# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.865952417254448*${_u_distance} variable latticeconst_converted equal 2.865952417254448*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86595241725445 Lattice spacing in x,y,z = 2.86595 2.86595 2.86595 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6595 28.6595 28.6595) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000272036 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Fe__MO_681088298208_000 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23540.0253877319 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23540.0253877319/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23540.0253877319/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23540.0253877319/(1*1*${_u_distance}) variable V0_metal equal 23540.0253877319/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23540.0253877319*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23540.0253877319 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8504.2487 -8504.2487 -8579.9961 -8579.9961 293.15 293.15 23540.025 23540.025 3437.0117 3437.0117 1000 -8426.7917 -8426.7917 -8502.8627 -8502.8627 294.40254 294.40254 23730.721 23730.721 1769.4856 1769.4856 Loop time of 19.4776 on 1 procs for 1000 steps with 2000 atoms Performance: 4.436 ns/day, 5.410 hours/ns, 51.341 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.088 | 19.088 | 19.088 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.55 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24857 | 0.24857 | 0.24857 | 0.0 | 1.28 Other | | 0.03414 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8426.7917 -8426.7917 -8502.8627 -8502.8627 294.40254 294.40254 23730.721 23730.721 1769.4856 1769.4856 2000 -8425.7103 -8425.7103 -8500.1645 -8500.1645 288.14549 288.14549 23740.297 23740.297 1679.2101 1679.2101 Loop time of 18.604 on 1 procs for 1000 steps with 2000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.752 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067289 | 0.067289 | 0.067289 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25946 | 0.25946 | 0.25946 | 0.0 | 1.39 Other | | 0.01433 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324184 ave 324184 max 324184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324184 Ave neighs/atom = 162.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8425.7103 -8425.7103 -8500.1645 -8500.1645 288.14549 288.14549 23740.297 23740.297 1679.2101 1679.2101 3000 -8428.4044 -8428.4044 -8502.0487 -8502.0487 285.01141 285.01141 23746.503 23746.503 742.64271 742.64271 Loop time of 19.5505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.150 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.171 | 19.171 | 19.171 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12686 | 0.12686 | 0.12686 | 0.0 | 0.65 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19734 | 0.19734 | 0.19734 | 0.0 | 1.01 Other | | 0.05495 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323680 ave 323680 max 323680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323680 Ave neighs/atom = 161.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8428.4044 -8428.4044 -8502.0487 -8502.0487 285.01141 285.01141 23746.503 23746.503 742.64271 742.64271 4000 -8424.5209 -8424.5209 -8500.2557 -8500.2557 293.10133 293.10133 23741.717 23741.717 1224.1595 1224.1595 Loop time of 18.2241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.872 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.753 | 17.753 | 17.753 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.65 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.30791 | 0.30791 | 0.30791 | 0.0 | 1.69 Other | | 0.04455 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323742 ave 323742 max 323742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323742 Ave neighs/atom = 161.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8424.5209 -8424.5209 -8500.2557 -8500.2557 293.10133 293.10133 23741.717 23741.717 1224.1595 1224.1595 5000 -8428.806 -8428.806 -8504.2935 -8504.2935 292.14454 292.14454 23734.314 23734.314 1528.9814 1528.9814 Loop time of 18.1099 on 1 procs for 1000 steps with 2000 atoms Performance: 4.771 ns/day, 5.031 hours/ns, 55.218 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.636 | 17.636 | 17.636 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18868 | 0.18868 | 0.18868 | 0.0 | 1.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25093 | 0.25093 | 0.25093 | 0.0 | 1.39 Other | | 0.03428 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323920 ave 323920 max 323920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323920 Ave neighs/atom = 161.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.654059884707, Press = -1760.83042624241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8428.806 -8428.806 -8504.2935 -8504.2935 292.14454 292.14454 23734.314 23734.314 1528.9814 1528.9814 6000 -8424.6421 -8424.6421 -8501.2621 -8501.2621 296.52737 296.52737 23752.635 23752.635 454.63963 454.63963 Loop time of 18.3979 on 1 procs for 1000 steps with 2000 atoms Performance: 4.696 ns/day, 5.111 hours/ns, 54.354 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.83 | 17.83 | 17.83 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24972 | 0.24972 | 0.24972 | 0.0 | 1.