# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324655771256*${_u_distance} variable latticeconst_converted equal 2.855324655771256*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532465577126 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000293016 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mendelev_2003_Fe__MO_546673549085_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1161097207 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*${_u_distance}) variable V0_metal equal 23279.1161097207/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1161097207*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1161097207 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8163.9551 -8163.9551 -8244.8702 -8244.8702 313.15 313.15 23279.116 23279.116 3712.568 3712.568 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.91616 908.91616 Loop time of 22.5062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.252 hours/ns, 44.432 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.941 | 21.941 | 21.941 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17069 | 0.17069 | 0.17069 | 0.0 | 0.76 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.29054 | 0.29054 | 0.29054 | 0.0 | 1.29 Other | | 0.1042 | | | 0.46 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.91616 908.91616 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54156 311.54156 23342.073 23342.073 2212.9414 2212.9414 Loop time of 23.3055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.908 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.659 | 22.659 | 22.659 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3075 | 0.3075 | 0.3075 | 0.0 | 1.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25616 | 0.25616 | 0.25616 | 0.0 | 1.10 Other | | 0.08246 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278902 ave 278902 max 278902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278902 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54156 311.54156 23342.073 23342.073 2212.9414 2212.9414 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.09191 -726.09191 Loop time of 22.8061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.335 hours/ns, 43.848 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.518 | 22.518 | 22.518 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13675 | 0.13675 | 0.13675 | 0.0 | 0.60 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.60 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278070 ave 278070 max 278070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278070 Ave neighs/atom = 139.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.09191 -726.09191 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87722 307.87722 23387.366 23387.366 -357.93758 -357.93758 Loop time of 23.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.737 ns/day, 6.423 hours/ns, 43.250 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.425 | 22.425 | 22.425 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51927 | 0.51927 | 0.51927 | 0.0 | 2.25 Other | | 0.06971 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277922 ave 277922 max 277922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277922 Ave neighs/atom = 138.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87722 307.87722 23387.366 23387.366 -357.93758 -357.93758 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58753 321.58753 23332.537 23332.537 2795.0282 2795.0282 Loop time of 23.321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.478 hours/ns, 42.880 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.81 | 22.81 | 22.81 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16772 | 0.16772 | 0.16772 | 0.0 | 0.72 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32948 | 0.32948 | 0.32948 | 0.0 | 1.41 Other | | 0.01431 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277662 ave 277662 max 277662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277662 Ave neighs/atom = 138.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.470039425333, Press = -840.524211534061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58753 321.58753 23332.537 23332.537 2795.0282 2795.0282 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59052 307.59052 23371.496 23371.496 60.613342 60.613342 Loop time of 21.2195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.072 ns/day, 5.894 hours/ns, 47.126 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.734 | 20.734 | 20.734 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087816 | 0.087816 | 0.087816 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31293 | 0.31293 | 0.31293 | 0.0 | 1.47 Other | | 0.08449 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277704 ave 277704 max 277704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277704 Ave neighs/atom = 138.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.223387119972, Press = -124.031974619175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59052 307.59052 23371.496 23371.496 60.613342 60.613342 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50357 305.50357 23379.438 23379.438 -895.73744 -895.73744 Loop time of 24.3868 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.774 hours/ns, 41.006 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.036 | 24.036 | 24.036 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11855 | 0.11855 | 0.11855 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18694 | 0.18694 | 0.18694 | 0.0 | 0.77 Other | | 0.04547 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278260 ave 278260 max 278260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278260 Ave neighs/atom = 139.