom = 131.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 300.181323316211, Press = 303.526795206802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8608.2988 -8608.2988 -8686.239 -8686.239 301.63695 301.63695 23917.044 23917.044 -1150.5138 -1150.5138 6000 -8612.9149 -8612.9149 -8687.5899 -8687.5899 288.99991 288.99991 23942.108 23942.108 -618.92857 -618.92857 Loop time of 24.432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.536 ns/day, 6.787 hours/ns, 40.930 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.805 | 23.805 | 23.805 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21242 | 0.21242 | 0.21242 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40131 | 0.40131 | 0.40131 | 0.0 | 1.64 Other | | 0.01303 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4750 ave 4750 max 4750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263180 ave 263180 max 263180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263180 Ave neighs/atom = 131.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.338745794725, Press = 5.16813534498958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8612.9149 -8612.9149 -8687.5899 -8687.5899 288.99991 288.99991 23942.108 23942.108 -618.92857 -618.92857 7000 -8613.4838 -8613.4838 -8689.3569 -8689.3569 293.63676 293.63676 23863.834 23863.834 4422.2148 4422.2148 Loop time of 24.2848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.558 ns/day, 6.746 hours/ns, 41.178 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.761 | 23.761 | 23.761 | 0.0 | 97.84 Neigh | 0.03751 | 0.03751 | 0.03751 | 0.0 | 0.15 Comm | 0.12268 | 0.12268 | 0.12268 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32122 | 0.32122 | 0.32122 | 0.0 | 1.32 Other | | 0.04278 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263046 ave 263046 max 263046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263046 Ave neighs/atom = 131.523 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.404169713512, Press = 11.8615829670661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8613.4838 -8613.4838 -8689.3569 -8689.3569 293.63676 293.63676 23863.834 23863.834 4422.2148 4422.2148 8000 -8617.8584 -8617.8584 -8691.8021 -8691.8021 286.16949 286.16949 23921.788 23921.788 45.728931 45.728931 Loop time of 23.9394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.772 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.399 | 23.399 | 23.399 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092801 | 0.092801 | 0.092801 | 0.0 | 0.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.43349 | 0.43349 | 0.43349 | 0.0 | 1.81 Other | | 0.01392 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4706 ave 4706 max 4706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263452 ave 263452 max 263452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263452 Ave neighs/atom = 131.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.704062168807, Press = 10.9681648647078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8617.8584 -8617.8584 -8691.8021 -8691.8021 286.16949 286.16949 23921.788 23921.788 45.728931 45.728931 9000 -8616.8375 -8616.8375 -8692.9895 -8692.9895 294.71605 294.71605 23875.181 23875.181 389.92787 389.92787 Loop time of 22.0684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.314 timesteps/s 26.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.485 | 21.485 | 21.485 | 0.0 | 97.36 Neigh | 0.037555 | 0.037555 | 0.037555 | 0.0 | 0.17 Comm | 0.096742 | 0.096742 | 0.096742 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40657 | 0.40657 | 0.40657 | 0.0 | 1.84 Other | | 0.04278 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263102 ave 263102 max 263102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263102 Ave neighs/atom = 131.551 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.698933907615, Press = 1.56640305458464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8616.8375 -8616.8375 -8692.9895 -8692.9895 294.71605 294.71605 23875.181 23875.181 389.92787 389.92787 10000 -8619.9537 -8619.9537 -8696.0946 -8696.0946 294.67332 294.67332 23944.884 23944.884 -3681.9175 -3681.9175 Loop time of 20.1962 on 1 procs for 1000 steps with 2000 atoms Performance: 4.278 ns/day, 5.610 hours/ns, 49.514 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.84 | 19.84 | 19.84 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032537 | 0.032537 | 0.032537 | 0.0 | 0.16 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.2808 | 0.2808 | 0.2808 | 0.0 | 1.39 Other | | 0.04301 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4745 ave 4745 max 4745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263340 ave 263340 max 263340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263340 Ave neighs/atom = 131.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280973118217, Press = 3.99176574281845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8619.9537 -8619.9537 -8696.0946 -8696.0946 294.67332 294.67332 23944.884 23944.884 -3681.9175 -3681.9175 11000 -8617.0288 -8617.0288 -8692.8722 -8692.8722 293.52164 293.52164 23868.627 23868.627 2422.1925 2422.1925 Loop time of 20.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 4.228 ns/day, 5.677 hours/ns, 48.930 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.036 | 20.036 | 20.036 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09816 | 0.09816 | 0.09816 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24882 | 0.24882 | 0.24882 | 0.0 | 1.22 Other | | 0.05382 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262774 ave 262774 max 262774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262774 Ave neighs/atom = 131.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.923076866504, Press = -2.08415402319003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8617.0288 -8617.0288 -8692.8722 -8692.8722 293.52164 293.52164 23868.627 23868.627 2422.1925 2422.1925 12000 -8619.848 -8619.848 -8695.5572 -8695.5572 293.00233 293.00233 23881.766 23881.766 1485.86 1485.86 Loop time of 20.9129 on 1 procs for 1000 steps with 2000 atoms Performance: 4.131 ns/day, 5.809 hours/ns, 47.817 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.421 | 20.421 | 20.421 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12222 | 0.12222 | 0.12222 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28101 | 0.28101 | 0.28101 | 0.0 | 1.34 Other | | 0.08895 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4711 ave 4711 max 4711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263536 ave 263536 max 263536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263536 Ave neighs/atom = 131.