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.284 | 0.284 | 0.284 | 0.0 | 1.54 Other | | 0.03425 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324476 ave 324476 max 324476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324476 Ave neighs/atom = 162.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.318102683429, Press = -121.418205737552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8424.6421 -8424.6421 -8501.2621 -8501.2621 296.52737 296.52737 23752.635 23752.635 454.63963 454.63963 7000 -8426.7246 -8426.7246 -8504.1411 -8504.1411 299.60995 299.60995 23747.184 23747.184 573.20682 573.20682 Loop time of 19.0195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.543 ns/day, 5.283 hours/ns, 52.578 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.553 | 18.553 | 18.553 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11839 | 0.11839 | 0.11839 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31387 | 0.31387 | 0.31387 | 0.0 | 1.65 Other | | 0.03431 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323420 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 161.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.247490439784, Press = -41.5525620106588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8426.7246 -8426.7246 -8504.1411 -8504.1411 299.60995 299.60995 23747.184 23747.184 573.20682 573.20682 8000 -8431.2065 -8431.2065 -8503.7442 -8503.7442 280.72831 280.72831 23743.503 23743.503 885.12529 885.12529 Loop time of 18.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 4.744 ns/day, 5.060 hours/ns, 54.902 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.73 | 17.73 | 17.73 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17729 | 0.17729 | 0.17729 | 0.0 | 0.97 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25262 | 0.25262 | 0.25262 | 0.0 | 1.39 Other | | 0.05413 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323660 ave 323660 max 323660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323660 Ave neighs/atom = 161.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.997864523317, Press = -33.9139159531432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8431.2065 -8431.2065 -8503.7442 -8503.7442 280.72831 280.72831 23743.503 23743.503 885.12529 885.12529 9000 -8425.6281 -8425.6281 -8501.5697 -8501.5697 293.90184 293.90184 23762.473 23762.473 -285.83696 -285.83696 Loop time of 17.3861 on 1 procs for 1000 steps with 2000 atoms Performance: 4.969 ns/day, 4.829 hours/ns, 57.517 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.902 | 16.902 | 16.902 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13668 | 0.13668 | 0.13668 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.3335 | 0.3335 | 0.3335 | 0.0 | 1.92 Other | | 0.01405 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324256 ave 324256 max 324256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324256 Ave neighs/atom = 162.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.870272369929, Press = -34.5323810539016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8425.6281 -8425.6281 -8501.5697 -8501.5697 293.90184 293.90184 23762.473 23762.473 -285.83696 -285.83696 10000 -8429.3842 -8429.3842 -8501.8442 -8501.8442 280.42791 280.42791 23771.545 23771.545 -712.11957 -712.11957 Loop time of 18.1651 on 1 procs for 1000 steps with 2000 atoms Performance: 4.756 ns/day, 5.046 hours/ns, 55.051 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.883 | 17.883 | 17.883 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076687 | 0.076687 | 0.076687 | 0.0 | 0.42 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.19113 | 0.19113 | 0.19113 | 0.0 | 1.05 Other | | 0.01385 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323416 ave 323416 max 323416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323416 Ave neighs/atom = 161.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.022226511044, Press = -27.4855153377186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.3842 -8429.3842 -8501.8442 -8501.8442 280.42791 280.42791 23771.545 23771.545 -712.11957 -712.11957 11000 -8426.4715 -8426.4715 -8502.0313 -8502.0313 292.4241 292.4241 23775.266 23775.266 -1149.6117 -1149.6117 Loop time of 17.4033 on 1 procs for 1000 steps with 2000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.460 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.94 | 16.94 | 16.94 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25168 | 0.25168 | 0.25168 | 0.0 | 1.45 Other | | 0.09397 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 161.673 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.864343783839, Press = -20.0382937870647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8426.4715 -8426.4715 -8502.0313 -8502.0313 292.4241 292.4241 23775.266 23775.266 -1149.6117 -1149.6117 12000 -8429.6836 -8429.6836 -8504.894 -8504.894 291.072 291.072 23782.136 23782.136 -2045.9692 -2045.9692 Loop time of 15.8609 on 1 procs for 1000 steps with 2000 atoms Performance: 5.447 ns/day, 4.406 hours/ns, 63.048 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036822 | 0.036822 | 0.036822 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19166 | 0.19166 | 0.19166 | 0.0 | 1.21 Other | | 0.08049 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323268 ave 323268 max 323268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323268 Ave neighs/atom = 161.