# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.075408697128296*${_u_distance} variable latticeconst_converted equal 4.075408697128296*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0754086971283 Lattice spacing in x,y,z = 4.07541 4.07541 4.07541 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.7541 40.7541 40.7541) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458956 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ag__MO_861893969202_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67688.2839308043 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*${_u_distance}) variable V0_metal equal 67688.2839308043/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67688.2839308043*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67688.2839308043 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.667 ghost atom cutoff = 10.667 binsize = 5.33348, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.667 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11748.669 -11748.669 -11900.202 -11900.202 293.15 293.15 67688.284 67688.284 2391.1669 2391.1669 1000 -11584.726 -11584.726 -11741.934 -11741.934 304.12937 304.12937 68592.49 68592.49 -1128.6952 -1128.6952 Loop time of 84.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.374 hours/ns, 11.884 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.079 | 83.079 | 83.079 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19764 | 0.19764 | 0.19764 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.78719 | 0.78719 | 0.78719 | 0.0 | 0.94 Other | | 0.0831 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11584.726 -11584.726 -11741.934 -11741.934 304.12937 304.12937 68592.49 68592.49 -1128.6952 -1128.6952 2000 -11598.65 -11598.65 -11752.877 -11752.877 298.36248 298.36248 68476.035 68476.035 -82.499141 -82.499141 Loop time of 86.7641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.101 hours/ns, 11.526 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.732 | 85.732 | 85.732 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1869 | 0.1869 | 0.1869 | 0.0 | 0.22 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.7322 | 0.7322 | 0.7322 | 0.0 | 0.84 Other | | 0.1129 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27667e+06 ave 1.27667e+06 max 1.27667e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276672 Ave neighs/atom = 319.168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11598.65 -11598.65 -11752.877 -11752.877 298.36248 298.36248 68476.035 68476.035 -82.499141 -82.499141 3000 -11592.237 -11592.237 -11745.622 -11745.622 296.73342 296.73342 68528.215 68528.215 -434.44987 -434.44987 Loop time of 86.6795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.078 hours/ns, 11.537 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.889 | 85.889 | 85.889 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15694 | 0.15694 | 0.15694 | 0.0 | 0.18 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.58043 | 0.58043 | 0.58043 | 0.0 | 0.67 Other | | 0.05265 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277804 Ave neighs/atom = 319.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11592.237 -11592.237 -11745.622 -11745.622 296.73342 296.73342 68528.215 68528.215 -434.44987 -434.44987 4000 -11593.83 -11593.83 -11743.253 -11743.253 289.06873 289.06873 68536.316 68536.316 -539.40871 -539.40871 Loop time of 85.9551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.876 hours/ns, 11.634 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.206 | 85.206 | 85.206 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23668 | 0.23668 | 0.23668 | 0.0 | 0.28 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.45993 | 0.45993 | 0.45993 | 0.0 | 0.54 Other | | 0.05252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27673e+06 ave 1.27673e+06 max 1.27673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276726 Ave neighs/atom = 319.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11593.83 -11593.83 -11743.253 -11743.253 289.06873 289.06873 68536.316 68536.316 -539.40871 -539.40871 5000 -11596.37 -11596.37 -11747.144 -11747.144 291.68244 291.68244 68403.684 68403.684 1234.7752 1234.7752 Loop time of 84.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.347 hours/ns, 11.898 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.894 | 82.894 | 82.894 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20595 | 0.20595 | 0.20595 | 0.0 | 0.25 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.79389 | 0.79389 | 0.79389 | 0.0 | 0.94 Other | | 0.1565 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27663e+06 ave 1.27663e+06 max 1.27663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276634 Ave neighs/atom = 319.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916948735866, Press = -98.7666934094985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11596.37 -11596.37 -11747.144 -11747.144 291.68244 291.68244 68403.684 68403.684 1234.7752 1234.7752 6000 -11593.376 -11593.376 -11745.072 -11745.072 293.46721 293.46721 68579.107 68579.107 -1161.7753 -1161.7753 Loop time of 84.2511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.403 hours/ns, 11.869 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.36 | 83.36 | 83.36 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32738 | 0.32738 | 0.32738 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51034 | 0.51034 | 0.51034 | 0.0 | 0.61 Other | | 0.053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277312 Ave neighs/atom = 319.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.490614529414, Press = -27.93969189925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11593.376 -11593.376 -11745.072 -11745.072 293.46721 293.46721 68579.107 68579.107 -1161.7753 -1161.7753 7000 -11594.872 -11594.872 -11746.191 -11746.191 292.73663 292.73663 68461.912 68461.912 467.98915 467.98915 Loop time of 85.1151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.643 hours/ns, 11.749 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.08 | 84.08 | 84.08 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.76544 | 0.76544 | 0.76544 | 0.0 | 0.90 Other | | 0.1128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27701e+06 ave 1.27701e+06 max 1.27701e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277008 Ave neighs/atom = 319.