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761039020917, Press = -6.61886574389951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8619.848 -8619.848 -8695.5572 -8695.5572 293.00233 293.00233 23881.766 23881.766 1485.86 1485.86 13000 -8617.0667 -8617.0667 -8695.3234 -8695.3234 302.86144 302.86144 23872.39 23872.39 1828.2033 1828.2033 Loop time of 24.896 on 1 procs for 1000 steps with 2000 atoms Performance: 3.470 ns/day, 6.916 hours/ns, 40.167 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.271 | 24.271 | 24.271 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18412 | 0.18412 | 0.18412 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.39783 | 0.39783 | 0.39783 | 0.0 | 1.60 Other | | 0.0434 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263484 ave 263484 max 263484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263484 Ave neighs/atom = 131.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.159620387103, Press = 0.205387614480596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8617.0667 -8617.0667 -8695.3234 -8695.3234 302.86144 302.86144 23872.39 23872.39 1828.2033 1828.2033 14000 -8618.169 -8618.169 -8694.4453 -8694.4453 295.1972 295.1972 23886.533 23886.533 1727.6661 1727.6661 Loop time of 24.2448 on 1 procs for 1000 steps with 2000 atoms Performance: 3.564 ns/day, 6.735 hours/ns, 41.246 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.788 | 23.788 | 23.788 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25092 | 0.25092 | 0.25092 | 0.0 | 1.03 Other | | 0.04292 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4732 ave 4732 max 4732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263442 ave 263442 max 263442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263442 Ave neighs/atom = 131.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.245905445453, Press = 8.44379747781861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8618.169 -8618.169 -8694.4453 -8694.4453 295.1972 295.1972 23886.533 23886.533 1727.6661 1727.6661 15000 -8618.1327 -8618.1327 -8692.4957 -8692.4957 287.79244 287.79244 23880.972 23880.972 -1459.4431 -1459.4431 Loop time of 24.3678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.546 ns/day, 6.769 hours/ns, 41.038 timesteps/s 24.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.826 | 23.826 | 23.826 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092759 | 0.092759 | 0.092759 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41536 | 0.41536 | 0.41536 | 0.0 | 1.70 Other | | 0.03382 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263580 ave 263580 max 263580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263580 Ave neighs/atom = 131.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.511474424864, Press = 6.89833155508146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8618.1327 -8618.1327 -8692.4957 -8692.4957 287.79244 287.79244 23880.972 23880.972 -1459.4431 -1459.4431 16000 -8615.4253 -8615.4253 -8692.8467 -8692.8467 299.62875 299.62875 23909.229 23909.229 -191.57808 -191.57808 Loop time of 24.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.589 ns/day, 6.686 hours/ns, 41.544 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.473 | 23.473 | 23.473 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40248 | 0.40248 | 0.40248 | 0.0 | 1.67 Other | | 0.04329 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263506 ave 263506 max 263506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263506 Ave neighs/atom = 131.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441484472084, Press = -1.32583303927128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8615.4253 -8615.4253 -8692.8467 -8692.8467 299.62875 299.62875 23909.229 23909.229 -191.57808 -191.57808 17000 -8616.5133 -8616.5133 -8693.7009 -8693.7009 298.72371 298.72371 23924.799 23924.799 -3193.9873 -3193.9873 Loop time of 22.6004 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.247 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23511 | 0.23511 | 0.23511 | 0.0 | 1.04 Other | | 0.01323 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263096 ave 263096 max 263096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263096 Ave neighs/atom = 131.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490923318737, Press = 3.65911193917965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8616.5133 -8616.5133 -8693.7009 -8693.7009 298.72371 298.72371 23924.799 23924.799 -3193.9873 -3193.9873 18000 -8615.8683 -8615.8683 -8692.7985 -8692.7985 297.72787 297.72787 23902.743 23902.743 -502.57561 -502.57561 Loop time of 23.3562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.488 hours/ns, 42.815 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.847 | 22.847 | 22.847 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09264 | 0.09264 | 0.09264 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32304 | 0.32304 | 0.32304 | 0.0 | 1.38 Other | | 0.09374 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262934 ave 262934 max 262934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262934 Ave neighs/atom = 131.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.501760534949, Press = -4.6924076606221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8615.8683 -8615.8683 -8692.7985 -8692.7985 297.72787 297.72787 23902.743 23902.743 -502.57561 -502.57561 19000 -8619.9647 -8619.9647 -8694.6482 -8694.6482 289.03303 289.03303 23865.551 23865.551 2041.2808 2041.2808 Loop time of 22.1583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.899 ns/day, 6.155 hours/ns, 45.130 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30195 | 0.30195 | 0.30195 | 0.0 | 1.36 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32989 | 0.32989 | 0.32989 | 0.0 | 1.49 Other | | 0.01334 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263016 ave 263016 max 263016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263016 Ave neighs/atom = 131.