# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.897539623081684*${_u_distance} variable latticeconst_converted equal 2.897539623081684*1 lattice bcc ${latticeconst_converted} lattice bcc 2.89753962308168 Lattice spacing in x,y,z = 2.89754 2.89754 2.89754 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.9754 28.9754 28.9754) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000298023 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cr__MO_483480726117_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 24326.9773405119 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*${_u_distance}) variable V0_metal equal 24326.9773405119/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 24326.9773405119*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 24326.9773405119 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.12262 ghost atom cutoff = 8.12262 binsize = 4.06131, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.12262 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7213.4077 -7213.4077 -7283.9872 -7283.9872 273.15 273.15 24326.977 24326.977 3098.9056 3098.9056 1000 -7142.848 -7142.848 -7213.1333 -7213.1333 272.0115 272.0115 24496.471 24496.471 1700.3432 1700.3432 Loop time of 5.94598 on 1 procs for 1000 steps with 2000 atoms Performance: 14.531 ns/day, 1.652 hours/ns, 168.181 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8264 | 5.8264 | 5.8264 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031159 | 0.031159 | 0.031159 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.07626 | 0.07626 | 0.07626 | 0.0 | 1.28 Other | | 0.01216 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7142.848 -7142.848 -7213.1333 -7213.1333 272.0115 272.0115 24496.471 24496.471 1700.3432 1700.3432 2000 -7140.4199 -7140.4199 -7212.4552 -7212.4552 278.78408 278.78408 24543.958 24543.958 -1697.5203 -1697.5203 Loop time of 8.49361 on 1 procs for 1000 steps with 2000 atoms Performance: 10.172 ns/day, 2.359 hours/ns, 117.736 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2562 | 8.2562 | 8.2562 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050791 | 0.050791 | 0.050791 | 0.0 | 0.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 1.83 Other | | 0.03135 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340100 ave 340100 max 340100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340100 Ave neighs/atom = 170.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7140.4199 -7140.4199 -7212.4552 -7212.4552 278.78408 278.78408 24543.958 24543.958 -1697.5203 -1697.5203 3000 -7144.3624 -7144.3624 -7213.434 -7213.434 267.31425 267.31425 24544.726 24544.726 -2037.5288 -2037.5288 Loop time of 8.46096 on 1 procs for 1000 steps with 2000 atoms Performance: 10.212 ns/day, 2.350 hours/ns, 118.190 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2232 | 8.2232 | 8.2232 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051054 | 0.051054 | 0.051054 | 0.0 | 0.60 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17538 | 0.17538 | 0.17538 | 0.0 | 2.07 Other | | 0.01134 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339622 ave 339622 max 339622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339622 Ave neighs/atom = 169.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7144.3624 -7144.3624 -7213.434 -7213.434 267.31425 267.31425 24544.726 24544.726 -2037.5288 -2037.5288 4000 -7139.5174 -7139.5174 -7211.5888 -7211.5888 278.92359 278.92359 24525.672 24525.672 -163.14001 -163.14001 Loop time of 6.99754 on 1 procs for 1000 steps with 2000 atoms Performance: 12.347 ns/day, 1.944 hours/ns, 142.907 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7783 | 6.7783 | 6.7783 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069972 | 0.069972 | 0.069972 | 0.0 | 1.00 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.13833 | 0.13833 | 0.13833 | 0.0 | 1.98 Other | | 0.01093 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339590 ave 339590 max 339590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339590 Ave neighs/atom = 169.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7139.5174 -7139.5174 -7211.5888 -7211.5888 278.92359 278.92359 24525.672 24525.672 -163.14001 -163.14001 5000 -7143.4545 -7143.4545 -7214.1995 -7214.1995 273.79057 273.79057 24502.878 24502.878 1110.3547 1110.3547 Loop time of 8.02877 on 1 procs for 1000 steps with 2000 atoms Performance: 10.761 ns/day, 2.230 hours/ns, 124.552 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8518 | 7.8518 | 7.8518 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030668 | 0.030668 | 0.030668 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13515 | 0.13515 | 0.13515 | 0.0 | 1.68 Other | | 0.01115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339664 ave 339664 max 339664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339664 Ave neighs/atom = 169.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.645107902521, Press = -159.19190338097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7143.4545 -7143.4545 -7214.1995 -7214.1995 273.79057 273.79057 24502.878 24502.878 1110.3547 1110.3547 6000 -7141.2078 -7141.2078 -7211.7932 -7211.7932 273.17305 273.17305 24520.703 24520.703 121.15376 121.15376 Loop time of 8.96648 on 1 procs for 1000 steps with 2000 atoms Performance: 9.636 ns/day, 2.491 hours/ns, 111.526 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7447 | 8.7447 | 8.7447 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070936 | 0.070936 | 0.070936 | 0.0 | 0.79 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13935 | 0.13935 | 0.13935 | 0.0 | 1.55 Other | | 0.01145 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339498 ave 339498 max 339498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339498 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.983366178369, Press = -70.311644903787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7141.2078 -7141.2078 -7211.7932 -7211.7932 273.17305 273.17305 24520.703 24520.703 121.15376 121.15376 7000 -7142.9473 -7142.9473 -7211.3381 -7211.3381 264.67945 264.67945 24571.061 24571.061 -3759.7024 -3759.7024 Loop time of 8.38251 on 1 procs for 1000 steps with 2000 atoms Performance: 10.307 ns/day, 2.328 hours/ns, 119.296 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1393 | 8.1393 | 8.1393 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051439 | 0.051439 | 0.051439 | 0.0 | 0.61 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18006 | 0.18006 | 0.18006 | 0.0 | 2.15 Other | | 0.01165 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339728 ave 339728 max 339728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339728 Ave neighs/atom = 169.