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.390571200699, Press = -11.1010914027402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50357 305.50357 23379.438 23379.438 -895.73744 -895.73744 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69652 319.69652 23350.444 23350.444 1163.5949 1163.5949 Loop time of 23.5175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.522 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.255 | 23.255 | 23.255 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089829 | 0.089829 | 0.089829 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12883 | 0.12883 | 0.12883 | 0.0 | 0.55 Other | | 0.04412 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.712642783064, Press = -29.4190169931334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69652 319.69652 23350.444 23350.444 1163.5949 1163.5949 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58938 317.58938 23405.156 23405.156 -2024.2339 -2024.2339 Loop time of 24.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 3.598 ns/day, 6.671 hours/ns, 41.642 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.614 | 23.614 | 23.614 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1374 | 0.1374 | 0.1374 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24841 | 0.24841 | 0.24841 | 0.0 | 1.03 Other | | 0.01387 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278346 ave 278346 max 278346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278346 Ave neighs/atom = 139.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.888689108817, Press = -29.4276469782921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58938 317.58938 23405.156 23405.156 -2024.2339 -2024.2339 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.21681 313.21681 23388.878 23388.878 -894.77259 -894.77259 Loop time of 22.3415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.867 ns/day, 6.206 hours/ns, 44.760 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.75 Output | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.10 Modify | 0.17179 | 0.17179 | 0.17179 | 0.0 | 0.77 Other | | 0.03375 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.258273448488, Press = -4.03093684068879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.21681 313.21681 23388.878 23388.878 -894.77259 -894.77259 11000 -8078.8664 -8078.8664 -8159.1093 -8159.1093 310.54833 310.54833 23361.469 23361.469 892.54703 892.54703 Loop time of 21.5561 on 1 procs for 1000 steps with 2000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.391 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058242 | 0.058242 | 0.058242 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22247 | 0.22247 | 0.22247 | 0.0 | 1.03 Other | | 0.03502 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.580926870388, Press = -13.4758867766513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8664 -8078.8664 -8159.1093 -8159.1093 310.54833 310.54833 23361.469 23361.469 892.54703 892.54703 12000 -8075.6438 -8075.6438 -8158.5121 -8158.5121 320.70896 320.70896 23415.057 23415.057 -2441.028 -2441.028 Loop time of 21.9983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.111 hours/ns, 45.458 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.473 | 21.473 | 21.473 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09711 | 0.09711 | 0.09711 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33393 | 0.33393 | 0.33393 | 0.0 | 1.52 Other | | 0.09425 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696378022819, Press = -19.114986815677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6438 -8075.6438 -8158.5121 -8158.5121 320.70896 320.70896 23415.057 23415.057 -2441.028 -2441.028 13000 -8079.1964 -8079.1964 -8160.3836 -8160.3836 314.20268 314.20268 23403.5 23403.5 -2166.5184 -2166.5184 Loop time of 20.7417 on 1 procs for 1000 steps with 2000 atoms Performance: 4.166 ns/day, 5.762 hours/ns, 48.212 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.354 | 20.354 | 20.354 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056511 | 0.056511 | 0.056511 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27514 | 0.27514 | 0.27514 | 0.0 | 1.33 Other | | 0.0556 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276740 ave 276740 max 276740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276740 Ave neighs/atom = 138.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849979283718, Press = 4.18367584508564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1964 -8079.1964 -8160.3836 -8160.3836 314.20268 314.20268 23403.5 23403.5 -2166.5184 -2166.5184 14000 -8077.9 -8077.9 -8159.3976 -8159.3976 315.40427 315.40427 23360.828 23360.828 1041.7926 1041.7926 Loop time of 20.8587 on 1 procs for 1000 steps with 2000 atoms Performance: 4.142 ns/day, 5.794 hours/ns, 47.942 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.444 | 20.444 | 20.444 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097775 | 0.097775 | 0.097775 | 0.0 | 0.47 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.30235 | 0.30235 | 0.30235 | 0.0 | 1.45 Other | | 0.01415 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.689745702589, Press = -5.89832532298163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.9 -8077.9 -8159.3976 -8159.3976 315.40427 315.40427 23360.828 23360.828 1041.7926 1041.7926 15000 -8079.1416 -8079.1416 -8159.9294 -8159.9294 312.65708 312.65708 23382.183 23382.183 -612.36572 -612.36572 Loop time of 21.4601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.026 ns/day, 5.961 hours/ns, 46.598 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.027 | 21.027 | 21.027 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1168 | 0.1168 | 0.1168 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30206 | 0.30206 | 0.30206 | 0.0 | 1.41 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277812 ave 277812 max 277812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277812 Ave neighs/atom = 138.