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.814174820919, Press = -18.2061745083095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8429.6836 -8429.6836 -8504.894 -8504.894 291.072 291.072 23782.136 23782.136 -2045.9692 -2045.9692 13000 -8426.3781 -8426.3781 -8502.3773 -8502.3773 294.12455 294.12455 23799.69 23799.69 -2829.943 -2829.943 Loop time of 17.5663 on 1 procs for 1000 steps with 2000 atoms Performance: 4.919 ns/day, 4.880 hours/ns, 56.927 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.24 | 17.24 | 17.24 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098044 | 0.098044 | 0.098044 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21388 | 0.21388 | 0.21388 | 0.0 | 1.22 Other | | 0.01456 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323426 ave 323426 max 323426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323426 Ave neighs/atom = 161.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.577804354609, Press = -17.2571810135812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8426.3781 -8426.3781 -8502.3773 -8502.3773 294.12455 294.12455 23799.69 23799.69 -2829.943 -2829.943 14000 -8428.8628 -8428.8628 -8503.4505 -8503.4505 288.6619 288.6619 23803.166 23803.166 -3092.6215 -3092.6215 Loop time of 17.871 on 1 procs for 1000 steps with 2000 atoms Performance: 4.835 ns/day, 4.964 hours/ns, 55.957 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.495 | 17.495 | 17.495 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.193 | 0.193 | 0.193 | 0.0 | 1.08 Other | | 0.03426 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322910 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 161.455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.694243396144, Press = -13.38566944613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8428.8628 -8428.8628 -8503.4505 -8503.4505 288.6619 288.6619 23803.166 23803.166 -3092.6215 -3092.6215 15000 -8426.6838 -8426.6838 -8501.9098 -8501.9098 291.13221 291.13221 23784.471 23784.471 -1543.8047 -1543.8047 Loop time of 17.4572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.949 ns/day, 4.849 hours/ns, 57.283 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.074 | 17.074 | 17.074 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25149 | 0.25149 | 0.25149 | 0.0 | 1.44 Other | | 0.01435 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322914 ave 322914 max 322914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322914 Ave neighs/atom = 161.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.878619910169, Press = -9.96114239318685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8426.6838 -8426.6838 -8501.9098 -8501.9098 291.13221 291.13221 23784.471 23784.471 -1543.8047 -1543.8047 16000 -8425.8644 -8425.8644 -8501.4154 -8501.4154 292.39022 292.39022 23775.586 23775.586 -1020.6467 -1020.6467 Loop time of 16.1911 on 1 procs for 1000 steps with 2000 atoms Performance: 5.336 ns/day, 4.498 hours/ns, 61.762 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.888 | 15.888 | 15.888 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086357 | 0.086357 | 0.086357 | 0.0 | 0.53 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18268 | 0.18268 | 0.18268 | 0.0 | 1.13 Other | | 0.03411 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322970 ave 322970 max 322970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322970 Ave neighs/atom = 161.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.819441620177, Press = -9.27350473088771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8425.8644 -8425.8644 -8501.4154 -8501.4154 292.39022 292.39022 23775.586 23775.586 -1020.6467 -1020.6467 17000 -8430.3144 -8430.3144 -8504.9546 -8504.9546 288.86547 288.86547 23770.846 23770.846 -941.28858 -941.28858 Loop time of 16.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 5.117 ns/day, 4.690 hours/ns, 59.227 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13714 | 0.13714 | 0.13714 | 0.0 | 0.81 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25168 | 0.25168 | 0.25168 | 0.0 | 1.49 Other | | 0.0141 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323382 ave 323382 max 323382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323382 Ave neighs/atom = 161.