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.472731882533, Press = -19.9454384486484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7142.9473 -7142.9473 -7211.3381 -7211.3381 264.67945 264.67945 24571.061 24571.061 -3759.7024 -3759.7024 8000 -7143.4385 -7143.4385 -7212.3459 -7212.3459 266.67862 266.67862 24543.896 24543.896 -1817.0009 -1817.0009 Loop time of 7.85151 on 1 procs for 1000 steps with 2000 atoms Performance: 11.004 ns/day, 2.181 hours/ns, 127.364 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.647 | 7.647 | 7.647 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072839 | 0.072839 | 0.072839 | 0.0 | 0.93 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12004 | 0.12004 | 0.12004 | 0.0 | 1.53 Other | | 0.01159 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339472 ave 339472 max 339472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339472 Ave neighs/atom = 169.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.960045894847, Press = 11.9035383085829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7143.4385 -7143.4385 -7212.3459 -7212.3459 266.67862 266.67862 24543.896 24543.896 -1817.0009 -1817.0009 9000 -7141.7308 -7141.7308 -7212.9642 -7212.9642 275.68064 275.68064 24508.83 24508.83 821.13572 821.13572 Loop time of 6.60146 on 1 procs for 1000 steps with 2000 atoms Performance: 13.088 ns/day, 1.834 hours/ns, 151.482 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3394 | 6.3394 | 6.3394 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071116 | 0.071116 | 0.071116 | 0.0 | 1.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17959 | 0.17959 | 0.17959 | 0.0 | 2.72 Other | | 0.01135 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339566 ave 339566 max 339566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339566 Ave neighs/atom = 169.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.35396661524, Press = 5.45373107355397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7141.7308 -7141.7308 -7212.9642 -7212.9642 275.68064 275.68064 24508.83 24508.83 821.13572 821.13572 10000 -7144.3303 -7144.3303 -7213.1309 -7213.1309 266.26566 266.26566 24491.265 24491.265 2064.2408 2064.2408 Loop time of 8.04428 on 1 procs for 1000 steps with 2000 atoms Performance: 10.741 ns/day, 2.235 hours/ns, 124.312 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8223 | 7.8223 | 7.8223 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071218 | 0.071218 | 0.071218 | 0.0 | 0.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13921 | 0.13921 | 0.13921 | 0.0 | 1.73 Other | | 0.0115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339470 ave 339470 max 339470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339470 Ave neighs/atom = 169.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.005000475942, Press = -3.58398200046061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7144.3303 -7144.3303 -7213.1309 -7213.1309 266.26566 266.26566 24491.265 24491.265 2064.2408 2064.2408 11000 -7139.1798 -7139.1798 -7212.1121 -7212.1121 282.2557 282.2557 24526.644 24526.644 -358.13636 -358.13636 Loop time of 8.22324 on 1 procs for 1000 steps with 2000 atoms Performance: 10.507 ns/day, 2.284 hours/ns, 121.607 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0995 | 8.0995 | 8.0995 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031307 | 0.031307 | 0.031307 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.98 Other | | 0.01155 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339698 ave 339698 max 339698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339698 Ave neighs/atom = 169.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.353631326071, Press = -11.6843841236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7139.1798 -7139.1798 -7212.1121 -7212.1121 282.2557 282.2557 24526.644 24526.644 -358.13636 -358.13636 12000 -7143.8045 -7143.8045 -7213.5383 -7213.5383 269.87683 269.87683 24557.973 24557.973 -3096.4285 -3096.4285 Loop time of 6.83283 on 1 procs for 1000 steps with 2000 atoms Performance: 12.645 ns/day, 1.898 hours/ns, 146.352 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7007 | 6.7007 | 6.7007 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041177 | 0.041177 | 0.041177 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.079467 | 0.079467 | 0.079467 | 0.0 | 1.16 Other | | 0.01144 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339638 ave 339638 max 339638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339638 Ave neighs/atom = 169.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.635481507432, Press = -7.66141678463753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7143.8045 -7143.8045 -7213.5383 -7213.5383 269.87683 269.87683 24557.973 24557.973 -3096.4285 -3096.4285 13000 -7139.5203 -7139.5203 -7212.2609 -7212.2609 281.51397 281.51397 24553.404 24553.404 -2404.0262 -2404.0262 Loop time of 8.05035 on 1 procs for 1000 steps with 2000 atoms Performance: 10.732 ns/day, 2.236 hours/ns, 124.218 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8879 | 7.8879 | 7.8879 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031192 | 0.031192 | 0.031192 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1199 | 0.1199 | 0.1199 | 0.0 | 1.49 Other | | 0.01134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339306 ave 339306 max 339306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339306 Ave neighs/atom = 169.