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.457571532386, Press = -6.75866349207022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8079.1416 -8079.1416 -8159.9294 -8159.9294 312.65708 312.65708 23382.183 23382.183 -612.36572 -612.36572 16000 -8074.178 -8074.178 -8157.9988 -8157.9988 324.39516 324.39516 23383.718 23383.718 -162.36318 -162.36318 Loop time of 20.2502 on 1 procs for 1000 steps with 2000 atoms Performance: 4.267 ns/day, 5.625 hours/ns, 49.382 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.805 | 19.805 | 19.805 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077419 | 0.077419 | 0.077419 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35319 | 0.35319 | 0.35319 | 0.0 | 1.74 Other | | 0.01412 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277510 ave 277510 max 277510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277510 Ave neighs/atom = 138.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.682342966103, Press = -0.496316795353624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8074.178 -8074.178 -8157.9988 -8157.9988 324.39516 324.39516 23383.718 23383.718 -162.36318 -162.36318 17000 -8078.5898 -8078.5898 -8158.8856 -8158.8856 310.75328 310.75328 23330.478 23330.478 3232.4017 3232.4017 Loop time of 19.0952 on 1 procs for 1000 steps with 2000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.369 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.774 | 18.774 | 18.774 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056441 | 0.056441 | 0.056441 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2511 | 0.2511 | 0.2511 | 0.0 | 1.32 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277658 ave 277658 max 277658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277658 Ave neighs/atom = 138.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.776727263669, Press = -1.9187613077669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8078.5898 -8078.5898 -8158.8856 -8158.8856 310.75328 310.75328 23330.478 23330.478 3232.4017 3232.4017 18000 -8078.5697 -8078.5697 -8158.8075 -8158.8075 310.52872 310.52872 23390.74 23390.74 -998.3553 -998.3553 Loop time of 18.8288 on 1 procs for 1000 steps with 2000 atoms Performance: 4.589 ns/day, 5.230 hours/ns, 53.110 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11798 | 0.11798 | 0.11798 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19402 | 0.19402 | 0.19402 | 0.0 | 1.03 Other | | 0.01429 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277968 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.874208768096, Press = -13.4124027056928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8078.5697 -8078.5697 -8158.8075 -8158.8075 310.52872 310.52872 23390.74 23390.74 -998.3553 -998.3553 19000 -8075.597 -8075.597 -8157.8426 -8157.8426 318.29915 318.29915 23391.268 23391.268 -789.82286 -789.82286 Loop time of 20.2812 on 1 procs for 1000 steps with 2000 atoms Performance: 4.260 ns/day, 5.634 hours/ns, 49.307 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.809 | 19.809 | 19.809 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18081 | 0.18081 | 0.18081 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23602 | 0.23602 | 0.23602 | 0.0 | 1.16 Other | | 0.05531 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.898932061021, Press = -2.80449273164578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8075.597 -8075.597 -8157.8426 -8157.8426 318.29915 318.29915 23391.268 23391.268 -789.82286 -789.82286 20000 -8079.1169 -8079.1169 -8158.8442 -8158.8442 308.55288 308.55288 23360.782 23360.782 920.28993 920.28993 Loop time of 19.9255 on 1 procs for 1000 steps with 2000 atoms Performance: 4.336 ns/day, 5.535 hours/ns, 50.187 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24015 | 0.24015 | 0.24015 | 0.0 | 1.21 Other | | 0.03597 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.957045505004, Press = -1.92949622967186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8079.1169 -8079.1169 -8158.8442 -8158.8442 308.55288 308.55288 23360.782 23360.782 920.28993 920.28993 21000 -8078.8139 -8078.8139 -8156.9932 -8156.9932 302.5623 302.5623 23362.778 23362.778 1200.5291 1200.5291 Loop time of 18.9654 on 1 procs for 1000 steps with 2000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.727 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.512 | 18.512 | 18.512 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11888 | 0.11888 | 0.11888 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29876 | 0.29876 | 0.29876 | 0.0 | 1.58 Other | | 0.0362 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277772 ave 277772 max 277772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277772 Ave neighs/atom = 138.