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.792305218413, Press = -7.37008082563218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8430.3144 -8430.3144 -8504.9546 -8504.9546 288.86547 288.86547 23770.846 23770.846 -941.28858 -941.28858 18000 -8425.9668 -8425.9668 -8501.5806 -8501.5806 292.63337 292.63337 23783.872 23783.872 -1523.6647 -1523.6647 Loop time of 17.63 on 1 procs for 1000 steps with 2000 atoms Performance: 4.901 ns/day, 4.897 hours/ns, 56.721 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.24 | 17.24 | 17.24 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058375 | 0.058375 | 0.058375 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31651 | 0.31651 | 0.31651 | 0.0 | 1.80 Other | | 0.01465 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323862 ave 323862 max 323862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323862 Ave neighs/atom = 161.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.779960990399, Press = -5.4548715078523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8425.9668 -8425.9668 -8501.5806 -8501.5806 292.63337 292.63337 23783.872 23783.872 -1523.6647 -1523.6647 19000 -8427.3049 -8427.3049 -8503.1449 -8503.1449 293.50866 293.50866 23801.476 23801.476 -2858.6679 -2858.6679 Loop time of 16.4995 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.608 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077799 | 0.077799 | 0.077799 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27439 | 0.27439 | 0.27439 | 0.0 | 1.66 Other | | 0.03421 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322956 ave 322956 max 322956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322956 Ave neighs/atom = 161.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.818855494471, Press = -3.08876144783711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8427.3049 -8427.3049 -8503.1449 -8503.1449 293.50866 293.50866 23801.476 23801.476 -2858.6679 -2858.6679 20000 -8424.5576 -8424.5576 -8500.9505 -8500.9505 295.64865 295.64865 23796.799 23796.799 -2088.3741 -2088.3741 Loop time of 16.3761 on 1 procs for 1000 steps with 2000 atoms Performance: 5.276 ns/day, 4.549 hours/ns, 61.065 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.044 | 16.044 | 16.044 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08656 | 0.08656 | 0.08656 | 0.0 | 0.53 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19182 | 0.19182 | 0.19182 | 0.0 | 1.17 Other | | 0.05402 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322542 ave 322542 max 322542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322542 Ave neighs/atom = 161.271 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.90310378476, Press = -2.58301535186041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8424.5576 -8424.5576 -8500.9505 -8500.9505 295.64865 295.64865 23796.799 23796.799 -2088.3741 -2088.3741 21000 -8426.6475 -8426.6475 -8502.5455 -8502.5455 293.73316 293.73316 23769.36 23769.36 -528.21306 -528.21306 Loop time of 16.0174 on 1 procs for 1000 steps with 2000 atoms Performance: 5.394 ns/day, 4.449 hours/ns, 62.432 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.734 | 15.734 | 15.734 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096786 | 0.096786 | 0.096786 | 0.0 | 0.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17239 | 0.17239 | 0.17239 | 0.0 | 1.08 Other | | 0.01382 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322782 ave 322782 max 322782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322782 Ave neighs/atom = 161.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.972895016417, Press = -4.3629798433917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8426.6475 -8426.6475 -8502.5455 -8502.5455 293.73316 293.73316 23769.36 23769.36 -528.21306 -528.21306 22000 -8426.6351 -8426.6351 -8503.3941 -8503.3941 297.0654 297.0654 23767.522 23767.522 -465.98037 -465.98037 Loop time of 14.3526 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.674 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077514 | 0.077514 | 0.077514 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17128 | 0.17128 | 0.17128 | 0.0 | 1.19 Other | | 0.01389 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323604 ave 323604 max 323604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323604 Ave neighs/atom = 161.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.212792398709, Press = -4.51696331637248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8426.6351 -8426.6351 -8503.3941 -8503.3941 297.0654 297.0654 23767.522 23767.522 -465.98037 -465.98037 23000 -8425.8141 -8425.8141 -8501.2696 -8501.2696 292.02047 292.02047 23771.369 23771.369 -384.1022 -384.1022 Loop time of 13.9272 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.869 hours/ns, 71.802 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11747 | 0.11747 | 0.11747 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25269 | 0.25269 | 0.25269 | 0.0 | 1.81 Other | | 0.01381 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323672 ave 323672 max 323672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323672 Ave neighs/atom = 161.