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870172198956, Press = 3.1163329157719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7139.5203 -7139.5203 -7212.2609 -7212.2609 281.51397 281.51397 24553.404 24553.404 -2404.0262 -2404.0262 14000 -7142.219 -7142.219 -7214.2609 -7214.2609 278.80952 278.80952 24513.373 24513.373 289.48099 289.48099 Loop time of 7.58185 on 1 procs for 1000 steps with 2000 atoms Performance: 11.396 ns/day, 2.106 hours/ns, 131.894 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3726 | 7.3726 | 7.3726 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061803 | 0.061803 | 0.061803 | 0.0 | 0.82 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 1.80 Other | | 0.01101 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339334 ave 339334 max 339334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339334 Ave neighs/atom = 169.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035203357811, Press = 3.01357289425076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7142.219 -7142.219 -7214.2609 -7214.2609 278.80952 278.80952 24513.373 24513.373 289.48099 289.48099 15000 -7140.557 -7140.557 -7211.8196 -7211.8196 275.79337 275.79337 24506.066 24506.066 1203.3927 1203.3927 Loop time of 8.19556 on 1 procs for 1000 steps with 2000 atoms Performance: 10.542 ns/day, 2.277 hours/ns, 122.017 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0309 | 8.0309 | 8.0309 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031902 | 0.031902 | 0.031902 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12108 | 0.12108 | 0.12108 | 0.0 | 1.48 Other | | 0.01168 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339494 ave 339494 max 339494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339494 Ave neighs/atom = 169.747 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.006423458585, Press = -1.16657358589771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7140.557 -7140.557 -7211.8196 -7211.8196 275.79337 275.79337 24506.066 24506.066 1203.3927 1203.3927 16000 -7143.8461 -7143.8461 -7213.9586 -7213.9586 271.34265 271.34265 24512.704 24512.704 371.25893 371.25893 Loop time of 7.28729 on 1 procs for 1000 steps with 2000 atoms Performance: 11.856 ns/day, 2.024 hours/ns, 137.225 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1477 | 7.1477 | 7.1477 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030625 | 0.030625 | 0.030625 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.097721 | 0.097721 | 0.097721 | 0.0 | 1.34 Other | | 0.0112 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339632 ave 339632 max 339632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339632 Ave neighs/atom = 169.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.114481820208, Press = -2.78776860214319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7143.8461 -7143.8461 -7213.9586 -7213.9586 271.34265 271.34265 24512.704 24512.704 371.25893 371.25893 17000 -7140.7553 -7140.7553 -7212.3369 -7212.3369 277.02835 277.02835 24532.455 24532.455 -865.71306 -865.71306 Loop time of 8.05757 on 1 procs for 1000 steps with 2000 atoms Performance: 10.723 ns/day, 2.238 hours/ns, 124.107 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8359 | 7.8359 | 7.8359 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050858 | 0.050858 | 0.050858 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15935 | 0.15935 | 0.15935 | 0.0 | 1.98 Other | | 0.01141 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339498 ave 339498 max 339498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339498 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.148346721809, Press = -6.28502763080583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7140.7553 -7140.7553 -7212.3369 -7212.3369 277.02835 277.02835 24532.455 24532.455 -865.71306 -865.71306 18000 -7143.4282 -7143.4282 -7213.6918 -7213.6918 271.92727 271.92727 24567.642 24567.642 -3872.8381 -3872.8381 Loop time of 8.11971 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.255 hours/ns, 123.157 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9162 | 7.9162 | 7.9162 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031626 | 0.031626 | 0.031626 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 1.73 Other | | 0.03147 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339398 ave 339398 max 339398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339398 Ave neighs/atom = 169.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.193726531456, Press = -3.10277230550276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7143.4282 -7143.4282 -7213.6918 -7213.6918 271.92727 271.92727 24567.642 24567.642 -3872.8381 -3872.8381 19000 -7140.7821 -7140.7821 -7213.3707 -7213.3707 280.92553 280.92553 24536.133 24536.133 -1306.9358 -1306.9358 Loop time of 7.57801 on 1 procs for 1000 steps with 2000 atoms Performance: 11.401 ns/day, 2.105 hours/ns, 131.961 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4334 | 7.4334 | 7.4334 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031454 | 0.031454 | 0.031454 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10117 | 0.10117 | 0.10117 | 0.0 | 1.34 Other | | 0.01192 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339100 ave 339100 max 339100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339100 Ave neighs/atom = 169.