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.162963789683, Press = -3.6530914791494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8078.8139 -8078.8139 -8156.9932 -8156.9932 302.5623 302.5623 23362.778 23362.778 1200.5291 1200.5291 22000 -8076.0567 -8076.0567 -8158.8167 -8158.8167 320.28976 320.28976 23384.152 23384.152 -593.76082 -593.76082 Loop time of 17.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 5.016 ns/day, 4.785 hours/ns, 58.055 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25309 | 0.25309 | 0.25309 | 0.0 | 1.47 Other | | 0.05401 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277990 ave 277990 max 277990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277990 Ave neighs/atom = 138.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.188946179232, Press = -6.4425839183648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8076.0567 -8076.0567 -8158.8167 -8158.8167 320.28976 320.28976 23384.152 23384.152 -593.76082 -593.76082 23000 -8081.1948 -8081.1948 -8160.3844 -8160.3844 306.472 306.472 23396.09 23396.09 -1498.8941 -1498.8941 Loop time of 17.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.789 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.955 | 16.955 | 16.955 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098207 | 0.098207 | 0.098207 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23681 | 0.23681 | 0.23681 | 0.0 | 1.37 Other | | 0.01424 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277576 ave 277576 max 277576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277576 Ave neighs/atom = 138.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.086511120502, Press = -2.05488765333241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8081.1948 -8081.1948 -8160.3844 -8160.3844 306.472 306.472 23396.09 23396.09 -1498.8941 -1498.8941 24000 -8076.5312 -8076.5312 -8159.9267 -8159.9267 322.74932 322.74932 23349.375 23349.375 1918.6554 1918.6554 Loop time of 18.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 4.781 ns/day, 5.020 hours/ns, 55.339 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.33 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.30434 | 0.30434 | 0.30434 | 0.0 | 1.68 Other | | 0.01495 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277372 ave 277372 max 277372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277372 Ave neighs/atom = 138.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.030641195072, Press = -0.752001855109083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8076.5312 -8076.5312 -8159.9267 -8159.9267 322.74932 322.74932 23349.375 23349.375 1918.6554 1918.6554 25000 -8078.3754 -8078.3754 -8156.8776 -8156.8776 303.81166 303.81166 23359.084 23359.084 955.30112 955.30112 Loop time of 16.5432 on 1 procs for 1000 steps with 2000 atoms Performance: 5.223 ns/day, 4.595 hours/ns, 60.448 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.216 | 16.216 | 16.216 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.71 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19405 | 0.19405 | 0.19405 | 0.0 | 1.17 Other | | 0.01447 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277820 ave 277820 max 277820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277820 Ave neighs/atom = 138.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.017398702249, Press = -5.9577380335301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8078.3754 -8078.3754 -8156.8776 -8156.8776 303.81166 303.81166 23359.084 23359.084 955.30112 955.30112 26000 -8075.5603 -8075.5603 -8158.2083 -8158.2083 319.85643 319.85643 23439.798 23439.798 -3999.6104 -3999.6104 Loop time of 17.8007 on 1 procs for 1000 steps with 2000 atoms Performance: 4.854 ns/day, 4.945 hours/ns, 56.178 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.276 | 17.276 | 17.276 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10661 | 0.10661 | 0.10661 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3631 | 0.3631 | 0.3631 | 0.0 | 2.04 Other | | 0.0552 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278224 ave 278224 max 278224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278224 Ave neighs/atom = 139.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.026967552794, Press = -3.25280538969504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8075.5603 -8075.5603 -8158.2083 -8158.2083 319.85643 319.85643 23439.798 23439.798 -3999.6104 -3999.6104 27000 -8078.93 -8078.93 -8159.2653 -8159.2653 310.90591 310.90591 23353.588 23353.588 1647.1999 1647.1999 Loop time of 19.2983 on 1 procs for 1000 steps with 2000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.818 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056463 | 0.056463 | 0.056463 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24272 | 0.24272 | 0.24272 | 0.0 | 1.26 Other | | 0.03371 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276700 ave 276700 max 276700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276700 Ave neighs/atom = 138.