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042295997049, Press = 11.8909330498777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11594.872 -11594.872 -11746.191 -11746.191 292.73663 292.73663 68461.912 68461.912 467.98915 467.98915 8000 -11591.777 -11591.777 -11746.266 -11746.266 298.86897 298.86897 68488.557 68488.557 111.25031 111.25031 Loop time of 84.1483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.375 hours/ns, 11.884 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.423 | 83.423 | 83.423 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.127 | 0.127 | 0.127 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4557 | 0.4557 | 0.4557 | 0.0 | 0.54 Other | | 0.1429 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277220 Ave neighs/atom = 319.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.765498732593, Press = -9.70165480554124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11591.777 -11591.777 -11746.266 -11746.266 298.86897 298.86897 68488.557 68488.557 111.25031 111.25031 9000 -11599.103 -11599.103 -11745.848 -11745.848 283.88685 283.88685 68503.494 68503.494 -208.32637 -208.32637 Loop time of 73.0093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.183 ns/day, 20.280 hours/ns, 13.697 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.091 | 72.091 | 72.091 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17717 | 0.17717 | 0.17717 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58787 | 0.58787 | 0.58787 | 0.0 | 0.81 Other | | 0.1531 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27703e+06 ave 1.27703e+06 max 1.27703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277032 Ave neighs/atom = 319.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.628447888482, Press = 2.15600069367083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11599.103 -11599.103 -11745.848 -11745.848 283.88685 283.88685 68503.494 68503.494 -208.32637 -208.32637 10000 -11595.391 -11595.391 -11747.331 -11747.331 293.93795 293.93795 68444.581 68444.581 664.98373 664.98373 Loop time of 63.095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.526 hours/ns, 15.849 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.336 | 62.336 | 62.336 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20704 | 0.20704 | 0.20704 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50675 | 0.50675 | 0.50675 | 0.0 | 0.80 Other | | 0.0447 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27723e+06 ave 1.27723e+06 max 1.27723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277232 Ave neighs/atom = 319.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.648633487986, Press = -4.00149798510834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11595.391 -11595.391 -11747.331 -11747.331 293.93795 293.93795 68444.581 68444.581 664.98373 664.98373 11000 -11597.798 -11597.798 -11746.446 -11746.446 287.56959 287.56959 68572.854 68572.854 -1210.6567 -1210.6567 Loop time of 58.5682 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.269 hours/ns, 17.074 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.923 | 57.923 | 57.923 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47602 | 0.47602 | 0.47602 | 0.0 | 0.81 Other | | 0.06269 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27744e+06 ave 1.27744e+06 max 1.27744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277436 Ave neighs/atom = 319.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.673475233714, Press = -2.55730446198246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11597.798 -11597.798 -11746.446 -11746.446 287.56959 287.56959 68572.854 68572.854 -1210.6567 -1210.6567 12000 -11591.832 -11591.832 -11743.666 -11743.666 293.73396 293.73396 68420.53 68420.53 1236.7113 1236.7113 Loop time of 54.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.262 hours/ns, 18.201 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.245 | 54.245 | 54.245 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18777 | 0.18777 | 0.18777 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4858 | 0.4858 | 0.4858 | 0.0 | 0.88 Other | | 0.02273 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2769e+06 ave 1.2769e+06 max 1.2769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276900 Ave neighs/atom = 319.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.644246588809, Press = 3.61394303708299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11591.832 -11591.832 -11743.666 -11743.666 293.73396 293.73396 68420.53 68420.53 1236.7113 1236.7113 13000 -11597.179 -11597.179 -11748 -11748 291.77324 291.77324 68478.48 68478.48 118.79148 118.79148 Loop time of 58.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.256 hours/ns, 17.088 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.874 | 57.874 | 57.874 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18693 | 0.18693 | 0.18693 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43649 | 0.43649 | 0.43649 | 0.0 | 0.75 Other | | 0.02269 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27725e+06 ave 1.27725e+06 max 1.27725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277248 Ave neighs/atom = 319.312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.822713984234, Press = -5.72148113468571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11597.179 -11597.179 -11748 -11748 291.77324 291.77324 68478.48 68478.48 118.79148 118.79148 14000 -11595.116 -11595.116 -11746.733 -11746.733 293.31323 293.31323 68544.596 68544.596 -781.49517 -781.49517 Loop time of 54.3847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.107 hours/ns, 18.388 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.809 | 53.809 | 53.809 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20756 | 0.20756 | 0.20756 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34047 | 0.34047 | 0.34047 | 0.0 | 0.63 Other | | 0.02755 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2775e+06 ave 1.2775e+06 max 1.2775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277496 Ave neighs/atom = 319.