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353234110171, Press = 2.76197222891374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7140.7821 -7140.7821 -7213.3707 -7213.3707 280.92553 280.92553 24536.133 24536.133 -1306.9358 -1306.9358 20000 -7144.5183 -7144.5183 -7212.4051 -7212.4051 262.72922 262.72922 24505.434 24505.434 1012.7172 1012.7172 Loop time of 7.04807 on 1 procs for 1000 steps with 2000 atoms Performance: 12.259 ns/day, 1.958 hours/ns, 141.883 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8078 | 6.8078 | 6.8078 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1108 | 0.1108 | 0.1108 | 0.0 | 1.57 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11814 | 0.11814 | 0.11814 | 0.0 | 1.68 Other | | 0.01134 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339316 ave 339316 max 339316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339316 Ave neighs/atom = 169.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.415556619872, Press = 1.88016405289703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7144.5183 -7144.5183 -7212.4051 -7212.4051 262.72922 262.72922 24505.434 24505.434 1012.7172 1012.7172 21000 -7141.9678 -7141.9678 -7212.272 -7212.272 272.08424 272.08424 24499.886 24499.886 1598.7398 1598.7398 Loop time of 6.67955 on 1 procs for 1000 steps with 2000 atoms Performance: 12.935 ns/day, 1.855 hours/ns, 149.711 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5587 | 6.5587 | 6.5587 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030708 | 0.030708 | 0.030708 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.07853 | 0.07853 | 0.07853 | 0.0 | 1.18 Other | | 0.01155 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339452 ave 339452 max 339452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339452 Ave neighs/atom = 169.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.391989320097, Press = -0.577578376012654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7141.9678 -7141.9678 -7212.272 -7212.272 272.08424 272.08424 24499.886 24499.886 1598.7398 1598.7398 22000 -7140.7343 -7140.7343 -7211.7454 -7211.7454 274.82037 274.82037 24521.145 24521.145 24.232866 24.232866 Loop time of 8.14425 on 1 procs for 1000 steps with 2000 atoms Performance: 10.609 ns/day, 2.262 hours/ns, 122.786 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9627 | 7.9627 | 7.9627 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03089 | 0.03089 | 0.03089 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13915 | 0.13915 | 0.13915 | 0.0 | 1.71 Other | | 0.01148 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339738 ave 339738 max 339738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339738 Ave neighs/atom = 169.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366244126459, Press = -0.854982015885637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7140.7343 -7140.7343 -7211.7454 -7211.7454 274.82037 274.82037 24521.145 24521.145 24.232866 24.232866 23000 -7145.2159 -7145.2159 -7214.6492 -7214.6492 268.71401 268.71401 24518.601 24518.601 -272.41757 -272.41757 Loop time of 7.59694 on 1 procs for 1000 steps with 2000 atoms Performance: 11.373 ns/day, 2.110 hours/ns, 131.632 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3553 | 7.3553 | 7.3553 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030892 | 0.030892 | 0.030892 | 0.0 | 0.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 2.10 Other | | 0.05148 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339656 ave 339656 max 339656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339656 Ave neighs/atom = 169.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.339338453908, Press = -0.626662574269065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7145.2159 -7145.2159 -7214.6492 -7214.6492 268.71401 268.71401 24518.601 24518.601 -272.41757 -272.41757 24000 -7143.2699 -7143.2699 -7214.0022 -7214.0022 273.74155 273.74155 24517.535 24517.535 -48.364893 -48.364893 Loop time of 8.38756 on 1 procs for 1000 steps with 2000 atoms Performance: 10.301 ns/day, 2.330 hours/ns, 119.224 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1049 | 8.1049 | 8.1049 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091312 | 0.091312 | 0.091312 | 0.0 | 1.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15981 | 0.15981 | 0.15981 | 0.0 | 1.91 Other | | 0.03156 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339510 ave 339510 max 339510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339510 Ave neighs/atom = 169.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352245796871, Press = -1.06010000869552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7143.2699 -7143.2699 -7214.0022 -7214.0022 273.74155 273.74155 24517.535 24517.535 -48.364893 -48.364893 25000 -7141.1037 -7141.1037 -7211.3685 -7211.3685 271.93228 271.93228 24528.884 24528.884 -507.33183 -507.33183 Loop time of 6.93496 on 1 procs for 1000 steps with 2000 atoms Performance: 12.459 ns/day, 1.926 hours/ns, 144.197 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7534 | 6.7534 | 6.7534 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11908 | 0.11908 | 0.11908 | 0.0 | 1.72 Other | | 0.03147 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339468 ave 339468 max 339468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339468 Ave neighs/atom = 169.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.265427019688, Press = -0.61119674505396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7141.1037 -7141.1037 -7211.3685 -7211.3685 271.93228 271.93228 24528.884 24528.884 -507.33183 -507.33183 26000 -7145.0841 -7145.0841 -7213.4422 -7213.4422 264.55292 264.55292 24505.641 24505.641 904.30158 904.30158 Loop time of 7.17283 on 1 procs for 1000 steps with 2000 atoms Performance: 12.045 ns/day, 1.992 hours/ns, 139.415 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9715 | 6.9715 | 6.9715 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031095 | 0.031095 | 0.031095 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15876 | 0.15876 | 0.15876 | 0.0 | 2.21 Other | | 0.01143 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339644 ave 339644 max 339644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339644 Ave neighs/atom = 169.