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.020817322285, Press = -0.390241269046845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8078.93 -8078.93 -8159.2653 -8159.2653 310.90591 310.90591 23353.588 23353.588 1647.1999 1647.1999 28000 -8079.6568 -8079.6568 -8159.8894 -8159.8894 310.50838 310.50838 23364.005 23364.005 638.38975 638.38975 Loop time of 20.4476 on 1 procs for 1000 steps with 2000 atoms Performance: 4.225 ns/day, 5.680 hours/ns, 48.906 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.937 | 19.937 | 19.937 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062096 | 0.062096 | 0.062096 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3644 | 0.3644 | 0.3644 | 0.0 | 1.78 Other | | 0.08422 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277636 ave 277636 max 277636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277636 Ave neighs/atom = 138.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.10564004268, Press = -2.22355820072394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8079.6568 -8079.6568 -8159.8894 -8159.8894 310.50838 310.50838 23364.005 23364.005 638.38975 638.38975 29000 -8074.3305 -8074.3305 -8154.3715 -8154.3715 309.76695 309.76695 23367.85 23367.85 794.35314 794.35314 Loop time of 20.02 on 1 procs for 1000 steps with 2000 atoms Performance: 4.316 ns/day, 5.561 hours/ns, 49.950 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.536 | 19.536 | 19.536 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3031 | 0.3031 | 0.3031 | 0.0 | 1.51 Other | | 0.05402 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.199001990976, Press = -1.82182981037917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8074.3305 -8074.3305 -8154.3715 -8154.3715 309.76695 309.76695 23367.85 23367.85 794.35314 794.35314 30000 -8079.3203 -8079.3203 -8159.8776 -8159.8776 311.76523 311.76523 23378.968 23378.968 -185.29177 -185.29177 Loop time of 19.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.039 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.24 | 19.24 | 19.24 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.98 Other | | 0.03398 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278140 ave 278140 max 278140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278140 Ave neighs/atom = 139.07 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.277496552288, Press = -3.52338526134674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8079.3203 -8079.3203 -8159.8776 -8159.8776 311.76523 311.76523 23378.968 23378.968 -185.29177 -185.29177 31000 -8076.4375 -8076.4375 -8159.8214 -8159.8214 322.70454 322.70454 23395.372 23395.372 -1081.2693 -1081.2693 Loop time of 18.5896 on 1 procs for 1000 steps with 2000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.794 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056138 | 0.056138 | 0.056138 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25213 | 0.25213 | 0.25213 | 0.0 | 1.36 Other | | 0.0536 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277510 ave 277510 max 277510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277510 Ave neighs/atom = 138.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.331160698196, Press = -0.878384549390842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8076.4375 -8076.4375 -8159.8214 -8159.8214 322.70454 322.70454 23395.372 23395.372 -1081.2693 -1081.2693 32000 -8078.0917 -8078.0917 -8160.0655 -8160.0655 317.2471 317.2471 23351.407 23351.407 1888.6843 1888.6843 Loop time of 18.574 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.839 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17897 | 0.17897 | 0.17897 | 0.0 | 0.96 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.2327 | 0.2327 | 0.2327 | 0.0 | 1.25 Other | | 0.05379 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277348 ave 277348 max 277348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277348 Ave neighs/atom = 138.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414441044417, Press = -2.83995146614249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8078.0917 -8078.0917 -8160.0655 -8160.0655 317.2471 317.2471 23351.407 23351.407 1888.6843 1888.6843 33000 -8076.1749 -8076.1749 -8157.5288 -8157.5288 314.848 314.848 23414.063 23414.063 -2261.7171 -2261.7171 Loop time of 19.0997 on 1 procs for 1000 steps with 2000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.357 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.557 | 18.557 | 18.557 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19658 | 0.19658 | 0.19658 | 0.0 | 1.03 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.33271 | 0.33271 | 0.33271 | 0.0 | 1.74 Other | | 0.01365 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277866 ave 277866 max 277866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277866 Ave neighs/atom = 138.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428605086596, Press = -3.63038695104295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8076.1749 -8076.1749 -8157.5288 -8157.5288 314.848 314.848 23414.063 23414.063 -2261.7171 -2261.7171 34000 -8079.9094 -8079.9094 -8161.5995 -8161.5995 316.14929 316.14929 23381.695 23381.695 -771.27741 -771.27741 Loop time of 19.0524 on 1 procs for 1000 steps with 2000 atoms Performance: 4.535 ns/day, 5.292 hours/ns, 52.487 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076713 | 0.076713 | 0.076713 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29188 | 0.29188 | 0.29188 | 0.0 | 1.53 Other | | 0.03349 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277458 ave 277458 max 277458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277458 Ave neighs/atom = 138.