# 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 ${latticeconst_converted} lattice bcc 2.85532465577126 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000350237 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_MendelevHanSrolovitz_2003_Fe__MO_856295952425_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 3712.5681 3712.5681 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.91615 908.91615 Loop time of 14.9745 on 1 procs for 1000 steps with 2000 atoms Performance: 5.770 ns/day, 4.160 hours/ns, 66.780 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.739 | 14.739 | 14.739 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076819 | 0.076819 | 0.076819 | 0.0 | 0.51 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.84 Other | | 0.03304 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8077.9134 -8077.9134 -8153.1836 -8153.1836 291.3035 291.3035 23361.498 23361.498 908.91615 908.91615 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54156 311.54156 23342.073 23342.073 2212.9416 2212.9416 Loop time of 16.5043 on 1 procs for 1000 steps with 2000 atoms Performance: 5.235 ns/day, 4.585 hours/ns, 60.590 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.252 | 16.252 | 16.252 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074704 | 0.074704 | 0.074704 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16469 | 0.16469 | 0.16469 | 0.0 | 1.00 Other | | 0.01314 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278902 ave 278902 max 278902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278902 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8078.0655 -8078.0655 -8158.5651 -8158.5651 311.54156 311.54156 23342.073 23342.073 2212.9416 2212.9416 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.09167 -726.09167 Loop time of 16.097 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.471 hours/ns, 62.123 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.885 | 15.885 | 15.885 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034472 | 0.034472 | 0.034472 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16372 | 0.16372 | 0.16372 | 0.0 | 1.02 Other | | 0.01332 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278070 ave 278070 max 278070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278070 Ave neighs/atom = 139.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8078.6504 -8078.6504 -8155.7099 -8155.7099 298.22818 298.22818 23385.329 23385.329 -726.09167 -726.09167 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87722 307.87722 23387.366 23387.366 -357.93765 -357.93765 Loop time of 16.5325 on 1 procs for 1000 steps with 2000 atoms Performance: 5.226 ns/day, 4.592 hours/ns, 60.487 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094249 | 0.094249 | 0.094249 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20464 | 0.20464 | 0.20464 | 0.0 | 1.24 Other | | 0.05282 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277922 ave 277922 max 277922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277922 Ave neighs/atom = 138.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8077.4321 -8077.4321 -8156.9848 -8156.9848 307.87722 307.87722 23387.366 23387.366 -357.93765 -357.93765 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58753 321.58753 23332.537 23332.537 2795.0279 2795.0279 Loop time of 17.0141 on 1 procs for 1000 steps with 2000 atoms Performance: 5.078 ns/day, 4.726 hours/ns, 58.775 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.804 | 16.804 | 16.804 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053678 | 0.053678 | 0.053678 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14332 | 0.14332 | 0.14332 | 0.0 | 0.84 Other | | 0.01255 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277662 ave 277662 max 277662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277662 Ave neighs/atom = 138.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.47003990556, Press = -840.524123180702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8079.0946 -8079.0946 -8162.1899 -8162.1899 321.58753 321.58753 23332.537 23332.537 2795.0279 2795.0279 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59052 307.59052 23371.496 23371.496 60.613306 60.613306 Loop time of 18.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 4.577 ns/day, 5.244 hours/ns, 52.971 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.471 | 18.471 | 18.471 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26013 | 0.26013 | 0.26013 | 0.0 | 1.38 Other | | 0.0328 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277704 ave 277704 max 277704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277704 Ave neighs/atom = 138.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.223387114374, Press = -124.031968451099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8076.9112 -8076.9112 -8156.3899 -8156.3899 307.59052 307.59052 23371.496 23371.496 60.613306 60.613306 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50357 305.50357 23379.438 23379.438 -895.73708 -895.73708 Loop time of 16.7105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.170 ns/day, 4.642 hours/ns, 59.843 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.537 | 16.537 | 16.537 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.64 Other | | 0.03276 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278260 ave 278260 max 278260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278260 Ave neighs/atom = 139.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.390571382817, Press = -11.1010881295584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50357 305.50357 23379.438 23379.438 -895.73708 -895.73708 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69652 319.69652 23350.444 23350.444 1163.5955 1163.5955 Loop time of 18.4715 on 1 procs for 1000 steps with 2000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.137 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055233 | 0.055233 | 0.055233 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23013 | 0.23013 | 0.23013 | 0.0 | 1.25 Other | | 0.04176 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.712642513397, Press = -29.4190144957762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69652 319.69652 23350.444 23350.444 1163.5955 1163.5955 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58937 317.58937 23405.156 23405.156 -2024.2351 -2024.2351 Loop time of 18.4517 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.196 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.80 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.59 Other | | 0.0324 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278346 ave 278346 max 278346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278346 Ave neighs/atom = 139.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.888688175432, Press = -29.427649179028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58937 317.58937 23405.156 23405.156 -2024.2351 -2024.2351 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.2168 313.2168 23388.878 23388.878 -894.77392 -894.77392 Loop time of 18.1953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.748 ns/day, 5.054 hours/ns, 54.959 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.827 | 17.827 | 17.827 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22685 | 0.22685 | 0.22685 | 0.0 | 1.25 Other | | 0.05346 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.258272369723, Press = -4.03092902815789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.2168 313.2168 23388.878 23388.878 -894.77392 -894.77392 11000 -8078.8664 -8078.8664 -8159.1093 -8159.1093 310.54832 310.54832 23361.469 23361.469 892.55063 892.55063 Loop time of 16.6042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.226 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.379 | 16.379 | 16.379 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054587 | 0.054587 | 0.054587 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.95 Other | | 0.0136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.58092485825, Press = -13.4758673946882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8664 -8078.8664 -8159.1093 -8159.1093 310.54832 310.54832 23361.469 23361.469 892.55063 892.55063 12000 -8075.6439 -8075.6439 -8158.5122 -8158.5122 320.70863 320.70863 23415.057 23415.057 -2441.0219 -2441.0219 Loop time of 16.