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.157870124189, Press = 0.26965255557178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7145.0841 -7145.0841 -7213.4422 -7213.4422 264.55292 264.55292 24505.641 24505.641 904.30158 904.30158 27000 -7141.0491 -7141.0491 -7212.1842 -7212.1842 275.30023 275.30023 24500.49 24500.49 1601.0323 1601.0323 Loop time of 6.1846 on 1 procs for 1000 steps with 2000 atoms Performance: 13.970 ns/day, 1.718 hours/ns, 161.692 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0641 | 6.0641 | 6.0641 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 0.50 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.078096 | 0.078096 | 0.078096 | 0.0 | 1.26 Other | | 0.01117 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339538 ave 339538 max 339538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339538 Ave neighs/atom = 169.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.103086124206, Press = -0.287159869785572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7141.0491 -7141.0491 -7212.1842 -7212.1842 275.30023 275.30023 24500.49 24500.49 1601.0323 1601.0323 28000 -7139.0656 -7139.0656 -7211.4547 -7211.4547 280.15331 280.15331 24509.789 24509.789 1026.8231 1026.8231 Loop time of 7.28935 on 1 procs for 1000 steps with 2000 atoms Performance: 11.853 ns/day, 2.025 hours/ns, 137.186 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1264 | 7.1264 | 7.1264 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050755 | 0.050755 | 0.050755 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10071 | 0.10071 | 0.10071 | 0.0 | 1.38 Other | | 0.01142 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339626 ave 339626 max 339626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339626 Ave neighs/atom = 169.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.078979255447, Press = -2.84776632975164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7139.0656 -7139.0656 -7211.4547 -7211.4547 280.15331 280.15331 24509.789 24509.789 1026.8231 1026.8231 29000 -7142.6355 -7142.6355 -7212.6563 -7212.6563 270.98804 270.98804 24547.905 24547.905 -2116.504 -2116.504 Loop time of 7.21847 on 1 procs for 1000 steps with 2000 atoms Performance: 11.969 ns/day, 2.005 hours/ns, 138.533 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0345 | 7.0345 | 7.0345 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031145 | 0.031145 | 0.031145 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14126 | 0.14126 | 0.14126 | 0.0 | 1.96 Other | | 0.01155 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339466 ave 339466 max 339466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339466 Ave neighs/atom = 169.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.158624068971, Press = -3.38787495290836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7142.6355 -7142.6355 -7212.6563 -7212.6563 270.98804 270.98804 24547.905 24547.905 -2116.504 -2116.504 30000 -7137.7654 -7137.7654 -7210.9653 -7210.9653 283.29121 283.29121 24565.337 24565.337 -3124.8631 -3124.8631 Loop time of 6.93521 on 1 procs for 1000 steps with 2000 atoms Performance: 12.458 ns/day, 1.926 hours/ns, 144.192 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7331 | 6.7331 | 6.7331 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051232 | 0.051232 | 0.051232 | 0.0 | 0.74 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11954 | 0.11954 | 0.11954 | 0.0 | 1.72 Other | | 0.03136 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339390 ave 339390 max 339390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339390 Ave neighs/atom = 169.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.239671218029, Press = -0.32964430415652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7137.7654 -7137.7654 -7210.9653 -7210.9653 283.29121 283.29121 24565.337 24565.337 -3124.8631 -3124.8631 31000 -7141.8104 -7141.8104 -7213.7797 -7213.7797 278.52881 278.52881 24520.455 24520.455 -160.23852 -160.23852 Loop time of 6.85774 on 1 procs for 1000 steps with 2000 atoms Performance: 12.599 ns/day, 1.905 hours/ns, 145.821 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6771 | 6.6771 | 6.6771 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13827 | 0.13827 | 0.13827 | 0.0 | 2.02 Other | | 0.01131 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339332 ave 339332 max 339332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339332 Ave neighs/atom = 169.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.279576045328, Press = 0.390169513195382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7141.8104 -7141.8104 -7213.7797 -7213.7797 278.52881 278.52881 24520.455 24520.455 -160.23852 -160.23852 32000 -7143.4016 -7143.4016 -7213.0184 -7213.0184 269.42397 269.42397 24506.481 24506.481 990.3772 990.3772 Loop time of 7.33676 on 1 procs for 1000 steps with 2000 atoms Performance: 11.776 ns/day, 2.038 hours/ns, 136.300 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1466 | 7.1466 | 7.1466 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032844 | 0.032844 | 0.032844 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14562 | 0.14562 | 0.14562 | 0.0 | 1.98 Other | | 0.01163 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339528 ave 339528 max 339528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339528 Ave neighs/atom = 169.764 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.29200186729, Press = -0.494260231382872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7143.4016 -7143.4016 -7213.0184 -7213.0184 269.42397 269.42397 24506.481 24506.481 990.3772 990.3772 33000 -7137.9011 -7137.9011 -7210.9584 -7210.9584 282.73957 282.73957 24521.454 24521.454 252.27028 252.27028 Loop time of 7.1591 on 1 procs for 1000 steps with 2000 atoms Performance: 12.069 ns/day, 1.989 hours/ns, 139.682 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.906 | 6.906 | 6.906 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051448 | 0.051448 | 0.051448 | 0.0 | 0.72 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1802 | 0.1802 | 0.1802 | 0.0 | 2.52 Other | | 0.0214 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339748 ave 339748 max 339748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339748 Ave neighs/atom = 169.