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.36730552983, Press = 1.25089744102423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8619.9647 -8619.9647 -8694.6482 -8694.6482 289.03303 289.03303 23865.551 23865.551 2041.2808 2041.2808 20000 -8618.1885 -8618.1885 -8693.6045 -8693.6045 291.86768 291.86768 23893.348 23893.348 394.72702 394.72702 Loop time of 22.5126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.838 ns/day, 6.254 hours/ns, 44.419 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.065 | 22.065 | 22.065 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1813 | 0.1813 | 0.1813 | 0.0 | 0.81 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20268 | 0.20268 | 0.20268 | 0.0 | 0.90 Other | | 0.06342 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4738 ave 4738 max 4738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263418 ave 263418 max 263418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263418 Ave neighs/atom = 131.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380885522172, Press = 4.13663616261083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8618.1885 -8618.1885 -8693.6045 -8693.6045 291.86768 291.86768 23893.348 23893.348 394.72702 394.72702 21000 -8617.5776 -8617.5776 -8691.5258 -8691.5258 286.18715 286.18715 23871.578 23871.578 2111.0461 2111.0461 Loop time of 25.0579 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.961 hours/ns, 39.908 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.591 | 24.591 | 24.591 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18249 | 0.18249 | 0.18249 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2715 | 0.2715 | 0.2715 | 0.0 | 1.08 Other | | 0.01298 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263086 ave 263086 max 263086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263086 Ave neighs/atom = 131.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361195143988, Press = -0.270577335428747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8617.5776 -8617.5776 -8691.5258 -8691.5258 286.18715 286.18715 23871.578 23871.578 2111.0461 2111.0461 22000 -8620.2027 -8620.2027 -8693.8424 -8693.8424 284.99327 284.99327 23893.476 23893.476 -562.26602 -562.26602 Loop time of 24.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.527 ns/day, 6.805 hours/ns, 40.823 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.924 | 23.924 | 23.924 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20542 | 0.20542 | 0.20542 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35346 | 0.35346 | 0.35346 | 0.0 | 1.44 Other | | 0.0132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263572 ave 263572 max 263572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263572 Ave neighs/atom = 131.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44568238204, Press = 2.79628764464388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8620.2027 -8620.2027 -8693.8424 -8693.8424 284.99327 284.99327 23893.476 23893.476 -562.26602 -562.26602 23000 -8616.8178 -8616.8178 -8695.8792 -8695.8792 305.97545 305.97545 23909.67 23909.67 -1476.8898 -1476.8898 Loop time of 23.496 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.561 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.001 | 23.001 | 23.001 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33067 | 0.33067 | 0.33067 | 0.0 | 1.41 Other | | 0.04282 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263376 ave 263376 max 263376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263376 Ave neighs/atom = 131.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.405189822418, Press = 0.962675339667008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8616.8178 -8616.8178 -8695.8792 -8695.8792 305.97545 305.97545 23909.67 23909.67 -1476.8898 -1476.8898 24000 -8620.9692 -8620.9692 -8695.0441 -8695.0441 286.67761 286.67761 23895.118 23895.118 400.12353 400.12353 Loop time of 22.6178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.213 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.02 | 22.02 | 22.02 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41336 | 0.41336 | 0.41336 | 0.0 | 1.83 Other | | 0.0628 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263092 ave 263092 max 263092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263092 Ave neighs/atom = 131.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.420440750307, Press = 0.172240256144687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8620.9692 -8620.9692 -8695.0441 -8695.0441 286.67761 286.67761 23895.118 23895.118 400.12353 400.12353 25000 -8619.6409 -8619.6409 -8694.6393 -8694.6393 290.25167 290.25167 23921.47 23921.47 -2053.1518 -2053.1518 Loop time of 22.5226 on 1 procs for 1000 steps with 2000 atoms Performance: 3.836 ns/day, 6.256 hours/ns, 44.400 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.764 | 21.764 | 21.764 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27204 | 0.27204 | 0.27204 | 0.0 | 1.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39353 | 0.39353 | 0.39353 | 0.0 | 1.75 Other | | 0.09282 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263268 ave 263268 max 263268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263268 Ave neighs/atom = 131.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.413337363199, Press = -2.64679188170549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8619.6409 -8619.6409 -8694.6393 -8694.6393 290.25167 290.25167 23921.47 23921.47 -2053.1518 -2053.1518 26000 -8614.24 -8614.24 -8692.6884 -8692.6884 303.60341 303.60341 23867.327 23867.327 2344.0069 2344.0069 Loop time of 21.5887 on 1 procs for 1000 steps with 2000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.320 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.026 | 21.026 | 21.026 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093374 | 0.093374 | 0.093374 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39466 | 0.39466 | 0.39466 | 0.0 | 1.83 Other | | 0.07437 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262974 ave 262974 max 262974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262974 Ave neighs/atom = 131.