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.897469130131, Press = 0.286005030975824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11595.116 -11595.116 -11746.733 -11746.733 293.31323 293.31323 68544.596 68544.596 -781.49517 -781.49517 15000 -11594.962 -11594.962 -11745.278 -11745.278 290.79547 290.79547 68458.544 68458.544 528.79821 528.79821 Loop time of 55.5976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.444 hours/ns, 17.986 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.872 | 54.872 | 54.872 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17642 | 0.17642 | 0.17642 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50622 | 0.50622 | 0.50622 | 0.0 | 0.91 Other | | 0.04275 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27686e+06 ave 1.27686e+06 max 1.27686e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276858 Ave neighs/atom = 319.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730599471106, Press = 0.74391276225613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11594.962 -11594.962 -11745.278 -11745.278 290.79547 290.79547 68458.544 68458.544 528.79821 528.79821 16000 -11600.563 -11600.563 -11746.106 -11746.106 281.56406 281.56406 68504.272 68504.272 -244.63658 -244.63658 Loop time of 53.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.979 | 52.979 | 52.979 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17676 | 0.17676 | 0.17676 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30567 | 0.30567 | 0.30567 | 0.0 | 0.57 Other | | 0.06257 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27721e+06 ave 1.27721e+06 max 1.27721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277214 Ave neighs/atom = 319.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.713530431271, Press = -2.78722300383792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11600.563 -11600.563 -11746.106 -11746.106 281.56406 281.56406 68504.272 68504.272 -244.63658 -244.63658 17000 -11593.645 -11593.645 -11744.887 -11744.887 292.58665 292.58665 68518.778 68518.778 -323.96887 -323.96887 Loop time of 50.8121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.114 hours/ns, 19.680 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.247 | 50.247 | 50.247 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1528 | 0.1528 | 0.1528 | 0.0 | 0.30 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.33923 | 0.33923 | 0.33923 | 0.0 | 0.67 Other | | 0.07266 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27737e+06 ave 1.27737e+06 max 1.27737e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277368 Ave neighs/atom = 319.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.62613381504, Press = 2.09438262075906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11593.645 -11593.645 -11744.887 -11744.887 292.58665 292.58665 68518.778 68518.778 -323.96887 -323.96887 18000 -11597.755 -11597.755 -11750.143 -11750.143 294.80514 294.80514 68405.609 68405.609 1061.2468 1061.2468 Loop time of 49.7264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.813 hours/ns, 20.110 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.159 | 49.159 | 49.159 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39693 | 0.39693 | 0.39693 | 0.0 | 0.80 Other | | 0.02267 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27709e+06 ave 1.27709e+06 max 1.27709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277094 Ave neighs/atom = 319.274 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.603025724901, Press = -2.98258411793591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11597.755 -11597.755 -11750.143 -11750.143 294.80514 294.80514 68405.609 68405.609 1061.2468 1061.2468 19000 -11593.41 -11593.41 -11743.321 -11743.321 290.01259 290.01259 68560.63 68560.63 -838.04543 -838.04543 Loop time of 46.5867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.089 | 46.089 | 46.089 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20626 | 0.20626 | 0.20626 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 0.54 Other | | 0.04248 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27747e+06 ave 1.27747e+06 max 1.27747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277474 Ave neighs/atom = 319.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.513757028196, Press = -0.822547367138815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11593.41 -11593.41 -11743.321 -11743.321 290.01259 290.01259 68560.63 68560.63 -838.04543 -838.04543 20000 -11597.124 -11597.124 -11747.39 -11747.39 290.69823 290.69823 68477.007 68477.007 172.8871 172.8871 Loop time of 47.6315 on 1 procs for 1000 steps with 4000 atoms Performance: 1.814 ns/day, 13.231 hours/ns, 20.995 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.097 | 47.097 | 47.097 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20666 | 0.20666 | 0.20666 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30515 | 0.30515 | 0.30515 | 0.0 | 0.64 Other | | 0.02245 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27676e+06 ave 1.27676e+06 max 1.27676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276764 Ave neighs/atom = 319.191 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.473636044438, Press = 0.544493454794603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11597.124 -11597.124 -11747.39 -11747.39 290.69823 290.69823 68477.007 68477.007 172.8871 172.8871 21000 -11589.384 -11589.384 -11744.528 -11744.528 300.13707 300.13707 68489.022 68489.022 205.21221 205.21221 Loop time of 45.5906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.664 hours/ns, 21.934 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.124 | 45.124 | 45.124 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33473 | 0.33473 | 0.33473 | 0.0 | 0.73 Other | | 0.02514 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27693e+06 ave 1.27693e+06 max 1.27693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276928 Ave neighs/atom = 319.232 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.51607244565, Press = -0.83107008794969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11589.384 -11589.384 -11744.528 -11744.528 300.13707 300.13707 68489.022 68489.022 205.21221 205.21221 22000 -11597.352 -11597.352 -11749.495 -11749.495 294.3306 294.3306 68542.905 68542.905 -894.44764 -894.44764 Loop time of 50.723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.703 ns/day, 14.090 hours/ns, 19.715 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.11 | 50.11 | 50.11 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13629 | 0.13629 | 0.13629 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43374 | 0.43374 | 0.43374 | 0.0 | 0.86 Other | | 0.0426 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27674e+06 ave 1.27674e+06 max 1.27674e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276736 Ave neighs/atom = 319.