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369249795776, Press = -1.39898546157098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7137.9011 -7137.9011 -7210.9584 -7210.9584 282.73957 282.73957 24521.454 24521.454 252.27028 252.27028 34000 -7142.5882 -7142.5882 -7212.3454 -7212.3454 269.9676 269.9676 24538.524 24538.524 -1467.0611 -1467.0611 Loop time of 6.14709 on 1 procs for 1000 steps with 2000 atoms Performance: 14.055 ns/day, 1.708 hours/ns, 162.679 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9627 | 5.9627 | 5.9627 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070271 | 0.070271 | 0.070271 | 0.0 | 1.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10276 | 0.10276 | 0.10276 | 0.0 | 1.67 Other | | 0.01133 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339700 ave 339700 max 339700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339700 Ave neighs/atom = 169.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.397723506636, Press = -1.88347752835113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7142.5882 -7142.5882 -7212.3454 -7212.3454 269.9676 269.9676 24538.524 24538.524 -1467.0611 -1467.0611 35000 -7139.1142 -7139.1142 -7210.3126 -7210.3126 275.54503 275.54503 24554.736 24554.736 -2222.4638 -2222.4638 Loop time of 6.27535 on 1 procs for 1000 steps with 2000 atoms Performance: 13.768 ns/day, 1.743 hours/ns, 159.354 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0751 | 6.0751 | 6.0751 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 1.95 Other | | 0.04634 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339408 ave 339408 max 339408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339408 Ave neighs/atom = 169.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.44721123567, Press = 0.772817310585922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7139.1142 -7139.1142 -7210.3126 -7210.3126 275.54503 275.54503 24554.736 24554.736 -2222.4638 -2222.4638 36000 -7143.1015 -7143.1015 -7213.211 -7213.211 271.33073 271.33073 24496.825 24496.825 1744.2577 1744.2577 Loop time of 5.87044 on 1 procs for 1000 steps with 2000 atoms Performance: 14.718 ns/day, 1.631 hours/ns, 170.345 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6741 | 5.6741 | 5.6741 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 2.63 Other | | 0.0113 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339428 ave 339428 max 339428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339428 Ave neighs/atom = 169.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.448031610833, Press = 1.44891680760821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7143.1015 -7143.1015 -7213.211 -7213.211 271.33073 271.33073 24496.825 24496.825 1744.2577 1744.2577 37000 -7141.8781 -7141.8781 -7212.4118 -7212.4118 272.97261 272.97261 24492.663 24492.663 2147.3377 2147.3377 Loop time of 7.45889 on 1 procs for 1000 steps with 2000 atoms Performance: 11.583 ns/day, 2.072 hours/ns, 134.068 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.279 | 7.279 | 7.279 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050763 | 0.050763 | 0.050763 | 0.0 | 0.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 1.58 Other | | 0.0111 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339746 ave 339746 max 339746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339746 Ave neighs/atom = 169.873 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.445966803354, Press = -0.720049922452835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7141.8781 -7141.8781 -7212.4118 -7212.4118 272.97261 272.97261 24492.663 24492.663 2147.3377 2147.3377 38000 -7143.8602 -7143.8602 -7213.1604 -7213.1604 268.19903 268.19903 24518.27 24518.27 -60.474585 -60.474585 Loop time of 7.82519 on 1 procs for 1000 steps with 2000 atoms Performance: 11.041 ns/day, 2.174 hours/ns, 127.792 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5245 | 7.5245 | 7.5245 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050975 | 0.050975 | 0.050975 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23837 | 0.23837 | 0.23837 | 0.0 | 3.05 Other | | 0.01131 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339838 ave 339838 max 339838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339838 Ave neighs/atom = 169.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367271054843, Press = -1.14623453529754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7143.8602 -7143.8602 -7213.1604 -7213.1604 268.19903 268.19903 24518.27 24518.27 -60.474585 -60.474585 39000 -7139.4382 -7139.4382 -7212.3177 -7212.3177 282.05149 282.05149 24527.621 24527.621 -454.59643 -454.59643 Loop time of 7.14841 on 1 procs for 1000 steps with 2000 atoms Performance: 12.087 ns/day, 1.986 hours/ns, 139.891 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9538 | 6.9538 | 6.9538 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042017 | 0.042017 | 0.042017 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12087 | 0.12087 | 0.12087 | 0.0 | 1.69 Other | | 0.03171 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339402 ave 339402 max 339402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339402 Ave neighs/atom = 169.