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.461204887763, Press = 1.30486237883199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8614.24 -8614.24 -8692.6884 -8692.6884 303.60341 303.60341 23867.327 23867.327 2344.0069 2344.0069 27000 -8617.4356 -8617.4356 -8694.4533 -8694.4533 298.06669 298.06669 23961.545 23961.545 -4861.6661 -4861.6661 Loop time of 20.2507 on 1 procs for 1000 steps with 2000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.381 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.873 | 19.873 | 19.873 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06196 | 0.06196 | 0.06196 | 0.0 | 0.31 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26194 | 0.26194 | 0.26194 | 0.0 | 1.29 Other | | 0.0536 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263500 ave 263500 max 263500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263500 Ave neighs/atom = 131.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.522640313695, Press = 3.13471797622969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8617.4356 -8617.4356 -8694.4533 -8694.4533 298.06669 298.06669 23961.545 23961.545 -4861.6661 -4861.6661 28000 -8619.2599 -8619.2599 -8693.9547 -8693.9547 289.0765 289.0765 23907.02 23907.02 -121.73437 -121.73437 Loop time of 19.8799 on 1 procs for 1000 steps with 2000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.302 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.342 | 19.342 | 19.342 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33812 | 0.33812 | 0.33812 | 0.0 | 1.70 Other | | 0.07887 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4695 ave 4695 max 4695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262580 ave 262580 max 262580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262580 Ave neighs/atom = 131.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.570155610091, Press = -2.48294742440658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8619.2599 -8619.2599 -8693.9547 -8693.9547 289.0765 289.0765 23907.02 23907.02 -121.73437 -121.73437 29000 -8617.3233 -8617.3233 -8693.214 -8693.214 293.70492 293.70492 23897.713 23897.713 1336.7081 1336.7081 Loop time of 19.0689 on 1 procs for 1000 steps with 2000 atoms Performance: 4.531 ns/day, 5.297 hours/ns, 52.441 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.755 | 18.755 | 18.755 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041699 | 0.041699 | 0.041699 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22991 | 0.22991 | 0.22991 | 0.0 | 1.21 Other | | 0.04273 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4710 ave 4710 max 4710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263348 ave 263348 max 263348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263348 Ave neighs/atom = 131.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.564198464363, Press = 2.02061181942296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8617.3233 -8617.3233 -8693.214 -8693.214 293.70492 293.70492 23897.713 23897.713 1336.7081 1336.7081 30000 -8615.7238 -8615.7238 -8693.1087 -8693.1087 299.48749 299.48749 23953.412 23953.412 -5335.149 -5335.149 Loop time of 18.436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.686 ns/day, 5.121 hours/ns, 54.242 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12752 | 0.12752 | 0.12752 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19439 | 0.19439 | 0.19439 | 0.0 | 1.05 Other | | 0.01263 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4717 ave 4717 max 4717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263152 ave 263152 max 263152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263152 Ave neighs/atom = 131.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.527969992859, Press = 3.63231176186575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8615.7238 -8615.7238 -8693.1087 -8693.1087 299.48749 299.48749 23953.412 23953.412 -5335.149 -5335.149 31000 -8618.8354 -8618.8354 -8695.7133 -8695.7133 297.52517 297.52517 23884.938 23884.938 -631.31932 -631.31932 Loop time of 18.2944 on 1 procs for 1000 steps with 2000 atoms Performance: 4.723 ns/day, 5.082 hours/ns, 54.662 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.829 | 17.829 | 17.829 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30088 | 0.30088 | 0.30088 | 0.0 | 1.64 Other | | 0.04284 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262836 ave 262836 max 262836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262836 Ave neighs/atom = 131.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.547218513139, Press = 0.446198155000538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8618.8354 -8618.8354 -8695.7133 -8695.7133 297.52517 297.52517 23884.938 23884.938 -631.31932 -631.31932 32000 -8618.3876 -8618.3876 -8694.9977 -8694.9977 296.48892 296.48892 23875.028 23875.028 2000.9636 2000.9636 Loop time of 20.7076 on 1 procs for 1000 steps with 2000 atoms Performance: 4.172 ns/day, 5.752 hours/ns, 48.291 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.142 | 20.142 | 20.142 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34619 | 0.34619 | 0.34619 | 0.0 | 1.67 Other | | 0.04448 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263516 ave 263516 max 263516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263516 Ave neighs/atom = 131.