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.519282237407, Press = 1.19414337893395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8079.9094 -8079.9094 -8161.5995 -8161.5995 316.14929 316.14929 23381.695 23381.695 -771.27741 -771.27741 35000 -8076.4448 -8076.4448 -8158.8658 -8158.8658 318.97775 318.97775 23319.745 23319.745 4051.2957 4051.2957 Loop time of 18.4089 on 1 procs for 1000 steps with 2000 atoms Performance: 4.693 ns/day, 5.114 hours/ns, 54.321 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.129 | 18.129 | 18.129 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23141 | 0.23141 | 0.23141 | 0.0 | 1.26 Other | | 0.01345 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5424 ave 5424 max 5424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277394 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.533823897474, Press = -2.15090227622809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8076.4448 -8076.4448 -8158.8658 -8158.8658 318.97775 318.97775 23319.745 23319.745 4051.2957 4051.2957 36000 -8080.0505 -8080.0505 -8159.4629 -8159.4629 307.33397 307.33397 23402.245 23402.245 -1754.7978 -1754.7978 Loop time of 18.6859 on 1 procs for 1000 steps with 2000 atoms Performance: 4.624 ns/day, 5.191 hours/ns, 53.516 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26639 | 0.26639 | 0.26639 | 0.0 | 1.43 Other | | 0.03354 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278396 ave 278396 max 278396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278396 Ave neighs/atom = 139.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.438793400478, Press = -3.20522879063319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8080.0505 -8080.0505 -8159.4629 -8159.4629 307.33397 307.33397 23402.245 23402.245 -1754.7978 -1754.7978 37000 -8078.3093 -8078.3093 -8160.23 -8160.23 317.04187 317.04187 23394.472 23394.472 -1374.8392 -1374.8392 Loop time of 18.6022 on 1 procs for 1000 steps with 2000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.757 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.998 | 17.998 | 17.998 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097861 | 0.097861 | 0.097861 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.41233 | 0.41233 | 0.41233 | 0.0 | 2.22 Other | | 0.09369 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277214 ave 277214 max 277214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277214 Ave neighs/atom = 138.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.380130728114, Press = -0.660429225263086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8078.3093 -8078.3093 -8160.23 -8160.23 317.04187 317.04187 23394.472 23394.472 -1374.8392 -1374.8392 38000 -8077.5914 -8077.5914 -8160.6034 -8160.6034 321.265 321.265 23354.343 23354.343 1331.6879 1331.6879 Loop time of 16.9478 on 1 procs for 1000 steps with 2000 atoms Performance: 5.098 ns/day, 4.708 hours/ns, 59.005 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.503 | 16.503 | 16.503 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076445 | 0.076445 | 0.076445 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31457 | 0.31457 | 0.31457 | 0.0 | 1.86 Other | | 0.05357 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277382 ave 277382 max 277382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277382 Ave neighs/atom = 138.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.330874480314, Press = -0.938132616842561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8077.5914 -8077.5914 -8160.6034 -8160.6034 321.265 321.265 23354.343 23354.343 1331.6879 1331.6879 39000 -8078.5695 -8078.5695 -8159.4063 -8159.4063 312.84674 312.84674 23357.857 23357.857 1405.2467 1405.2467 Loop time of 18.4046 on 1 procs for 1000 steps with 2000 atoms Performance: 4.694 ns/day, 5.112 hours/ns, 54.334 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.901 | 17.901 | 17.901 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 0.64 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33297 | 0.33297 | 0.33297 | 0.0 | 1.81 Other | | 0.05388 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277892 ave 277892 max 277892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277892 Ave neighs/atom = 138.946 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.328910059807, Press = -2.99224644822295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8078.5695 -8078.5695 -8159.4063 -8159.4063 312.84674 312.84674 23357.857 23357.857 1405.2467 1405.2467 40000 -8074.4686 -8074.4686 -8157.8091 -8157.8091 322.53619 322.53619 23409.36 23409.36 -1901.893 -1901.893 Loop time of 18.7276 on 1 procs for 1000 steps with 2000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.397 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36315 | 0.36315 | 0.36315 | 0.0 | 1.94 Other | | 0.05386 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277816 ave 277816 max 277816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277816 Ave neighs/atom = 138.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.363422572922, Press = -2.79149396751374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8074.4686 -8074.4686 -8157.8091 -8157.8091 322.53619 322.53619 23409.36 23409.36 -1901.893 -1901.893 41000 -8079.2768 -8079.2768 -8160.5928 -8160.5928 314.70142 314.70142 23385.849 23385.849 -711.26258 -711.26258 Loop time of 17.9391 on 1 procs for 1000 steps with 2000 atoms Performance: 4.816 ns/day, 4.983 hours/ns, 55.744 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.566 | 17.566 | 17.566 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11679 | 0.11679 | 0.11679 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22191 | 0.22191 | 0.22191 | 0.0 | 1.24 Other | | 0.03406 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277534 ave 277534 max 277534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277534 Ave neighs/atom = 138.