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.360502921129, Press = -0.57037632891244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7139.4382 -7139.4382 -7212.3177 -7212.3177 282.05149 282.05149 24527.621 24527.621 -454.59643 -454.59643 40000 -7143.6868 -7143.6868 -7213.8887 -7213.8887 271.68848 271.68848 24518.026 24518.026 -43.871754 -43.871754 Loop time of 7.52401 on 1 procs for 1000 steps with 2000 atoms Performance: 11.483 ns/day, 2.090 hours/ns, 132.908 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2815 | 7.2815 | 7.2815 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031296 | 0.031296 | 0.031296 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17965 | 0.17965 | 0.17965 | 0.0 | 2.39 Other | | 0.03153 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339606 ave 339606 max 339606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339606 Ave neighs/atom = 169.803 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377018795069, Press = -0.554853232058576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7143.6868 -7143.6868 -7213.8887 -7213.8887 271.68848 271.68848 24518.026 24518.026 -43.871754 -43.871754 41000 -7139.6268 -7139.6268 -7211.4429 -7211.4429 277.93583 277.93583 24517.797 24517.797 400.56361 400.56361 Loop time of 6.71705 on 1 procs for 1000 steps with 2000 atoms Performance: 12.863 ns/day, 1.866 hours/ns, 148.875 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5715 | 6.5715 | 6.5715 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10145 | 0.10145 | 0.10145 | 0.0 | 1.51 Other | | 0.01197 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339634 ave 339634 max 339634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339634 Ave neighs/atom = 169.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394860340768, Press = -0.253562001613143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7139.6268 -7139.6268 -7211.4429 -7211.4429 277.93583 277.93583 24517.797 24517.797 400.56361 400.56361 42000 -7142.3697 -7142.3697 -7212.5112 -7212.5112 271.45511 271.45511 24498.894 24498.894 1656.264 1656.264 Loop time of 7.5348 on 1 procs for 1000 steps with 2000 atoms Performance: 11.467 ns/day, 2.093 hours/ns, 132.718 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2712 | 7.2712 | 7.2712 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032352 | 0.032352 | 0.032352 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21964 | 0.21964 | 0.21964 | 0.0 | 2.92 Other | | 0.01155 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339854 ave 339854 max 339854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339854 Ave neighs/atom = 169.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355261508684, Press = 0.0108182272219783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7142.3697 -7142.3697 -7212.5112 -7212.5112 271.45511 271.45511 24498.894 24498.894 1656.264 1656.264 43000 -7140.5721 -7140.5721 -7212.1074 -7212.1074 276.8493 276.8493 24503.759 24503.759 1416.0755 1416.0755 Loop time of 7.04984 on 1 procs for 1000 steps with 2000 atoms Performance: 12.256 ns/day, 1.958 hours/ns, 141.847 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8495 | 6.8495 | 6.8495 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050759 | 0.050759 | 0.050759 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11829 | 0.11829 | 0.11829 | 0.0 | 1.68 Other | | 0.03121 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339646 ave 339646 max 339646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339646 Ave neighs/atom = 169.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.329833771612, Press = -1.894395131754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7140.5721 -7140.5721 -7212.1074 -7212.1074 276.8493 276.8493 24503.759 24503.759 1416.0755 1416.0755 44000 -7143.1251 -7143.1251 -7214.0089 -7214.0089 274.32752 274.32752 24539.574 24539.574 -1668.5917 -1668.5917 Loop time of 7.01731 on 1 procs for 1000 steps with 2000 atoms Performance: 12.312 ns/day, 1.949 hours/ns, 142.505 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8731 | 6.8731 | 6.8731 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031615 | 0.031615 | 0.031615 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10087 | 0.10087 | 0.10087 | 0.0 | 1.44 Other | | 0.01167 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339612 ave 339612 max 339612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339612 Ave neighs/atom = 169.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.306079792372, Press = -2.38771026654211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7143.1251 -7143.1251 -7214.0089 -7214.0089 274.32752 274.32752 24539.574 24539.574 -1668.5917 -1668.5917 45000 -7142.7091 -7142.7091 -7211.9674 -7211.9674 268.03682 268.03682 24563.257 24563.257 -3285.5697 -3285.5697 Loop time of 7.25991 on 1 procs for 1000 steps with 2000 atoms Performance: 11.901 ns/day, 2.017 hours/ns, 137.743 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0579 | 7.0579 | 7.0579 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031256 | 0.031256 | 0.031256 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15941 | 0.15941 | 0.15941 | 0.0 | 2.20 Other | | 0.0113 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339560 ave 339560 max 339560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339560 Ave neighs/atom = 169.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.266406509364, Press = -0.563743977137929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7142.7091 -7142.7091 -7211.9674 -7211.9674 268.03682 268.03682 24563.257 24563.257 -3285.5697 -3285.5697 46000 -7140.2132 -7140.2132 -7212.3833 -7212.3833 279.30586 279.30586 24531.16 24531.16 -690.14561 -690.14561 Loop time of 6.5346 on 1 procs for 1000 steps with 2000 atoms Performance: 13.222 ns/day, 1.815 hours/ns, 153.032 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.253 | 6.253 | 6.253 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050921 | 0.050921 | 0.050921 | 0.0 | 0.78 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19921 | 0.19921 | 0.19921 | 0.0 | 3.05 Other | | 0.03146 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339332 ave 339332 max 339332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339332 Ave neighs/atom = 169.