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.644513549539, Press = 0.843782667546904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8618.3876 -8618.3876 -8694.9977 -8694.9977 296.48892 296.48892 23875.028 23875.028 2000.9636 2000.9636 33000 -8616.2621 -8616.2621 -8692.7267 -8692.7267 295.92594 295.92594 23908.939 23908.939 1027.11 1027.11 Loop time of 18.6608 on 1 procs for 1000 steps with 2000 atoms Performance: 4.630 ns/day, 5.184 hours/ns, 53.588 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.251 | 18.251 | 18.251 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24571 | 0.24571 | 0.24571 | 0.0 | 1.32 Other | | 0.03298 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263574 ave 263574 max 263574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263574 Ave neighs/atom = 131.787 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.635082288303, Press = 1.93400701805722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8616.2621 -8616.2621 -8692.7267 -8692.7267 295.92594 295.92594 23908.939 23908.939 1027.11 1027.11 34000 -8619.7197 -8619.7197 -8695.3082 -8695.3082 292.53528 292.53528 23873.796 23873.796 1903.1452 1903.1452 Loop time of 18.8397 on 1 procs for 1000 steps with 2000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.079 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.415 | 18.415 | 18.415 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11176 | 0.11176 | 0.11176 | 0.0 | 0.59 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26 | 0.26 | 0.26 | 0.0 | 1.38 Other | | 0.05279 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4694 ave 4694 max 4694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263296 ave 263296 max 263296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263296 Ave neighs/atom = 131.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514164154484, Press = 0.026725086030336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8619.7197 -8619.7197 -8695.3082 -8695.3082 292.53528 292.53528 23873.796 23873.796 1903.1452 1903.1452 35000 -8619.1256 -8619.1256 -8693.6989 -8693.6989 288.60657 288.60657 23909.752 23909.752 128.35972 128.35972 Loop time of 18.3825 on 1 procs for 1000 steps with 2000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.399 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.028 | 18.028 | 18.028 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071844 | 0.071844 | 0.071844 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21955 | 0.21955 | 0.21955 | 0.0 | 1.19 Other | | 0.06268 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4720 ave 4720 max 4720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263294 ave 263294 max 263294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263294 Ave neighs/atom = 131.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.494790574051, Press = 1.47992614740681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8619.1256 -8619.1256 -8693.6989 -8693.6989 288.60657 288.60657 23909.752 23909.752 128.35972 128.35972 36000 -8617.7473 -8617.7473 -8693.6807 -8693.6807 293.8698 293.8698 23935.512 23935.512 -3260.2284 -3260.2284 Loop time of 18.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.333 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.697 | 17.697 | 17.697 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063151 | 0.063151 | 0.063151 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26954 | 0.26954 | 0.26954 | 0.0 | 1.49 Other | | 0.04284 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263248 ave 263248 max 263248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263248 Ave neighs/atom = 131.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.465297374896, Press = -0.248027762045623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8617.7473 -8617.7473 -8693.6807 -8693.6807 293.8698 293.8698 23935.512 23935.512 -3260.2284 -3260.2284 37000 -8615.5477 -8615.5477 -8693.1309 -8693.1309 300.25493 300.25493 23892.406 23892.406 810.39236 810.39236 Loop time of 18.7187 on 1 procs for 1000 steps with 2000 atoms Performance: 4.616 ns/day, 5.200 hours/ns, 53.422 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090813 | 0.090813 | 0.090813 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29044 | 0.29044 | 0.29044 | 0.0 | 1.55 Other | | 0.01262 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4716 ave 4716 max 4716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262852 ave 262852 max 262852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262852 Ave neighs/atom = 131.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45967096706, Press = -0.858400398843453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8615.5477 -8615.5477 -8693.1309 -8693.1309 300.25493 300.25493 23892.406 23892.406 810.39236 810.39236 38000 -8618.4944 -8618.4944 -8694.5475 -8694.5475 294.33315 294.33315 23881.891 23881.891 -563.46268 -563.46268 Loop time of 18.75 on 1 procs for 1000 steps with 2000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.333 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.494 | 18.494 | 18.494 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071671 | 0.071671 | 0.071671 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17173 | 0.17173 | 0.17173 | 0.0 | 0.92 Other | | 0.0127 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4718 ave 4718 max 4718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263306 ave 263306 max 263306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263306 Ave neighs/atom = 131.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.450238667194, Press = 1.72110343123415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8618.4944 -8618.4944 -8694.5475 -8694.5475 294.33315 294.33315 23881.891 23881.891 -563.46268 -563.46268 39000 -8619.0077 -8619.0077 -8694.2072 -8694.2072 291.0301 291.0301 23914.02 23914.02 -2044.1347 -2044.1347 Loop time of 18.0905 on 1 procs for 1000 steps with 2000 atoms Performance: 4.776 ns/day, 5.025 hours/ns, 55.278 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.547 | 17.547 | 17.547 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.39841 | 0.39841 | 0.39841 | 0.0 | 2.20 Other | | 0.03288 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4726 ave 4726 max 4726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263362 ave 263362 max 263362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263362 Ave neighs/atom = 131.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481536409754, Press = 0.413523310513233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8619.0077 -8619.0077 -8694.2072 -8694.2072 291.0301 291.0301 23914.02 23914.02 -2044.1347 -2044.1347 40000 -8615.3297 -8615.3297 -8693.4378 -8693.4378 302.28662 302.28662 23884.81 23884.81 -757.45755 -757.45755 Loop time of 18.5048 on 1 procs for 1000 steps with 2000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.040 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2596 | 0.2596 | 0.2596 | 0.0 | 1.40 Other | | 0.01252 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262906 ave 262906 max 262906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262906 Ave neighs/atom = 131.