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.913 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.082 | 16.082 | 16.082 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054219 | 0.054219 | 0.054219 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 1.51 Other | | 0.03279 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.696371300571, Press = -19.115027376553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6439 -8075.6439 -8158.5122 -8158.5122 320.70863 320.70863 23415.057 23415.057 -2441.0219 -2441.0219 13000 -8079.1962 -8079.1962 -8160.3834 -8160.3834 314.20309 314.20309 23403.5 23403.5 -2166.5337 -2166.5337 Loop time of 16.3161 on 1 procs for 1000 steps with 2000 atoms Performance: 5.295 ns/day, 4.532 hours/ns, 61.289 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.023 | 16.023 | 16.023 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074418 | 0.074418 | 0.074418 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.90 Other | | 0.07288 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276740 ave 276740 max 276740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276740 Ave neighs/atom = 138.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.849979947045, Press = 4.18362291601268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1962 -8079.1962 -8160.3834 -8160.3834 314.20309 314.20309 23403.5 23403.5 -2166.5337 -2166.5337 14000 -8077.8991 -8077.8991 -8159.3971 -8159.3971 315.40582 315.40582 23360.83 23360.83 1041.7557 1041.7557 Loop time of 16.2905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.304 ns/day, 4.525 hours/ns, 61.386 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.036 | 16.036 | 16.036 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094204 | 0.094204 | 0.094204 | 0.0 | 0.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.91 Other | | 0.01279 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.689703462954, Press = -5.89832787816728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.8991 -8077.8991 -8159.3971 -8159.3971 315.40582 315.40582 23360.83 23360.83 1041.7557 1041.7557 15000 -8079.1363 -8079.1363 -8159.9264 -8159.9264 312.66584 312.66584 23382.188 23382.188 -612.29932 -612.29932 Loop time of 16.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 5.316 ns/day, 4.515 hours/ns, 61.525 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.889 | 15.889 | 15.889 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16402 | 0.16402 | 0.16402 | 0.0 | 1.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 1.03 Other | | 0.03266 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277812 ave 277812 max 277812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277812 Ave neighs/atom = 138.906 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.457404408165, Press = -6.75779605865673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8079.1363 -8079.1363 -8159.9264 -8159.9264 312.66584 312.66584 23382.188 23382.188 -612.29932 -612.29932 16000 -8074.1878 -8074.1878 -8158.0038 -8158.0038 324.37647 324.37647 23383.702 23383.702 -162.04954 -162.04954 Loop time of 16.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.540 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09396 | 0.09396 | 0.09396 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18663 | 0.18663 | 0.18663 | 0.0 | 1.15 Other | | 0.04284 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277510 ave 277510 max 277510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277510 Ave neighs/atom = 138.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.68124137358, Press = -0.495084053279087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8074.1878 -8074.1878 -8158.0038 -8158.0038 324.37647 324.37647 23383.702 23383.702 -162.04954 -162.04954 17000 -8078.5279 -8078.5279 -8158.8517 -8158.8517 310.86131 310.86131 23330.615 23330.615 3227.5188 3227.5188 Loop time of 16.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.625 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.229 | 16.229 | 16.229 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055291 | 0.055291 | 0.055291 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17792 | 0.17792 | 0.17792 | 0.0 | 1.08 Other | | 0.03286 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277658 ave 277658 max 277658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277658 Ave neighs/atom = 138.829 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773638231423, Press = -1.91554259885698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8078.5279 -8078.5279 -8158.8517 -8158.8517 310.86131 310.86131 23330.615 23330.615 3227.5188 3227.5188 18000 -8078.5149 -8078.5149 -8158.7793 -8158.7793 310.63172 310.63172 23390.698 23390.698 -991.20373 -991.20373 Loop time of 16.2988 on 1 procs for 1000 steps with 2000 atoms Performance: 5.301 ns/day, 4.527 hours/ns, 61.354 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.004 | 16.004 | 16.004 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074318 | 0.074318 | 0.074318 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20761 | 0.20761 | 0.20761 | 0.0 | 1.27 Other | | 0.01318 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277968 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.871171221228, Press = -13.4241836594125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8078.5149 -8078.5149 -8158.7793 -8158.7793 310.63172 310.63172 23390.698 23390.698 -991.20373 -991.20373 19000 -8075.9997 -8075.9997 -8157.9983 -8157.9983 317.34284 317.34284 23391.34 23391.34 -829.23597 -829.23597 Loop time of 16.4298 on 1 procs for 1000 steps with 2000 atoms Performance: 5.259 ns/day, 4.564 hours/ns, 60.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074667 | 0.074667 | 0.074667 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16897 | 0.16897 | 0.16897 | 0.0 | 1.03 Other | | 0.01343 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277610 ave 277610 max 277610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277610 Ave neighs/atom = 138.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.873303948042, Press = -2.64955336216589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8075.9997 -8075.9997 -8157.9983 -8157.9983 317.34284 317.34284 23391.34 23391.34 -829.23597 -829.23597 20000 -8078.7506 -8078.7506 -8158.6775 -8158.6775 309.32506 309.32506 23360.758 23360.758 943.02456 943.02456 Loop time of 16.3 on 1 procs for 1000 steps with 2000 atoms Performance: 5.301 ns/day, 4.528 hours/ns, 61.350 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053873 | 0.053873 | 0.053873 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17101 | 0.17101 | 0.17101 | 0.0 | 1.05 Other | | 0.05285 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277460 ave 277460 max 277460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277460 Ave neighs/atom = 138.73 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890587320052, Press = -1.84440840593834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8078.7506 -8078.7506 -8158.6775 -8158.6775 309.32506 309.32506 23360.758 23360.758 943.02456 943.02456 21000 -8078.64 -8078.64 -8156.8568 -8156.8568 302.70715 302.70715 23364.027 23364.027 1121.4311 1121.4311 Loop time of 16.3439 on 1 procs for 1000 steps with 2000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.185 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.119 | 16.119 | 16.119 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054933 | 0.054933 | 0.054933 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.96 Other | | 0.01273 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277806 ave 277806 max 277806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277806 Ave neighs/atom = 138.