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.21905515114, Press = 0.513585451596685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7140.2132 -7140.2132 -7212.3833 -7212.3833 279.30586 279.30586 24531.16 24531.16 -690.14561 -690.14561 47000 -7144.0549 -7144.0549 -7213.172 -7213.172 267.49032 267.49032 24503.73 24503.73 1150.7832 1150.7832 Loop time of 6.75872 on 1 procs for 1000 steps with 2000 atoms Performance: 12.783 ns/day, 1.877 hours/ns, 147.957 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5957 | 6.5957 | 6.5957 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051395 | 0.051395 | 0.051395 | 0.0 | 0.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1 | 0.1 | 0.1 | 0.0 | 1.48 Other | | 0.01162 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339632 ave 339632 max 339632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339632 Ave neighs/atom = 169.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.218975520342, Press = -0.28292075870995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7144.0549 -7144.0549 -7213.172 -7213.172 267.49032 267.49032 24503.73 24503.73 1150.7832 1150.7832 48000 -7139.4368 -7139.4368 -7210.7537 -7210.7537 276.00385 276.00385 24510.077 24510.077 1129.6074 1129.6074 Loop time of 6.62304 on 1 procs for 1000 steps with 2000 atoms Performance: 13.045 ns/day, 1.840 hours/ns, 150.988 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4613 | 6.4613 | 6.4613 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11932 | 0.11932 | 0.11932 | 0.0 | 1.80 Other | | 0.01138 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339734 ave 339734 max 339734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339734 Ave neighs/atom = 169.867 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.246655968423, Press = -0.999943205869519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7139.4368 -7139.4368 -7210.7537 -7210.7537 276.00385 276.00385 24510.077 24510.077 1129.6074 1129.6074 49000 -7140.6736 -7140.6736 -7212.373 -7212.373 277.484 277.484 24533.228 24533.228 -890.59507 -890.59507 Loop time of 6.32683 on 1 procs for 1000 steps with 2000 atoms Performance: 13.656 ns/day, 1.757 hours/ns, 158.057 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1831 | 6.1831 | 6.1831 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031397 | 0.031397 | 0.031397 | 0.0 | 0.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10087 | 0.10087 | 0.10087 | 0.0 | 1.59 Other | | 0.01144 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339778 ave 339778 max 339778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339778 Ave neighs/atom = 169.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.266723017403, Press = -1.49555015140465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7140.6736 -7140.6736 -7212.373 -7212.373 277.484 277.484 24533.228 24533.228 -890.59507 -890.59507 50000 -7142.9585 -7142.9585 -7212.6261 -7212.6261 269.62096 269.62096 24563.981 24563.981 -3399.6592 -3399.6592 Loop time of 5.42351 on 1 procs for 1000 steps with 2000 atoms Performance: 15.931 ns/day, 1.507 hours/ns, 184.382 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2994 | 5.2994 | 5.2994 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031283 | 0.031283 | 0.031283 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.080755 | 0.080755 | 0.080755 | 0.0 | 1.49 Other | | 0.01203 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339710 ave 339710 max 339710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339710 Ave neighs/atom = 169.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.308572671464, Press = -0.955125698901338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7142.9585 -7142.9585 -7212.6261 -7212.6261 269.62096 269.62096 24563.981 24563.981 -3399.6592 -3399.6592 51000 -7141.7041 -7141.7041 -7212.2175 -7212.2175 272.89431 272.89431 24536.02 24536.02 -1168.9313 -1168.9313 Loop time of 7.33829 on 1 procs for 1000 steps with 2000 atoms Performance: 11.774 ns/day, 2.038 hours/ns, 136.272 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1758 | 7.1758 | 7.1758 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051217 | 0.051217 | 0.051217 | 0.0 | 0.70 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.099695 | 0.099695 | 0.099695 | 0.0 | 1.36 Other | | 0.01152 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339442 ave 339442 max 339442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339442 Ave neighs/atom = 169.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.283783204944, Press = 0.965807519102367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7141.7041 -7141.7041 -7212.2175 -7212.2175 272.89431 272.89431 24536.02 24536.02 -1168.9313 -1168.9313 52000 -7142.1622 -7142.1622 -7211.2053 -7211.2053 267.20377 267.20377 24487.325 24487.325 2697.1805 2697.1805 Loop time of 6.28839 on 1 procs for 1000 steps with 2000 atoms Performance: 13.740 ns/day, 1.747 hours/ns, 159.023 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1259 | 6.1259 | 6.1259 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0312 | 0.0312 | 0.0312 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11982 | 0.11982 | 0.11982 | 0.0 | 1.91 Other | | 0.01148 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339784 ave 339784 max 339784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339784 Ave neighs/atom = 169.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 24520.3075543796 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0