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645778834703, Press = -0.145921092456164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11597.352 -11597.352 -11749.495 -11749.495 294.3306 294.3306 68542.905 68542.905 -894.44764 -894.44764 23000 -11591.402 -11591.402 -11744.263 -11744.263 295.71874 295.71874 68406.88 68406.88 1385.2144 1385.2144 Loop time of 45.7818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.717 hours/ns, 21.843 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.14 | 45.14 | 45.14 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19598 | 0.19598 | 0.19598 | 0.0 | 0.43 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40381 | 0.40381 | 0.40381 | 0.0 | 0.88 Other | | 0.04238 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27703e+06 ave 1.27703e+06 max 1.27703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277028 Ave neighs/atom = 319.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731480298695, Press = 0.69088246972816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11591.402 -11591.402 -11744.263 -11744.263 295.71874 295.71874 68406.88 68406.88 1385.2144 1385.2144 24000 -11599.619 -11599.619 -11749.088 -11749.088 289.1574 289.1574 68503.26 68503.26 -329.86621 -329.86621 Loop time of 44.9093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.475 hours/ns, 22.267 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.285 | 44.285 | 44.285 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17609 | 0.17609 | 0.17609 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40551 | 0.40551 | 0.40551 | 0.0 | 0.90 Other | | 0.04274 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27725e+06 ave 1.27725e+06 max 1.27725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277254 Ave neighs/atom = 319.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730606304443, Press = -2.54166888140113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11599.619 -11599.619 -11749.088 -11749.088 289.1574 289.1574 68503.26 68503.26 -329.86621 -329.86621 25000 -11594.275 -11594.275 -11747.464 -11747.464 296.3543 296.3543 68529.5 68529.5 -573.90974 -573.90974 Loop time of 42.8306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.897 hours/ns, 23.348 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.215 | 42.215 | 42.215 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10609 | 0.10609 | 0.10609 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42679 | 0.42679 | 0.42679 | 0.0 | 1.00 Other | | 0.08283 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27697e+06 ave 1.27697e+06 max 1.27697e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276968 Ave neighs/atom = 319.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.701477749762, Press = 0.701907599351511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11594.275 -11594.275 -11747.464 -11747.464 296.3543 296.3543 68529.5 68529.5 -573.90974 -573.90974 26000 -11593.696 -11593.696 -11746.858 -11746.858 296.30152 296.30152 68450.784 68450.784 621.97296 621.97296 Loop time of 41.5653 on 1 procs for 1000 steps with 4000 atoms Performance: 2.079 ns/day, 11.546 hours/ns, 24.059 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.113 | 41.113 | 41.113 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18599 | 0.18599 | 0.18599 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24428 | 0.24428 | 0.24428 | 0.0 | 0.59 Other | | 0.0225 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27703e+06 ave 1.27703e+06 max 1.27703e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277028 Ave neighs/atom = 319.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.782854217537, Press = -0.550857602655343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11593.696 -11593.696 -11746.858 -11746.858 296.30152 296.30152 68450.784 68450.784 621.97296 621.97296 27000 -11594.758 -11594.758 -11747.719 -11747.719 295.91444 295.91444 68523.679 68523.679 -483.3233 -483.3233 Loop time of 39.2193 on 1 procs for 1000 steps with 4000 atoms Performance: 2.203 ns/day, 10.894 hours/ns, 25.498 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.786 | 38.786 | 38.786 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18574 | 0.18574 | 0.18574 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22537 | 0.22537 | 0.22537 | 0.0 | 0.57 Other | | 0.02238 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27735e+06 ave 1.27735e+06 max 1.27735e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277354 Ave neighs/atom = 319.339 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804552415924, Press = -1.73632554561611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11594.758 -11594.758 -11747.719 -11747.719 295.91444 295.91444 68523.679 68523.679 -483.3233 -483.3233 28000 -11596.138 -11596.138 -11747.912 -11747.912 293.61677 293.61677 68540.25 68540.25 -752.41396 -752.41396 Loop time of 48.8688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.575 hours/ns, 20.463 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.344 | 48.344 | 48.344 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13612 | 0.13612 | 0.13612 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30586 | 0.30586 | 0.30586 | 0.0 | 0.63 Other | | 0.08237 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27715e+06 ave 1.27715e+06 max 1.27715e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277152 Ave neighs/atom = 319.