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.079633863052, Press = -3.74320353851588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8078.64 -8078.64 -8156.8568 -8156.8568 302.70715 302.70715 23364.027 23364.027 1121.4311 1121.4311 22000 -8073.1658 -8073.1658 -8157.2615 -8157.2615 325.45918 325.45918 23390.057 23390.057 -786.99261 -786.99261 Loop time of 15.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.427 ns/day, 4.422 hours/ns, 62.811 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.696 | 15.696 | 15.696 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064153 | 0.064153 | 0.064153 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.80 Other | | 0.03274 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278012 ave 278012 max 278012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278012 Ave neighs/atom = 139.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.189019105729, Press = -5.80203587231324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8073.1658 -8073.1658 -8157.2615 -8157.2615 325.45918 325.45918 23390.057 23390.057 -786.99261 -786.99261 23000 -8080.1798 -8080.1798 -8160.0462 -8160.0462 309.09103 309.09103 23388.034 23388.034 -897.37633 -897.37633 Loop time of 15.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.221 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22796 | 0.22796 | 0.22796 | 0.0 | 1.44 Other | | 0.01325 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277634 ave 277634 max 277634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277634 Ave neighs/atom = 138.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.304999044174, Press = -1.78550479108669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8080.1798 -8080.1798 -8160.0462 -8160.0462 309.09103 309.09103 23388.034 23388.034 -897.37633 -897.37633 24000 -8075.9372 -8075.9372 -8159.6191 -8159.6191 323.85779 323.85779 23349.74 23349.74 1918.0117 1918.0117 Loop time of 19.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.905 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.87 Other | | 0.01293 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378707752089, Press = -1.72237415123266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8075.9372 -8075.9372 -8159.6191 -8159.6191 323.85779 323.85779 23349.74 23349.74 1918.0117 1918.0117 25000 -8081.5151 -8081.5151 -8158.3033 -8158.3033 297.17853 297.17853 23367.389 23367.389 168.96694 168.96694 Loop time of 18.061 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.368 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.907 | 17.907 | 17.907 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03426 | 0.03426 | 0.03426 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.59 Other | | 0.01272 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277784 ave 277784 max 277784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277784 Ave neighs/atom = 138.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.340046205333, Press = -6.10213221665246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8081.5151 -8081.5151 -8158.3033 -8158.3033 297.17853 297.17853 23367.389 23367.389 168.96694 168.96694 26000 -8077.2445 -8077.2445 -8159.1231 -8159.1231 316.87851 316.87851 23432.99 23432.99 -3682.6732 -3682.6732 Loop time of 18.9371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.562 ns/day, 5.260 hours/ns, 52.806 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.579 | 18.579 | 18.579 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075294 | 0.075294 | 0.075294 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 1.43 Other | | 0.01307 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278052 ave 278052 max 278052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278052 Ave neighs/atom = 139.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.206815297245, Press = -2.0409953152252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8077.2445 -8077.2445 -8159.1231 -8159.1231 316.87851 316.87851 23432.99 23432.99 -3682.6732 -3682.6732 27000 -8080.001 -8080.001 -8159.8683 -8159.8683 309.09457 309.09457 23345.181 23345.181 2108.2436 2108.2436 Loop time of 18.5098 on 1 procs for 1000 steps with 2000 atoms Performance: 4.668 ns/day, 5.142 hours/ns, 54.025 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073922 | 0.073922 | 0.073922 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.91 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276712 ave 276712 max 276712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276712 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.220104617664, Press = -0.704926721689039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8080.001 -8080.001 -8159.8683 -8159.8683 309.09457 309.09457 23345.181 23345.181 2108.2436 2108.2436 28000 -8076.2485 -8076.2485 -8158.1245 -8158.1245 316.86878 316.86878 23372.687 23372.687 338.36546 338.36546 Loop time of 18.6909 on 1 procs for 1000 steps with 2000 atoms Performance: 4.623 ns/day, 5.192 hours/ns, 53.502 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.321 | 18.321 | 18.321 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058338 | 0.058338 | 0.058338 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25851 | 0.25851 | 0.25851 | 0.0 | 1.38 Other | | 0.05292 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277642 ave 277642 max 277642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277642 Ave neighs/atom = 138.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.163639048902, Press = -2.3322664099286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8076.2485 -8076.2485 -8158.1245 -8158.1245 316.86878 316.86878 23372.687 23372.687 338.36546 338.36546 29000 -8077.8082 -8077.8082 -8156.1673 -8156.1673 303.25781 303.25781 23361.151 23361.151 988.06214 988.06214 Loop time of 16.8673 on 1 procs for 1000 steps with 2000 atoms Performance: 5.122 ns/day, 4.685 hours/ns, 59.286 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.564 | 16.564 | 16.564 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.68 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.93 Other | | 0.03275 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277910 ave 277910 max 277910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277910 Ave neighs/atom = 138.955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.158357693912, Press = -1.30005022729777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8077.8082 -8077.8082 -8156.1673 -8156.1673 303.25781 303.25781 23361.151 23361.151 988.06214 988.06214 30000 -8075.9326 -8075.9326 -8158.526 -8158.526 319.64501 319.64501 23376.714 23376.714 223.0572 223.0572 Loop time of 18.3582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.099 hours/ns, 54.472 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.982 | 17.982 | 17.982 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054231 | 0.054231 | 0.054231 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 1.57 Other | | 0.03339 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278012 ave 278012 max 278012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278012 Ave neighs/atom = 139.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.285946004964, Press = -3.58561383809829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8075.9326 -8075.9326 -8158.526 -8158.526 319.64501 319.64501 23376.714 23376.714 223.0572 223.0572 31000 -8078.9916 -8078.9916 -8160.995 -8160.995 317.36179 317.36179 23402.257 23402.257 -1681.8083 -1681.8083 Loop time of 17.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.894 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.557 | 17.557 | 17.557 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094272 | 0.094272 | 0.094272 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22698 | 0.22698 | 0.22698 | 0.0 | 1.27 Other | | 0.01271 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277674 ave 277674 max 277674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277674 Ave neighs/atom = 138.