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.382806086905, Press = 1.60350903646971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8079.2768 -8079.2768 -8160.5928 -8160.5928 314.70142 314.70142 23385.849 23385.849 -711.26258 -711.26258 42000 -8078.2375 -8078.2375 -8158.2187 -8158.2187 309.53567 309.53567 23341.016 23341.016 2733.3403 2733.3403 Loop time of 16.1587 on 1 procs for 1000 steps with 2000 atoms Performance: 5.347 ns/day, 4.489 hours/ns, 61.886 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.639 | 15.639 | 15.639 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38014 | 0.38014 | 0.38014 | 0.0 | 2.35 Other | | 0.01374 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277234 ave 277234 max 277234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277234 Ave neighs/atom = 138.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.34697238051, Press = -1.93157079378447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8078.2375 -8078.2375 -8158.2187 -8158.2187 309.53567 309.53567 23341.016 23341.016 2733.3403 2733.3403 43000 -8078.2272 -8078.2272 -8159.5262 -8159.5262 314.63552 314.63552 23392.812 23392.812 -825.23283 -825.23283 Loop time of 16.2246 on 1 procs for 1000 steps with 2000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.635 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.923 | 15.923 | 15.923 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086359 | 0.086359 | 0.086359 | 0.0 | 0.53 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 1.25 Other | | 0.01356 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.299648969961, Press = -1.79728071643118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8078.2272 -8078.2272 -8159.5262 -8159.5262 314.63552 314.63552 23392.812 23392.812 -825.23283 -825.23283 44000 -8080.9628 -8080.9628 -8161.308 -8161.308 310.94409 310.94409 23378.252 23378.252 -320.2565 -320.2565 Loop time of 18.0807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.779 ns/day, 5.022 hours/ns, 55.308 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.613 | 17.613 | 17.613 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057719 | 0.057719 | 0.057719 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3346 | 0.3346 | 0.3346 | 0.0 | 1.85 Other | | 0.07524 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277424 ave 277424 max 277424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277424 Ave neighs/atom = 138.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.278034099807, Press = -0.752106610044525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8080.9628 -8080.9628 -8161.308 -8161.308 310.94409 310.94409 23378.252 23378.252 -320.2565 -320.2565 45000 -8079.5569 -8079.5569 -8160.3528 -8160.3528 312.68816 312.68816 23354.707 23354.707 1348.0097 1348.0097 Loop time of 17.7176 on 1 procs for 1000 steps with 2000 atoms Performance: 4.877 ns/day, 4.922 hours/ns, 56.441 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.183 | 17.183 | 17.183 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057946 | 0.057946 | 0.057946 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.33242 | 0.33242 | 0.33242 | 0.0 | 1.88 Other | | 0.1442 | | | 0.81 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277528 ave 277528 max 277528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277528 Ave neighs/atom = 138.764 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.212978097114, Press = -1.64720864630066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8079.5569 -8079.5569 -8160.3528 -8160.3528 312.68816 312.68816 23354.707 23354.707 1348.0097 1348.0097 46000 -8074.5271 -8074.5271 -8157.2522 -8157.2522 320.15476 320.15476 23402.649 23402.649 -1337.8024 -1337.8024 Loop time of 17.178 on 1 procs for 1000 steps with 2000 atoms Performance: 5.030 ns/day, 4.772 hours/ns, 58.214 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057646 | 0.057646 | 0.057646 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40767 | 0.40767 | 0.40767 | 0.0 | 2.37 Other | | 0.0339 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277898 ave 277898 max 277898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277898 Ave neighs/atom = 138.949 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261939813837, Press = -1.97590959512393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8074.5271 -8074.5271 -8157.2522 -8157.2522 320.15476 320.15476 23402.649 23402.649 -1337.8024 -1337.8024 47000 -8077.2363 -8077.2363 -8158.9602 -8158.9602 316.27991 316.27991 23376.032 23376.032 -78.751661 -78.751661 Loop time of 16.4531 on 1 procs for 1000 steps with 2000 atoms Performance: 5.251 ns/day, 4.570 hours/ns, 60.779 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.988 | 15.988 | 15.988 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13622 | 0.13622 | 0.13622 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 1.79 Other | | 0.03363 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277334 ave 277334 max 277334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277334 Ave neighs/atom = 138.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23376.9789962238 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0