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842386667395, Press = 2.00491703588485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11596.138 -11596.138 -11747.912 -11747.912 293.61677 293.61677 68540.25 68540.25 -752.41396 -752.41396 29000 -11591.074 -11591.074 -11747.442 -11747.442 302.50509 302.50509 68428.364 68428.364 961.15062 961.15062 Loop time of 65.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.139 hours/ns, 15.314 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.58 | 64.58 | 64.58 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20717 | 0.20717 | 0.20717 | 0.0 | 0.32 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.42956 | 0.42956 | 0.42956 | 0.0 | 0.66 Other | | 0.08288 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27702e+06 ave 1.27702e+06 max 1.27702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277020 Ave neighs/atom = 319.255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848735550121, Press = -1.00058848636651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11591.074 -11591.074 -11747.442 -11747.442 302.50509 302.50509 68428.364 68428.364 961.15062 961.15062 30000 -11599.125 -11599.125 -11748.96 -11748.96 289.86596 289.86596 68538.606 68538.606 -825.97808 -825.97808 Loop time of 72.265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.196 ns/day, 20.074 hours/ns, 13.838 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.436 | 71.436 | 71.436 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26729 | 0.26729 | 0.26729 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.47886 | 0.47886 | 0.47886 | 0.0 | 0.66 Other | | 0.08276 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27746e+06 ave 1.27746e+06 max 1.27746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277464 Ave neighs/atom = 319.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.860513368722, Press = -0.416773811728141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11599.125 -11599.125 -11748.96 -11748.96 289.86596 289.86596 68538.606 68538.606 -825.97808 -825.97808 31000 -11592.961 -11592.961 -11745.498 -11745.498 295.09309 295.09309 68475.027 68475.027 322.9968 322.9968 Loop time of 74.494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.693 hours/ns, 13.424 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.744 | 73.744 | 73.744 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088004 | 0.088004 | 0.088004 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57929 | 0.57929 | 0.57929 | 0.0 | 0.78 Other | | 0.08302 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27726e+06 ave 1.27726e+06 max 1.27726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277260 Ave neighs/atom = 319.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83297536648, Press = 0.21615345382324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11592.961 -11592.961 -11745.498 -11745.498 295.09309 295.09309 68475.027 68475.027 322.9968 322.9968 32000 -11598.309 -11598.309 -11748.925 -11748.925 291.37773 291.37773 68472.806 68472.806 152.10357 152.10357 Loop time of 76.9615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.378 hours/ns, 12.994 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.071 | 76.071 | 76.071 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33856 | 0.33856 | 0.33856 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48875 | 0.48875 | 0.48875 | 0.0 | 0.64 Other | | 0.06326 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27721e+06 ave 1.27721e+06 max 1.27721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277206 Ave neighs/atom = 319.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.775537657934, Press = -1.22976465980888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11598.309 -11598.309 -11748.925 -11748.925 291.37773 291.37773 68472.806 68472.806 152.10357 152.10357 33000 -11592.64 -11592.64 -11744.24 -11744.24 293.28147 293.28147 68605.809 68605.809 -1529.0694 -1529.0694 Loop time of 73.5331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.426 hours/ns, 13.599 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.79 | 72.79 | 72.79 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18802 | 0.18802 | 0.18802 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49198 | 0.49198 | 0.49198 | 0.0 | 0.67 Other | | 0.06348 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27733e+06 ave 1.27733e+06 max 1.27733e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277326 Ave neighs/atom = 319.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.747830553134, Press = 0.390730507355454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11592.64 -11592.64 -11744.24 -11744.24 293.28147 293.28147 68605.809 68605.809 -1529.0694 -1529.0694 34000 -11587.647 -11587.647 -11744.941 -11744.941 304.29614 304.29614 68355.472 68355.472 2147.0674 2147.0674 Loop time of 74.2921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.199 | 73.199 | 73.199 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34821 | 0.34821 | 0.34821 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.66157 | 0.66157 | 0.66157 | 0.0 | 0.89 Other | | 0.08305 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27628e+06 ave 1.27628e+06 max 1.27628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276278 Ave neighs/atom = 319.07 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.782029586304, Press = 0.644496508942077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11587.647 -11587.647 -11744.941 -11744.941 304.29614 304.29614 68355.472 68355.472 2147.0674 2147.0674 35000 -11597.582 -11597.582 -11747.551 -11747.551 290.12648 290.12648 68523.29 68523.29 -527.32431 -527.32431 Loop time of 67.2778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.688 hours/ns, 14.864 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.404 | 66.404 | 66.404 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13857 | 0.13857 | 0.13857 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64184 | 0.64184 | 0.64184 | 0.0 | 0.95 Other | | 0.09329 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277158 Ave neighs/atom = 319.