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.482398356739, Press = -0.592552213089934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8615.3297 -8615.3297 -8693.4378 -8693.4378 302.28662 302.28662 23884.81 23884.81 -757.45755 -757.45755 41000 -8619.4407 -8619.4407 -8693.9162 -8693.9162 288.22802 288.22802 23883.095 23883.095 546.16238 546.16238 Loop time of 17.1347 on 1 procs for 1000 steps with 2000 atoms Performance: 5.042 ns/day, 4.760 hours/ns, 58.361 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19199 | 0.19199 | 0.19199 | 0.0 | 1.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37052 | 0.37052 | 0.37052 | 0.0 | 2.16 Other | | 0.0327 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4712 ave 4712 max 4712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263344 ave 263344 max 263344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263344 Ave neighs/atom = 131.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526457664227, Press = 0.22664902226116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8619.4407 -8619.4407 -8693.9162 -8693.9162 288.22802 288.22802 23883.095 23883.095 546.16238 546.16238 42000 -8618.3886 -8618.3886 -8694.5964 -8694.5964 294.93229 294.93229 23889.026 23889.026 996.50517 996.50517 Loop time of 17.219 on 1 procs for 1000 steps with 2000 atoms Performance: 5.018 ns/day, 4.783 hours/ns, 58.075 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.905 | 16.905 | 16.905 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091562 | 0.091562 | 0.091562 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18985 | 0.18985 | 0.18985 | 0.0 | 1.10 Other | | 0.03281 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4731 ave 4731 max 4731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263256 ave 263256 max 263256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263256 Ave neighs/atom = 131.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529538132533, Press = 0.992032385758347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8618.3886 -8618.3886 -8694.5964 -8694.5964 294.93229 294.93229 23889.026 23889.026 996.50517 996.50517 43000 -8618.1659 -8618.1659 -8695.7421 -8695.7421 300.22807 300.22807 23881.746 23881.746 1977.4556 1977.4556 Loop time of 17.219 on 1 procs for 1000 steps with 2000 atoms Performance: 5.018 ns/day, 4.783 hours/ns, 58.075 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.825 | 16.825 | 16.825 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091567 | 0.091567 | 0.091567 | 0.0 | 0.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29045 | 0.29045 | 0.29045 | 0.0 | 1.69 Other | | 0.0125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263340 ave 263340 max 263340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263340 Ave neighs/atom = 131.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514947422436, Press = -0.721515706353659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8618.1659 -8618.1659 -8695.7421 -8695.7421 300.22807 300.22807 23881.746 23881.746 1977.4556 1977.4556 44000 -8620.2531 -8620.2531 -8695.5454 -8695.5454 291.38904 291.38904 23887.444 23887.444 -501.04265 -501.04265 Loop time of 17.2182 on 1 procs for 1000 steps with 2000 atoms Performance: 5.018 ns/day, 4.783 hours/ns, 58.078 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.864 | 16.864 | 16.864 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18974 | 0.18974 | 0.18974 | 0.0 | 1.10 Other | | 0.05292 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4714 ave 4714 max 4714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263614 ave 263614 max 263614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263614 Ave neighs/atom = 131.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514604650059, Press = -0.0438227731089281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8620.2531 -8620.2531 -8695.5454 -8695.5454 291.38904 291.38904 23887.444 23887.444 -501.04265 -501.04265 45000 -8615.5312 -8615.5312 -8691.9829 -8691.9829 295.87618 295.87618 23928.249 23928.249 -1371.698 -1371.698 Loop time of 19.8231 on 1 procs for 1000 steps with 2000 atoms Performance: 4.359 ns/day, 5.506 hours/ns, 50.446 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17152 | 0.17152 | 0.17152 | 0.0 | 0.87 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.38498 | 0.38498 | 0.38498 | 0.0 | 1.94 Other | | 0.04257 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263344 ave 263344 max 263344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263344 Ave neighs/atom = 131.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511825724415, Press = 0.65093993653344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8615.5312 -8615.5312 -8691.9829 -8691.9829 295.87618 295.87618 23928.249 23928.249 -1371.698 -1371.698 46000 -8618.958 -8618.958 -8696.5737 -8696.5737 300.38083 300.38083 23917.115 23917.115 -1706.1309 -1706.1309 Loop time of 19.3512 on 1 procs for 1000 steps with 2000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.676 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16383 | 0.16383 | 0.16383 | 0.0 | 0.85 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28487 | 0.28487 | 0.28487 | 0.0 | 1.47 Other | | 0.03328 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263130 ave 263130 max 263130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263130 Ave neighs/atom = 131.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.540877465371, Press = 0.191014988717856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8618.958 -8618.958 -8696.5737 -8696.5737 300.38083 300.38083 23917.115 23917.115 -1706.1309 -1706.1309 47000 -8616.3619 -8616.3619 -8692.4185 -8692.4185 294.34692 294.34692 23894.981 23894.981 1121.768 1121.768 Loop time of 19.5632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.416 ns/day, 5.434 hours/ns, 51.116 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.069 | 19.069 | 19.069 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35929 | 0.35929 | 0.35929 | 0.0 | 1.84 Other | | 0.0128 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4705 ave 4705 max 4705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262874 ave 262874 max 262874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262874 Ave neighs/atom = 131.