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.291878675435, Press = -1.11597624269974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8078.9916 -8078.9916 -8160.995 -8160.995 317.36179 317.36179 23402.257 23402.257 -1681.8083 -1681.8083 32000 -8074.3644 -8074.3644 -8157.5135 -8157.5135 321.79574 321.79574 23348.482 23348.482 2422.1245 2422.1245 Loop time of 17.6196 on 1 procs for 1000 steps with 2000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.755 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18841 | 0.18841 | 0.18841 | 0.0 | 1.07 Other | | 0.03278 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277076 ave 277076 max 277076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277076 Ave neighs/atom = 138.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.387164993804, Press = -1.47984882853319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8074.3644 -8074.3644 -8157.5135 -8157.5135 321.79574 321.79574 23348.482 23348.482 2422.1245 2422.1245 33000 -8077.9148 -8077.9148 -8158.3318 -8158.3318 311.22237 311.22237 23384.712 23384.712 -290.51378 -290.51378 Loop time of 18.5738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.839 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.256 | 18.256 | 18.256 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24942 | 0.24942 | 0.24942 | 0.0 | 1.34 Other | | 0.03329 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277982 ave 277982 max 277982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277982 Ave neighs/atom = 138.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.38204767279, Press = -4.49284397887764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8077.9148 -8077.9148 -8158.3318 -8158.3318 311.22237 311.22237 23384.712 23384.712 -290.51378 -290.51378 34000 -8077.8063 -8077.8063 -8159.7748 -8159.7748 317.22662 317.22662 23395.245 23395.245 -1158.7808 -1158.7808 Loop time of 18.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.485 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.665 | 17.665 | 17.665 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18965 | 0.18965 | 0.18965 | 0.0 | 1.05 Other | | 0.03338 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277570 ave 277570 max 277570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277570 Ave neighs/atom = 138.785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.419843218696, Press = -0.78447290510224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8077.8063 -8077.8063 -8159.7748 -8159.7748 317.22662 317.22662 23395.245 23395.245 -1158.7808 -1158.7808 35000 -8073.6642 -8073.6642 -8156.7183 -8156.7183 321.428 321.428 23315.277 23315.277 4506.2154 4506.2154 Loop time of 17.3767 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.548 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.064 | 17.064 | 17.064 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073835 | 0.073835 | 0.073835 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20619 | 0.20619 | 0.20619 | 0.0 | 1.19 Other | | 0.03282 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277492 ave 277492 max 277492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277492 Ave neighs/atom = 138.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.429459932941, Press = 0.464360938960817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8073.6642 -8073.6642 -8156.7183 -8156.7183 321.428 321.428 23315.277 23315.277 4506.2154 4506.2154 36000 -8079.1254 -8079.1254 -8158.7249 -8158.7249 308.05821 308.05821 23381.537 23381.537 -417.25312 -417.25312 Loop time of 16.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.030 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.455 | 16.455 | 16.455 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054068 | 0.054068 | 0.054068 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11634 | 0.11634 | 0.11634 | 0.0 | 0.70 Other | | 0.03283 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278552 ave 278552 max 278552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278552 Ave neighs/atom = 139.276 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.517091228242, Press = -4.97997852103936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8079.1254 -8079.1254 -8158.7249 -8158.7249 308.05821 308.05821 23381.537 23381.537 -417.25312 -417.25312 37000 -8076.9915 -8076.9915 -8157.8853 -8157.8853 313.06732 313.06732 23406.749 23406.749 -1907.8366 -1907.8366 Loop time of 17.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.197 | 17.197 | 17.197 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073705 | 0.073705 | 0.073705 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19746 | 0.19746 | 0.19746 | 0.0 | 1.13 Other | | 0.03295 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277522 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.487098980973, Press = -0.961589593841407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8076.9915 -8076.9915 -8157.8853 -8157.8853 313.06732 313.06732 23406.749 23406.749 -1907.8366 -1907.8366 38000 -8077.7494 -8077.7494 -8157.452 -8157.452 308.45703 308.45703 23350.52 23350.52 1847.9754 1847.9754 Loop time of 18.3065 on 1 procs for 1000 steps with 2000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.625 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.968 | 17.968 | 17.968 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034002 | 0.034002 | 0.034002 | 0.0 | 0.19 Output | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.11 Modify | 0.23162 | 0.23162 | 0.23162 | 0.0 | 1.27 Other | | 0.05292 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277340 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.573200415417, Press = -0.907063360800384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8077.7494 -8077.7494 -8157.452 -8157.452 308.45703 308.45703 23350.52 23350.52 1847.9754 1847.9754 39000 -8076.4848 -8076.4848 -8157.8719 -8157.8719 314.97645 314.97645 23383.817 23383.817 -315.92277 -315.92277 Loop time of 17.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.047 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.492 | 17.492 | 17.492 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22859 | 0.22859 | 0.22859 | 0.0 | 1.28 Other | | 0.01275 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278100 ave 278100 max 278100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278100 Ave neighs/atom = 139.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.59768948655, Press = -2.85267154778771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8076.4848 -8076.4848 -8157.8719 -8157.8719 314.97645 314.97645 23383.817 23383.817 -315.92277 -315.92277 40000 -8077.7675 -8077.7675 -8159.619 -8159.619 316.77376 316.77376 23409.248 23409.248 -2212.4629 -2212.4629 Loop time of 18.3854 on 1 procs for 1000 steps with 2000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.391 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.141 | 18.141 | 18.141 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034044 | 0.034044 | 0.034044 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19694 | 0.19694 | 0.19694 | 0.0 | 1.07 Other | | 0.013 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277386 ave 277386 max 277386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277386 Ave neighs/atom = 138.693 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.657574972091, Press = -1.04378901086207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8077.7675 -8077.7675 -8159.619 -8159.619 316.77376 316.77376 23409.248 23409.248 -2212.4629 -2212.4629 41000 -8077.0514 -8077.0514 -8160.9115 -8160.9115 324.54697 324.54697 23302.686 23302.686 4970.012 4970.012 Loop time of 18.