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854155339031, Press = -0.82046813260325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11597.582 -11597.582 -11747.551 -11747.551 290.12648 290.12648 68523.29 68523.29 -527.32431 -527.32431 36000 -11590.981 -11590.981 -11744.22 -11744.22 296.45179 296.45179 68517.757 68517.757 -211.38437 -211.38437 Loop time of 69.3842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.245 ns/day, 19.273 hours/ns, 14.413 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.676 | 68.676 | 68.676 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21801 | 0.21801 | 0.21801 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40041 | 0.40041 | 0.40041 | 0.0 | 0.58 Other | | 0.09024 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277132 Ave neighs/atom = 319.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877267431307, Press = 0.474156484958164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11590.981 -11590.981 -11744.22 -11744.22 296.45179 296.45179 68517.757 68517.757 -211.38437 -211.38437 37000 -11597.301 -11597.301 -11748.073 -11748.073 291.67862 291.67862 68427.138 68427.138 829.56075 829.56075 Loop time of 67.9331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.272 ns/day, 18.870 hours/ns, 14.720 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.071 | 67.071 | 67.071 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1986 | 0.1986 | 0.1986 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.60043 | 0.60043 | 0.60043 | 0.0 | 0.88 Other | | 0.06318 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27689e+06 ave 1.27689e+06 max 1.27689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276892 Ave neighs/atom = 319.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872513277736, Press = -0.0129816372030812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11597.301 -11597.301 -11748.073 -11748.073 291.67862 291.67862 68427.138 68427.138 829.56075 829.56075 38000 -11594.354 -11594.354 -11746.748 -11746.748 294.81648 294.81648 68576.224 68576.224 -1219.0777 -1219.0777 Loop time of 65.1552 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.099 hours/ns, 15.348 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.442 | 64.442 | 64.442 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46149 | 0.46149 | 0.46149 | 0.0 | 0.71 Other | | 0.08329 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27731e+06 ave 1.27731e+06 max 1.27731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277312 Ave neighs/atom = 319.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878556071806, Press = -0.83418617496053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11594.354 -11594.354 -11746.748 -11746.748 294.81648 294.81648 68576.224 68576.224 -1219.0777 -1219.0777 39000 -11596.796 -11596.796 -11747.044 -11747.044 290.66491 290.66491 68460.239 68460.239 418.70682 418.70682 Loop time of 65.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.068 hours/ns, 15.374 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.337 | 64.337 | 64.337 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16827 | 0.16827 | 0.16827 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46358 | 0.46358 | 0.46358 | 0.0 | 0.71 Other | | 0.07732 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27649e+06 ave 1.27649e+06 max 1.27649e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276492 Ave neighs/atom = 319.123 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869691387742, Press = 1.21429912623952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11596.796 -11596.796 -11747.044 -11747.044 290.66491 290.66491 68460.239 68460.239 418.70682 418.70682 40000 -11598.039 -11598.039 -11745.805 -11745.805 285.86202 285.86202 68436.423 68436.423 777.7494 777.7494 Loop time of 70.1144 on 1 procs for 1000 steps with 4000 atoms Performance: 1.232 ns/day, 19.476 hours/ns, 14.262 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.451 | 69.451 | 69.451 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.5025 | 0.5025 | 0.5025 | 0.0 | 0.72 Other | | 0.0533 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27679e+06 ave 1.27679e+06 max 1.27679e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276790 Ave neighs/atom = 319.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804450334388, Press = -0.62193952168258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11598.039 -11598.039 -11745.805 -11745.805 285.86202 285.86202 68436.423 68436.423 777.7494 777.7494 41000 -11592.678 -11592.678 -11747.62 -11747.62 299.74548 299.74548 68563.556 68563.556 -1052.8678 -1052.8678 Loop time of 67.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.711 hours/ns, 14.846 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.644 | 66.644 | 66.644 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20874 | 0.20874 | 0.20874 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42209 | 0.42209 | 0.42209 | 0.0 | 0.63 Other | | 0.08343 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27696e+06 ave 1.27696e+06 max 1.27696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276962 Ave neighs/atom = 319.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789355369146, Press = -0.345275882975985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11592.678 -11592.678 -11747.62 -11747.62 299.74548 299.74548 68563.556 68563.556 -1052.8678 -1052.8678 42000 -11593.962 -11593.962 -11747.566 -11747.566 297.15749 297.15749 68439.706 68439.706 715.41826 715.41826 Loop time of 63.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.629 hours/ns, 15.757 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.811 | 62.811 | 62.811 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 0.67 Other | | 0.0632 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27639e+06 ave 1.27639e+06 max 1.27639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276392 Ave neighs/atom = 319.