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.593772502511, Press = -0.520421034634426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8616.3619 -8616.3619 -8692.4185 -8692.4185 294.34692 294.34692 23894.981 23894.981 1121.768 1121.768 48000 -8617.3691 -8617.3691 -8693.9724 -8693.9724 296.46235 296.46235 23927.899 23927.899 -1556.603 -1556.603 Loop time of 18.7077 on 1 procs for 1000 steps with 2000 atoms Performance: 4.618 ns/day, 5.197 hours/ns, 53.454 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.242 | 18.242 | 18.242 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28099 | 0.28099 | 0.28099 | 0.0 | 1.50 Other | | 0.06267 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4698 ave 4698 max 4698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263424 ave 263424 max 263424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263424 Ave neighs/atom = 131.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.587362091964, Press = 0.859219022060341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8617.3691 -8617.3691 -8693.9724 -8693.9724 296.46235 296.46235 23927.899 23927.899 -1556.603 -1556.603 49000 -8621.3336 -8621.3336 -8696.1884 -8696.1884 289.69582 289.69582 23881.44 23881.44 638.5344 638.5344 Loop time of 18.9639 on 1 procs for 1000 steps with 2000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.732 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.49 | 18.49 | 18.49 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13008 | 0.13008 | 0.13008 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33122 | 0.33122 | 0.33122 | 0.0 | 1.75 Other | | 0.01256 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4697 ave 4697 max 4697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 262642 ave 262642 max 262642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262642 Ave neighs/atom = 131.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.574911740481, Press = 0.776675247105244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8621.3336 -8621.3336 -8696.1884 -8696.1884 289.69582 289.69582 23881.44 23881.44 638.5344 638.5344 50000 -8617.1795 -8617.1795 -8693.1333 -8693.1333 293.94909 293.94909 23893.86 23893.86 -46.2942 -46.2942 Loop time of 18.0231 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.484 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.46 | 17.46 | 17.46 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35959 | 0.35959 | 0.35959 | 0.0 | 2.00 Other | | 0.05273 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4723 ave 4723 max 4723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263334 ave 263334 max 263334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263334 Ave neighs/atom = 131.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.563697371422, Press = 1.22094760789263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8617.1795 -8617.1795 -8693.1333 -8693.1333 293.94909 293.94909 23893.86 23893.86 -46.2942 -46.2942 51000 -8619.4509 -8619.4509 -8695.7922 -8695.7922 295.44863 295.44863 23899.6 23899.6 -783.48898 -783.48898 Loop time of 17.5685 on 1 procs for 1000 steps with 2000 atoms Performance: 4.918 ns/day, 4.880 hours/ns, 56.920 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.184 | 17.184 | 17.184 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081408 | 0.081408 | 0.081408 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 1.54 Other | | 0.03322 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263252 ave 263252 max 263252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263252 Ave neighs/atom = 131.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.493306884045, Press = 1.70917767019686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8619.4509 -8619.4509 -8695.7922 -8695.7922 295.44863 295.44863 23899.6 23899.6 -783.48898 -783.48898 52000 -8619.7319 -8619.7319 -8695.4007 -8695.4007 292.8461 292.8461 23864.624 23864.624 109.17344 109.17344 Loop time of 17.8283 on 1 procs for 1000 steps with 2000 atoms Performance: 4.846 ns/day, 4.952 hours/ns, 56.091 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.504 | 17.504 | 17.504 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091344 | 0.091344 | 0.091344 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22054 | 0.22054 | 0.22054 | 0.0 | 1.24 Other | | 0.01261 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4704 ave 4704 max 4704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263096 ave 263096 max 263096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263096 Ave neighs/atom = 131.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.46994550195, Press = 1.12295787626954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8619.7319 -8619.7319 -8695.4007 -8695.4007 292.8461 292.8461 23864.624 23864.624 109.17344 109.17344 53000 -8616.3242 -8616.3242 -8695.1357 -8695.1357 305.00869 305.00869 23880.399 23880.399 2377.3676 2377.3676 Loop time of 20.4488 on 1 procs for 1000 steps with 2000 atoms Performance: 4.225 ns/day, 5.680 hours/ns, 48.903 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091813 | 0.091813 | 0.091813 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28018 | 0.28018 | 0.28018 | 0.0 | 1.37 Other | | 0.04326 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741 ave 4741 max 4741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263598 ave 263598 max 263598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263598 Ave neighs/atom = 131.799 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.410971320044, Press = -1.09742184285922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8616.3242 -8616.3242 -8695.1357 -8695.1357 305.00869 305.00869 23880.399 23880.399 2377.3676 2377.3676 54000 -8617.5908 -8617.5908 -8693.8453 -8693.8453 295.11301 295.11301 23890.035 23890.035 1009.0318 1009.0318 Loop time of 20.2554 on 1 procs for 1000 steps with 2000 atoms Performance: 4.266 ns/day, 5.627 hours/ns, 49.370 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052521 | 0.052521 | 0.052521 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3028 | 0.3028 | 0.3028 | 0.0 | 1.49 Other | | 0.1133 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4715 ave 4715 max 4715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263238 ave 263238 max 263238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263238 Ave neighs/atom = 131.