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.974 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.294 | 18.294 | 18.294 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073886 | 0.073886 | 0.073886 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.79 Other | | 0.01273 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.630609220412, Press = 1.74924940865043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8077.0514 -8077.0514 -8160.9115 -8160.9115 324.54697 324.54697 23302.686 23302.686 4970.012 4970.012 42000 -8080.3335 -8080.3335 -8160.9377 -8160.9377 311.94662 311.94662 23376.044 23376.044 68.415382 68.415382 Loop time of 17.8388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.955 hours/ns, 56.058 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.505 | 17.505 | 17.505 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24655 | 0.24655 | 0.24655 | 0.0 | 1.38 Other | | 0.05312 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278362 ave 278362 max 278362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278362 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.619669427759, Press = -3.81787730290494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8080.3335 -8080.3335 -8160.9377 -8160.9377 311.94662 311.94662 23376.044 23376.044 68.415382 68.415382 43000 -8077.5455 -8077.5455 -8157.7624 -8157.7624 310.44757 310.44757 23401.663 23401.663 -1371.8956 -1371.8956 Loop time of 18.1346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.764 ns/day, 5.037 hours/ns, 55.143 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.857 | 17.857 | 17.857 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054454 | 0.054454 | 0.054454 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20972 | 0.20972 | 0.20972 | 0.0 | 1.16 Other | | 0.01303 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.544574273289, Press = -0.67947021707576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8077.5455 -8077.5455 -8157.7624 -8157.7624 310.44757 310.44757 23401.663 23401.663 -1371.8956 -1371.8956 44000 -8082.0396 -8082.0396 -8159.9888 -8159.9888 301.67124 301.67124 23345.326 23345.326 2008.9183 2008.9183 Loop time of 17.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.986 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073921 | 0.073921 | 0.073921 | 0.0 | 0.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.61 Other | | 0.01275 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277426 ave 277426 max 277426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277426 Ave neighs/atom = 138.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.49722465691, Press = 0.0540179898947521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8082.0396 -8082.0396 -8159.9888 -8159.9888 301.67124 301.67124 23345.326 23345.326 2008.9183 2008.9183 45000 -8078.1304 -8078.1304 -8158.8348 -8158.8348 312.33464 312.33464 23370.563 23370.563 436.31424 436.31424 Loop time of 17.8043 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.946 hours/ns, 56.166 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.53 | 17.53 | 17.53 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084942 | 0.084942 | 0.084942 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.82 Other | | 0.04272 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277902 ave 277902 max 277902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277902 Ave neighs/atom = 138.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.450897167495, Press = -2.43454727605538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8078.1304 -8078.1304 -8158.8348 -8158.8348 312.33464 312.33464 23370.563 23370.563 436.31424 436.31424 46000 -8078.4624 -8078.4624 -8160.5202 -8160.5202 317.57201 317.57201 23388.157 23388.157 -883.60322 -883.60322 Loop time of 17.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.149 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093517 | 0.093517 | 0.093517 | 0.0 | 0.54 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.62 Other | | 0.03268 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277846 ave 277846 max 277846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277846 Ave neighs/atom = 138.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.473132882861, Press = -1.21978823397397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8078.4624 -8078.4624 -8160.5202 -8160.5202 317.57201 317.57201 23388.157 23388.157 -883.60322 -883.60322 47000 -8073.5215 -8073.5215 -8156.4678 -8156.4678 321.01073 321.01073 23363.156 23363.156 1086.6333 1086.6333 Loop time of 16.9856 on 1 procs for 1000 steps with 2000 atoms Performance: 5.087 ns/day, 4.718 hours/ns, 58.873 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074287 | 0.074287 | 0.074287 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 1.23 Other | | 0.01307 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277204 ave 277204 max 277204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277204 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.505429303956, Press = -0.68083102966272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8073.5215 -8073.5215 -8156.4678 -8156.4678 321.01073 321.01073 23363.156 23363.156 1086.6333 1086.6333 48000 -8079.6348 -8079.6348 -8160.8896 -8160.8896 314.46447 314.46447 23375.205 23375.205 157.10887 157.10887 Loop time of 17.156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.036 ns/day, 4.766 hours/ns, 58.289 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.799 | 16.799 | 16.799 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075736 | 0.075736 | 0.075736 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2671 | 0.2671 | 0.2671 | 0.0 | 1.56 Other | | 0.01388 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277850 ave 277850 max 277850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277850 Ave neighs/atom = 138.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.538362966829, Press = -1.37800632786894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8079.6348 -8079.6348 -8160.8896 -8160.8896 314.46447 314.46447 23375.205 23375.205 157.10887 157.10887 49000 -8074.7468 -8074.7468 -8158.3672 -8158.3672 323.61976 323.61976 23384.078 23384.078 -727.75835 -727.75835 Loop time of 17.5759 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.896 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095646 | 0.095646 | 0.095646 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21975 | 0.21975 | 0.21975 | 0.0 | 1.25 Other | | 0.03362 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277366 ave 277366 max 277366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277366 Ave neighs/atom = 138.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.567551153116, Press = -1.96963109657636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8074.7468 -8074.7468 -8158.3672 -8158.3672 323.61976 323.61976 23384.078 23384.078 -727.75835 -727.75835 50000 -8078.826 -8078.826 -8159.5589 -8159.5589 312.44472 312.44472 23407.558 23407.558 -2183.9831 -2183.9831 Loop time of 17.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.583 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.421 | 17.421 | 17.421 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064885 | 0.064885 | 0.064885 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.98 Other | | 0.01338 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277750 ave 277750 max 277750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277750 Ave neighs/atom = 138.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.631596616326, Press = -1.50015371367935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8078.826 -8078.826 -8159.5589 -8159.5589 312.44472 312.44472 23407.558 23407.558 -2183.9831 -2183.9831 51000 -8075.4054 -8075.4054 -8158.5834 -8158.5834 321.90754 321.90754 23370.028 23370.028 697.68401 697.68401 Loop time of 16.