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.777050355165, Press = 0.356083459304265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11593.962 -11593.962 -11747.566 -11747.566 297.15749 297.15749 68439.706 68439.706 715.41826 715.41826 43000 -11596.212 -11596.212 -11744.389 -11744.389 286.65737 286.65737 68486.476 68486.476 141.41905 141.41905 Loop time of 59.7558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.599 hours/ns, 16.735 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.972 | 58.972 | 58.972 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24838 | 0.24838 | 0.24838 | 0.0 | 0.42 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.49223 | 0.49223 | 0.49223 | 0.0 | 0.82 Other | | 0.04313 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27722e+06 ave 1.27722e+06 max 1.27722e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277224 Ave neighs/atom = 319.306 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810498327014, Press = -0.869578084093842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11596.212 -11596.212 -11744.389 -11744.389 286.65737 286.65737 68486.476 68486.476 141.41905 141.41905 44000 -11589.247 -11589.247 -11743.09 -11743.09 297.61887 297.61887 68535.665 68535.665 -390.76567 -390.76567 Loop time of 53.306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.621 ns/day, 14.807 hours/ns, 18.760 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.764 | 52.764 | 52.764 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16813 | 0.16813 | 0.16813 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33045 | 0.33045 | 0.33045 | 0.0 | 0.62 Other | | 0.04313 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2772e+06 ave 1.2772e+06 max 1.2772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277200 Ave neighs/atom = 319.3 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855982413083, Press = 0.3810048183055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11589.247 -11589.247 -11743.09 -11743.09 297.61887 297.61887 68535.665 68535.665 -390.76567 -390.76567 45000 -11596.346 -11596.346 -11746.371 -11746.371 290.23184 290.23184 68461.4 68461.4 443.72753 443.72753 Loop time of 52.6589 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.627 hours/ns, 18.990 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.962 | 51.962 | 51.962 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49822 | 0.49822 | 0.49822 | 0.0 | 0.95 Other | | 0.04983 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276992 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.899885966372, Press = -0.207911952639789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11596.346 -11596.346 -11746.371 -11746.371 290.23184 290.23184 68461.4 68461.4 443.72753 443.72753 46000 -11592.727 -11592.727 -11744.233 -11744.233 293.09868 293.09868 68542.723 68542.723 -610.63127 -610.63127 Loop time of 49.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.125 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.879 | 48.879 | 48.879 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25711 | 0.25711 | 0.25711 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45116 | 0.45116 | 0.45116 | 0.0 | 0.91 Other | | 0.1033 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27713e+06 ave 1.27713e+06 max 1.27713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277126 Ave neighs/atom = 319.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914921285468, Press = -0.0952084680271291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11592.727 -11592.727 -11744.233 -11744.233 293.09868 293.09868 68542.723 68542.723 -610.63127 -610.63127 47000 -11598.173 -11598.173 -11747.287 -11747.287 288.47194 288.47194 68452.576 68452.576 499.96114 499.96114 Loop time of 49.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.780 hours/ns, 20.157 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.907 | 48.907 | 48.907 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16808 | 0.16808 | 0.16808 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.49134 | 0.49134 | 0.49134 | 0.0 | 0.99 Other | | 0.04336 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27664e+06 ave 1.27664e+06 max 1.27664e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276640 Ave neighs/atom = 319.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.907070916609, Press = 0.103763258354789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11598.173 -11598.173 -11747.287 -11747.287 288.47194 288.47194 68452.576 68452.576 499.96114 499.96114 48000 -11593.303 -11593.303 -11744.673 -11744.673 292.83467 292.83467 68476.003 68476.003 331.5162 331.5162 Loop time of 46.07 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.797 hours/ns, 21.706 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.576 | 45.576 | 45.576 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32153 | 0.32153 | 0.32153 | 0.0 | 0.70 Other | | 0.06393 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27723e+06 ave 1.27723e+06 max 1.27723e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277234 Ave neighs/atom = 319.308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887374320287, Press = -0.654949286783138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11593.303 -11593.303 -11744.673 -11744.673 292.83467 292.83467 68476.003 68476.003 331.5162 331.5162 49000 -11592.844 -11592.844 -11746.051 -11746.051 296.3893 296.3893 68609.204 68609.204 -1644.8699 -1644.8699 Loop time of 43.4639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.073 hours/ns, 23.008 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.982 | 42.982 | 42.982 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12761 | 0.12761 | 0.12761 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33137 | 0.33137 | 0.33137 | 0.0 | 0.76 Other | | 0.02298 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27708e+06 ave 1.27708e+06 max 1.27708e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277080 Ave neighs/atom = 319.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863348517528, Press = 0.635246242117297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11592.844 -11592.844 -11746.051 -11746.051 296.3893 296.3893 68609.204 68609.204 -1644.8699 -1644.8699 50000 -11593.79 -11593.79 -11744.455 -11744.455 291.47181 291.47181 68398.424 68398.424 1455.493 1455.493 Loop time of 43.6011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.111 hours/ns, 22.935 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.121 | 43.121 | 43.121 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28051 | 0.28051 | 0.28051 | 0.0 | 0.64 Other | | 0.07293 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27675e+06 ave 1.27675e+06 max 1.27675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276754 Ave neighs/atom = 319.