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.400564555913, Press = -0.503497851716447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8617.5908 -8617.5908 -8693.8453 -8693.8453 295.11301 295.11301 23890.035 23890.035 1009.0318 1009.0318 55000 -8619.7128 -8619.7128 -8693.1204 -8693.1204 284.0951 284.0951 23877.373 23877.373 202.6944 202.6944 Loop time of 20.821 on 1 procs for 1000 steps with 2000 atoms Performance: 4.150 ns/day, 5.784 hours/ns, 48.028 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.35 | 20.35 | 20.35 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22389 | 0.22389 | 0.22389 | 0.0 | 1.08 Other | | 0.1139 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263372 ave 263372 max 263372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263372 Ave neighs/atom = 131.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.443765953679, Press = -1.53396049694871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8619.7128 -8619.7128 -8693.1204 -8693.1204 284.0951 284.0951 23877.373 23877.373 202.6944 202.6944 56000 -8616.3522 -8616.3522 -8692.3344 -8692.3344 294.05884 294.05884 23896.605 23896.605 382.19525 382.19525 Loop time of 20.6947 on 1 procs for 1000 steps with 2000 atoms Performance: 4.175 ns/day, 5.749 hours/ns, 48.322 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.74 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.27188 | 0.27188 | 0.27188 | 0.0 | 1.31 Other | | 0.01302 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4735 ave 4735 max 4735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263294 ave 263294 max 263294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263294 Ave neighs/atom = 131.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.449053851479, Press = 1.85842895897048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8616.3522 -8616.3522 -8692.3344 -8692.3344 294.05884 294.05884 23896.605 23896.605 382.19525 382.19525 57000 -8618.711 -8618.711 -8696.3442 -8696.3442 300.44875 300.44875 23907.587 23907.587 -1352.33 -1352.33 Loop time of 21.5863 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.326 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.05 | 21.05 | 21.05 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17362 | 0.17362 | 0.17362 | 0.0 | 0.80 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31941 | 0.31941 | 0.31941 | 0.0 | 1.48 Other | | 0.04372 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4725 ave 4725 max 4725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263256 ave 263256 max 263256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263256 Ave neighs/atom = 131.628 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.393695226465, Press = 0.582427088464069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8618.711 -8618.711 -8696.3442 -8696.3442 300.44875 300.44875 23907.587 23907.587 -1352.33 -1352.33 58000 -8620.5736 -8620.5736 -8696.2897 -8696.2897 293.02932 293.02932 23894.464 23894.464 -905.74563 -905.74563 Loop time of 20.1626 on 1 procs for 1000 steps with 2000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.597 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.72 | 19.72 | 19.72 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10647 | 0.10647 | 0.10647 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32269 | 0.32269 | 0.32269 | 0.0 | 1.60 Other | | 0.01321 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4730 ave 4730 max 4730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263046 ave 263046 max 263046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263046 Ave neighs/atom = 131.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.370697814444, Press = 0.543133236624249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8620.5736 -8620.5736 -8696.2897 -8696.2897 293.02932 293.02932 23894.464 23894.464 -905.74563 -905.74563 59000 -8618.0788 -8618.0788 -8693.6061 -8693.6061 292.29856 292.29856 23847.404 23847.404 4331.3117 4331.3117 Loop time of 20.824 on 1 procs for 1000 steps with 2000 atoms Performance: 4.149 ns/day, 5.784 hours/ns, 48.021 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.316 | 20.316 | 20.316 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071249 | 0.071249 | 0.071249 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.29376 | 0.29376 | 0.29376 | 0.0 | 1.41 Other | | 0.143 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4722 ave 4722 max 4722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263246 ave 263246 max 263246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263246 Ave neighs/atom = 131.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372696666172, Press = 0.205366724488309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.197 | 4.197 | 4.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8618.0788 -8618.0788 -8693.6061 -8693.6061 292.29856 292.29856 23847.404 23847.404 4331.3117 4331.3117 60000 -8620.6447 -8620.6447 -8695.6244 -8695.6244 290.17933 290.17933 23894.838 23894.838 -408.14952 -408.14952 Loop time of 19.2762 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.877 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092084 | 0.092084 | 0.092084 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27039 | 0.27039 | 0.27039 | 0.0 | 1.40 Other | | 0.1433 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263638 ave 263638 max 263638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263638 Ave neighs/atom = 131.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23897.5533283878 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0