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.188 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.739 | 16.739 | 16.739 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.64 Other | | 0.01317 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277140 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.635167252483, Press = 0.589433265398708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8075.4054 -8075.4054 -8158.5834 -8158.5834 321.90754 321.90754 23370.028 23370.028 697.68401 697.68401 52000 -8079.9671 -8079.9671 -8158.4714 -8158.4714 303.81975 303.81975 23317.441 23317.441 4208.0702 4208.0702 Loop time of 17.0629 on 1 procs for 1000 steps with 2000 atoms Performance: 5.064 ns/day, 4.740 hours/ns, 58.607 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.715 | 16.715 | 16.715 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095722 | 0.095722 | 0.095722 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23942 | 0.23942 | 0.23942 | 0.0 | 1.40 Other | | 0.01316 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277856 ave 277856 max 277856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277856 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.676571390378, Press = -2.85046903007454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8079.9671 -8079.9671 -8158.4714 -8158.4714 303.81975 303.81975 23317.441 23317.441 4208.0702 4208.0702 53000 -8076.6462 -8076.6462 -8157.961 -8157.961 314.69647 314.69647 23416.098 23416.098 -2578.4838 -2578.4838 Loop time of 16.3022 on 1 procs for 1000 steps with 2000 atoms Performance: 5.300 ns/day, 4.528 hours/ns, 61.342 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.007 | 16.007 | 16.007 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 1.03 Other | | 0.03303 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278328 ave 278328 max 278328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278328 Ave neighs/atom = 139.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.679120696189, Press = -1.6836941830758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8076.6462 -8076.6462 -8157.961 -8157.961 314.69647 314.69647 23416.098 23416.098 -2578.4838 -2578.4838 54000 -8079.6193 -8079.6193 -8162.3789 -8162.3789 320.28826 320.28826 23380.293 23380.293 -457.82884 -457.82884 Loop time of 16.6468 on 1 procs for 1000 steps with 2000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.072 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.318 | 16.318 | 16.318 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23825 | 0.23825 | 0.23825 | 0.0 | 1.43 Other | | 0.05323 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.671796601777, Press = -0.0623652237178849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8079.6193 -8079.6193 -8162.3789 -8162.3789 320.28826 320.28826 23380.293 23380.293 -457.82884 -457.82884 55000 -8076.2142 -8076.2142 -8156.7824 -8156.7824 311.8072 311.8072 23342.713 23342.713 2379.081 2379.081 Loop time of 17.0597 on 1 procs for 1000 steps with 2000 atoms Performance: 5.065 ns/day, 4.739 hours/ns, 58.618 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.699 | 16.699 | 16.699 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 1.12 Other | | 0.03391 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277440 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.644786735876, Press = -1.20736148463335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8076.2142 -8076.2142 -8156.7824 -8156.7824 311.8072 311.8072 23342.713 23342.713 2379.081 2379.081 56000 -8083.1102 -8083.1102 -8162.4197 -8162.4197 306.93603 306.93603 23390.288 23390.288 -1368.6035 -1368.6035 Loop time of 16.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.181 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099575 | 0.099575 | 0.099575 | 0.0 | 0.59 Other | | 0.01445 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278088 ave 278088 max 278088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278088 Ave neighs/atom = 139.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.592363521962, Press = -0.873943328513586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8083.1102 -8083.1102 -8162.4197 -8162.4197 306.93603 306.93603 23390.288 23390.288 -1368.6035 -1368.6035 57000 -8076.1796 -8076.1796 -8158.6274 -8158.6274 319.08144 319.08144 23420.499 23420.499 -2744.2565 -2744.2565 Loop time of 16.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.247 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055412 | 0.055412 | 0.055412 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.88 Other | | 0.01306 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277324 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.570120039472, Press = -0.0966334476572168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8076.1796 -8076.1796 -8158.6274 -8158.6274 319.08144 319.08144 23420.499 23420.499 -2744.2565 -2744.2565 58000 -8079.4867 -8079.4867 -8160.839 -8160.839 314.84186 314.84186 23324.144 23324.144 3544.8875 3544.8875 Loop time of 16.6918 on 1 procs for 1000 steps with 2000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.910 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.452 | 16.452 | 16.452 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.67 Other | | 0.01337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277186 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 138.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.52278634598, Press = 0.269084646889944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8079.4867 -8079.4867 -8160.839 -8160.839 314.84186 314.84186 23324.144 23324.144 3544.8875 3544.8875 59000 -8075.6621 -8075.6621 -8158.7367 -8158.7367 321.5072 321.5072 23361.296 23361.296 1166.1239 1166.1239 Loop time of 16.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.188 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.656 | 16.656 | 16.656 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075268 | 0.075268 | 0.075268 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.89 Other | | 0.01365 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.487066975659, Press = -2.1750298184545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8075.6621 -8075.6621 -8158.7367 -8158.7367 321.5072 321.5072 23361.296 23361.296 1166.1239 1166.1239 60000 -8077.7212 -8077.7212 -8157.0788 -8157.0788 307.12241 307.12241 23399.335 23399.335 -1465.6519 -1465.6519 Loop time of 16.3935 on 1 procs for 1000 steps with 2000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 61.000 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.137 | 16.137 | 16.137 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055299 | 0.055299 | 0.055299 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16848 | 0.16848 | 0.16848 | 0.0 | 1.03 Other | | 0.0332 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277828 ave 277828 max 277828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277828 Ave neighs/atom = 138.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.532627854019, Press = -0.66867482620541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8077.7212 -8077.7212 -8157.0788 -8157.0788 307.12241 307.12241 23399.335 23399.335 -1465.6519 -1465.6519 61000 -8075.8821 -8075.8821 -8156.8151 -8156.8151 313.21895 313.21895 23361.634 23361.634 1102.3384 1102.3384 Loop time of 16.4423 on 1 procs for 1000 steps with 2000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.819 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034664 | 0.034664 | 0.034664 | 0.0 | 0.21 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.18873 | 0.18873 | 0.18873 | 0.0 | 1.15 Other | | 0.01323 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.537124828334, Press = -0.0595633610489131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8075.8821 -8075.8821 -8156.8151 -8156.8151 313.21895 313.21895 23361.634 23361.634 1102.3384 1102.3384 62000 -8078.9426 -8078.9426 -8162.047 -8162.047 321.6225 321.6225 23377.388 23377.388 -193.93158 -193.93158 Loop time of 15.8645 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.034 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24776 | 0.24776 | 0.24776 | 0.0 | 1.56 Other | | 0.01266 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278014 ave 278014 max 278014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278014 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.55373308093, Press = -1.55493196326909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8078.9426 -8078.9426 -8162.047 -8162.047 321.6225 321.6225 23377.388 23377.388 -193.93158 -193.93158 63000 -8078.0244 -8078.0244 -8159.1646 -8159.1646 314.02102 314.02102 23409.689 23409.689 -2051.5421 -2051.5421 Loop time of 14.5165 on 1 procs for 1000 steps with 2000 atoms Performance: 5.952 ns/day, 4.032 hours/ns, 68.887 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.299 | 14.299 | 14.299 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05408 | 0.05408 | 0.05408 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.88 Other | | 0.03582 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277554 ave 277554 max 277554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277554 Ave neighs/atom = 138.