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867048564979, Press = 0.18922088875458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11593.79 -11593.79 -11744.455 -11744.455 291.47181 291.47181 68398.424 68398.424 1455.493 1455.493 51000 -11597.879 -11597.879 -11746.818 -11746.818 288.13297 288.13297 68529.537 68529.537 -584.15903 -584.15903 Loop time of 49.0282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.619 hours/ns, 20.396 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.484 | 48.484 | 48.484 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33364 | 0.33364 | 0.33364 | 0.0 | 0.68 Other | | 0.103 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277448 Ave neighs/atom = 319.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863640568345, Press = -0.632958802040537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11597.879 -11597.879 -11746.818 -11746.818 288.13297 288.13297 68529.537 68529.537 -584.15903 -584.15903 52000 -11588.561 -11588.561 -11742.666 -11742.666 298.12704 298.12704 68485.66 68485.66 349.18504 349.18504 Loop time of 48.1044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.362 hours/ns, 20.788 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.462 | 47.462 | 47.462 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40099 | 0.40099 | 0.40099 | 0.0 | 0.83 Other | | 0.05373 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27716e+06 ave 1.27716e+06 max 1.27716e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277164 Ave neighs/atom = 319.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.904421713261, Press = 0.240306262738258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11588.561 -11588.561 -11742.666 -11742.666 298.12704 298.12704 68485.66 68485.66 349.18504 349.18504 53000 -11598.527 -11598.527 -11748.116 -11748.116 289.38884 289.38884 68455.24 68455.24 424.24724 424.24724 Loop time of 48.6166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.505 hours/ns, 20.569 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.942 | 47.942 | 47.942 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51319 | 0.51319 | 0.51319 | 0.0 | 1.06 Other | | 0.04311 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27699e+06 ave 1.27699e+06 max 1.27699e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276992 Ave neighs/atom = 319.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.915546191625, Press = -0.529166724254849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11598.527 -11598.527 -11748.116 -11748.116 289.38884 289.38884 68455.24 68455.24 424.24724 424.24724 54000 -11592.503 -11592.503 -11745.774 -11745.774 296.5126 296.5126 68588.106 68588.106 -1334.0427 -1334.0427 Loop time of 46.9334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.037 hours/ns, 21.307 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.335 | 46.335 | 46.335 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40803 | 0.40803 | 0.40803 | 0.0 | 0.87 Other | | 0.06299 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27728e+06 ave 1.27728e+06 max 1.27728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277280 Ave neighs/atom = 319.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916695563997, Press = -0.0911971441800148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11592.503 -11592.503 -11745.774 -11745.774 296.5126 296.5126 68588.106 68588.106 -1334.0427 -1334.0427 55000 -11596.94 -11596.94 -11754.607 -11754.607 305.01727 305.01727 68428.796 68428.796 560.46687 560.46687 Loop time of 46.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.030 hours/ns, 21.318 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.467 | 46.467 | 46.467 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27079 | 0.27079 | 0.27079 | 0.0 | 0.58 Other | | 0.04319 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27692e+06 ave 1.27692e+06 max 1.27692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276916 Ave neighs/atom = 319.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.916818111334, Press = 0.311955851537278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11596.94 -11596.94 -11754.607 -11754.607 305.01727 305.01727 68428.796 68428.796 560.46687 560.46687 56000 -11596.397 -11596.397 -11746.548 -11746.548 290.47586 290.47586 68489.979 68489.979 15.160024 15.160024 Loop time of 48.5731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.779 ns/day, 13.493 hours/ns, 20.588 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.921 | 47.921 | 47.921 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18837 | 0.18837 | 0.18837 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44097 | 0.44097 | 0.44097 | 0.0 | 0.91 Other | | 0.02318 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27779e+06 ave 1.27779e+06 max 1.27779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277794 Ave neighs/atom = 319.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942937699992, Press = -0.337859547271423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11596.397 -11596.397 -11746.548 -11746.548 290.47586 290.47586 68489.979 68489.979 15.160024 15.160024 57000 -11593.007 -11593.007 -11748.454 -11748.454 300.72203 300.72203 68528.684 68528.684 -555.27469 -555.27469 Loop time of 48.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.439 hours/ns, 20.669 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.743 | 47.743 | 47.743 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.31 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.42177 | 0.42177 | 0.42177 | 0.0 | 0.87 Other | | 0.06809 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277486 Ave neighs/atom = 319.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 68493.078653028 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0