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.514594187586, Press = -0.913711488711501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8078.0244 -8078.0244 -8159.1646 -8159.1646 314.02102 314.02102 23409.689 23409.689 -2051.5421 -2051.5421 64000 -8083.3023 -8083.3023 -8161.1938 -8161.1938 301.4482 301.4482 23343.71 23343.71 1560.5436 1560.5436 Loop time of 13.2588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.516 ns/day, 3.683 hours/ns, 75.422 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.041 | 13.041 | 13.041 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053922 | 0.053922 | 0.053922 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.99 Other | | 0.03269 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.485815897364, Press = 0.656841862733932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8083.3023 -8083.3023 -8161.1938 -8161.1938 301.4482 301.4482 23343.71 23343.71 1560.5436 1560.5436 65000 -8077.4474 -8077.4474 -8158.2225 -8158.2225 312.60791 312.60791 23351.713 23351.713 1862.4124 1862.4124 Loop time of 13.9951 on 1 procs for 1000 steps with 2000 atoms Performance: 6.174 ns/day, 3.888 hours/ns, 71.454 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.91 Other | | 0.03306 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430925239325, Press = -1.74867326627542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8077.4474 -8077.4474 -8158.2225 -8158.2225 312.60791 312.60791 23351.713 23351.713 1862.4124 1862.4124 66000 -8081.848 -8081.848 -8162.1573 -8162.1573 310.8051 310.8051 23385.346 23385.346 -1048.6503 -1048.6503 Loop time of 14.7056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.875 ns/day, 4.085 hours/ns, 68.001 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.423 | 14.423 | 14.423 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063961 | 0.063961 | 0.063961 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18627 | 0.18627 | 0.18627 | 0.0 | 1.27 Other | | 0.0325 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278032 ave 278032 max 278032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278032 Ave neighs/atom = 139.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.39943451556, Press = -0.735324422163845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8081.848 -8081.848 -8162.1573 -8162.1573 310.8051 310.8051 23385.346 23385.346 -1048.6503 -1048.6503 67000 -8077.5426 -8077.5426 -8158.6007 -8158.6007 313.70295 313.70295 23372.015 23372.015 466.64741 466.64741 Loop time of 13.7001 on 1 procs for 1000 steps with 2000 atoms Performance: 6.307 ns/day, 3.806 hours/ns, 72.992 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.425 | 13.425 | 13.425 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074074 | 0.074074 | 0.074074 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18764 | 0.18764 | 0.18764 | 0.0 | 1.37 Other | | 0.01334 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277394 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.361116037865, Press = -0.63201650789046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8077.5426 -8077.5426 -8158.6007 -8158.6007 313.70295 313.70295 23372.015 23372.015 466.64741 466.64741 68000 -8079.67 -8079.67 -8159.2745 -8159.2745 308.07793 308.07793 23357.587 23357.587 1144.3233 1144.3233 Loop time of 13.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.667 hours/ns, 75.745 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.007 | 13.007 | 13.007 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034249 | 0.034249 | 0.034249 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 1.12 Other | | 0.0129 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277522 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.347127685485, Press = -1.20923756685651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8079.67 -8079.67 -8159.2745 -8159.2745 308.07793 308.07793 23357.587 23357.587 1144.3233 1144.3233 69000 -8075.3505 -8075.3505 -8157.6651 -8157.6651 318.566 318.566 23434.516 23434.516 -3882.9106 -3882.9106 Loop time of 11.6751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.400 ns/day, 3.243 hours/ns, 85.652 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12063 | 0.12063 | 0.12063 | 0.0 | 1.03 Other | | 0.03295 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278038 ave 278038 max 278038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278038 Ave neighs/atom = 139.019 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.361230441421, Press = -1.49574012056095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8075.3505 -8075.3505 -8157.6651 -8157.6651 318.566 318.566 23434.516 23434.516 -3882.9106 -3882.9106 70000 -8078.4078 -8078.4078 -8160.1099 -8160.1099 316.19559 316.19559 23375.872 23375.872 286.59885 286.59885 Loop time of 14.2353 on 1 procs for 1000 steps with 2000 atoms Performance: 6.069 ns/day, 3.954 hours/ns, 70.248 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.76 Other | | 0.01295 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.380119868797, Press = 1.49623334826181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8078.4078 -8078.4078 -8160.1099 -8160.1099 316.19559 316.19559 23375.872 23375.872 286.59885 286.59885 71000 -8076.8177 -8076.8177 -8159.5017 -8159.5017 319.99553 319.99553 23346.9 23346.9 2255.8802 2255.8802 Loop time of 12.7589 on 1 procs for 1000 steps with 2000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.376 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.84 Other | | 0.01269 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277502 ave 277502 max 277502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277502 Ave neighs/atom = 138.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.41908327384, Press = -1.22332197131306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8076.8177 -8076.8177 -8159.5017 -8159.5017 319.99553 319.99553 23346.9 23346.9 2255.8802 2255.8802 72000 -8076.2431 -8076.2431 -8158.5399 -8158.5399 318.49714 318.49714 23408.233 23408.233 -1926.375 -1926.375 Loop time of 11.878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.274 ns/day, 3.299 hours/ns, 84.189 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.703 | 11.703 | 11.703 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054482 | 0.054482 | 0.054482 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.90 Other | | 0.01308 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277936 ave 277936 max 277936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277936 Ave neighs/atom = 138.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408351590478, Press = -1.43137797462313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8076.2431 -8076.2431 -8158.5399 -8158.5399 318.49714 318.49714 23408.233 23408.233 -1926.375 -1926.375 73000 -8080.4269 -8080.4269 -8159.9691 -8159.9691 307.83664 307.83664 23377.9 23377.9 -144.16845 -144.16845 Loop time of 11.141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.759 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074373 | 0.074373 | 0.074373 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12865 | 0.12865 | 0.12865 | 0.0 | 1.15 Other | | 0.01305 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277246 ave 277246 max 277246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277246 Ave neighs/atom = 138.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.37490113576, Press = 0.0604064092856732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8080.4269 -8080.4269 -8159.9691 -8159.9691 307.83664 307.83664 23377.9 23377.9 -144.16845 -144.16845 74000 -8078.2127 -8078.2127 -8159.6384 -8159.6384 315.1258 315.1258 23339.187 23339.187 2641.477 2641.477 Loop time of 15.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.723 ns/day, 4.194 hours/ns, 66.239 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 1.44 Other | | 0.033 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277546 ave 277546 max 277546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277546 Ave neighs/atom = 138.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.340535777854, Press = -0.243953665392088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8078.2127 -8078.2127 -8159.6384 -8159.6384 315.1258 315.1258 23339.187 23339.187 2641.477 2641.477 75000 -8076.0639 -8076.0639 -8157.5514 -8157.5514 315.36521 315.36521 23383.287 23383.287 -147.17244 -147.17244 Loop time of 15.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.721 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.992 | 14.992 | 14.992 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.90 Other | | 0.01293 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278032 ave 278032 max 278032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278032 Ave neighs/atom = 139.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.325047855268, Press = -1.73852936455669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8076.0639 -8076.0639 -8157.5514 -8157.5514 315.36521 315.36521 23383.287 23383.287 -147.17244 -147.17244 76000 -8078.9745 -8078.9745 -8158.2398 -8158.2398 306.76475 306.76475 23395.897 23395.897 -1526.5648 -1526.5648 Loop time of 14.8533 on 1 procs for 1000 steps with 2000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.325 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034144 | 0.034144 | 0.034144 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 1.00 Other | | 0.07283 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.322020461376, Press = -0.566396787516756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8078.9745 -8078.9745 -8158.2398 -8158.2398 306.76475 306.76475 23395.897 23395.897 -1526.5648 -1526.5648 77000 -8074.338 -8074.338 -8157.5833 -8157.5833 322.16805 322.16805 23383.82 23383.82 29.88745 29.88745 Loop time of 13.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.513 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.576 | 13.576 | 13.576 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054271 | 0.054271 | 0.054271 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 1.07 Other | | 0.01304 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277590 ave 277590 max 277590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277590 Ave neighs/atom = 138.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.333100492082, Press = -0.59697598726895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8074.338 -8074.338 -8157.5833 -8157.5833 322.16805 322.16805 23383.82 23383.82 29.88745 29.88745 78000 -8079.0066 -8079.0066 -8160.5259 -8160.5259 315.48816 315.48816 23366.226 23366.226 316.11158 316.11158 Loop time of 15.7011 on 1 procs for 1000 steps with 2000 atoms Performance: 5.503 ns/day, 4.361 hours/ns, 63.690 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07372 | 0.07372 | 0.07372 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22632 | 0.22632 | 0.22632 | 0.0 | 1.44 Other | | 0.05271 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277450 ave 277450 max 277450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277450 Ave neighs/atom = 138.725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.348462779203, Press = -0.711040132782895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8079.0066 -8079.0066 -8160.5259 -8160.5259 315.48816 315.48816 23366.226 23366.226 316.11158 316.11158 79000 -8075.6438 -8075.6438 -8157.2825 -8157.2825 315.95006 315.95006 23419.274 23419.274 -2626.672 -2626.672 Loop time of 14.175 on 1 procs for 1000 steps with 2000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.547 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054121 | 0.054121 | 0.054121 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.90 Other | | 0.01279 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277694 ave 277694 max 277694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277694 Ave neighs/atom = 138.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374551078986, Press = -0.759520029468303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8075.6438 -8075.6438 -8157.2825 -8157.2825 315.95006 315.95006 23419.274 23419.274 -2626.672 -2626.672 80000 -8078.3546 -8078.3546 -8159.5492 -8159.5492 314.23145 314.23145 23368.724 23368.724 564.01352 564.01352 Loop time of 15.1724 on 1 procs for 1000 steps with 2000 atoms Performance: 5.695 ns/day, 4.215 hours/ns, 65.909 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.929 | 14.929 | 14.929 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033407 | 0.033407 | 0.033407 | 0.0 | 0.22 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19711 | 0.19711 | 0.19711 | 0.0 | 1.30 Other | | 0.01271 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277180 ave 277180 max 277180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277180 Ave neighs/atom = 138.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377980414214, Press = 0.994826221598418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8078.3546 -8078.3546 -8159.5492 -8159.5492 314.23145 314.23145 23368.724 23368.724 564.01352 564.01352 81000 -8075.3726 -8075.3726 -8156.9458 -8156.9458 315.69665 315.69665 23354.563 23354.563 1746.9458 1746.9458 Loop time of 14.2083 on 1 procs for 1000 steps with 2000 atoms Performance: 6.081 ns/day, 3.947 hours/ns, 70.381 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.96 | 13.96 | 13.96 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034186 | 0.034186 | 0.034186 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20095 | 0.20095 | 0.20095 | 0.0 | 1.41 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277692 ave 277692 max 277692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277692 Ave neighs/atom = 138.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.379968823046, Press = -0.972237337546685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8075.3726 -8075.3726 -8156.9458 -8156.9458 315.69665 315.69665 23354.563 23354.563 1746.9458 1746.9458 82000 -8078.0756 -8078.0756 -8159.7511 -8159.7511 316.09256 316.09256 23395.242 23395.242 -1237.2825 -1237.2825 Loop time of 15.2177 on 1 procs for 1000 steps with 2000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.713 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.881 | 14.881 | 14.881 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054307 | 0.054307 | 0.054307 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 1.37 Other | | 0.07328 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278020 ave 278020 max 278020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278020 Ave neighs/atom = 139.01 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.36465284607, Press = -0.924601683680053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8078.0756 -8078.0756 -8159.7511 -8159.7511 316.09256 316.09256 23395.242 23395.242 -1237.2825 -1237.2825 83000 -8082.0673 -8082.0673 -8158.0552 -8158.0552 294.08097 294.08097 23375.36 23375.36 -281.64586 -281.64586 Loop time of 15.2995 on 1 procs for 1000 steps with 2000 atoms Performance: 5.647 ns/day, 4.250 hours/ns, 65.362 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.034 | 15.034 | 15.034 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034262 | 0.034262 | 0.034262 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21799 | 0.21799 | 0.21799 | 0.0 | 1.42 Other | | 0.01331 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277364 ave 277364 max 277364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277364 Ave neighs/atom = 138.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23376.8586084804 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0