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.288564142494, Press = -3.07611497152286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8425.8141 -8425.8141 -8501.2696 -8501.2696 292.02047 292.02047 23771.369 23771.369 -384.1022 -384.1022 24000 -8427.1907 -8427.1907 -8501.0351 -8501.0351 285.78563 285.78563 23762.298 23762.298 50.597415 50.597415 Loop time of 13.6443 on 1 procs for 1000 steps with 2000 atoms Performance: 6.332 ns/day, 3.790 hours/ns, 73.291 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07701 | 0.07701 | 0.07701 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21278 | 0.21278 | 0.21278 | 0.0 | 1.56 Other | | 0.01378 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323438 ave 323438 max 323438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323438 Ave neighs/atom = 161.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.480781065759, Press = -2.64569472060438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8427.1907 -8427.1907 -8501.0351 -8501.0351 285.78563 285.78563 23762.298 23762.298 50.597415 50.597415 25000 -8425.2689 -8425.2689 -8501.0501 -8501.0501 293.28099 293.28099 23758.534 23758.534 533.98828 533.98828 Loop time of 13.9145 on 1 procs for 1000 steps with 2000 atoms Performance: 6.209 ns/day, 3.865 hours/ns, 71.868 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.58 | 13.58 | 13.58 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05689 | 0.05689 | 0.05689 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2337 | 0.2337 | 0.2337 | 0.0 | 1.68 Other | | 0.04429 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323210 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 161.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.455476558862, Press = -1.08720535799305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8425.2689 -8425.2689 -8501.0501 -8501.0501 293.28099 293.28099 23758.534 23758.534 533.98828 533.98828 26000 -8428.8828 -8428.8828 -8503.5206 -8503.5206 288.85614 288.85614 23748.213 23748.213 642.5362 642.5362 Loop time of 14.1904 on 1 procs for 1000 steps with 2000 atoms Performance: 6.089 ns/day, 3.942 hours/ns, 70.470 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.806 | 13.806 | 13.806 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11709 | 0.11709 | 0.11709 | 0.0 | 0.83 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.23296 | 0.23296 | 0.23296 | 0.0 | 1.64 Other | | 0.03404 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323670 ave 323670 max 323670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323670 Ave neighs/atom = 161.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.427271034932, Press = -1.41915813477476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8428.8828 -8428.8828 -8503.5206 -8503.5206 288.85614 288.85614 23748.213 23748.213 642.5362 642.5362 27000 -8426.001 -8426.001 -8501.0681 -8501.0681 290.51736 290.51736 23752.105 23752.105 847.64905 847.64905 Loop time of 13.5502 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.800 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.185 | 13.185 | 13.185 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1379 | 0.1379 | 0.1379 | 0.0 | 1.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19367 | 0.19367 | 0.19367 | 0.0 | 1.43 Other | | 0.03385 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324080 ave 324080 max 324080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324080 Ave neighs/atom = 162.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.505303495092, Press = -2.47656223751668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8426.001 -8426.001 -8501.0681 -8501.0681 290.51736 290.51736 23752.105 23752.105 847.64905 847.64905 28000 -8429.1824 -8429.1824 -8502.7825 -8502.7825 284.83999 284.83999 23735.775 23735.775 1617.178 1617.178 Loop time of 13.2057 on 1 procs for 1000 steps with 2000 atoms Performance: 6.543 ns/day, 3.668 hours/ns, 75.725 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.881 | 12.881 | 12.881 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06716 | 0.06716 | 0.06716 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20334 | 0.20334 | 0.20334 | 0.0 | 1.54 Other | | 0.05387 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323850 ave 323850 max 323850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323850 Ave neighs/atom = 161.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.579655086688, Press = -2.05332030721443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8429.1824 -8429.1824 -8502.7825 -8502.7825 284.83999 284.83999 23735.775 23735.775 1617.178 1617.178 29000 -8425.0918 -8425.0918 -8502.6923 -8502.6923 300.32197 300.32197 23734.125 23734.125 1902.6458 1902.6458 Loop time of 12.4445 on 1 procs for 1000 steps with 2000 atoms Performance: 6.943 ns/day, 3.457 hours/ns, 80.357 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.16 | 12.16 | 12.16 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077203 | 0.077203 | 0.077203 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19361 | 0.19361 | 0.19361 | 0.0 | 1.56 Other | | 0.01409 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324100 ave 324100 max 324100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324100 Ave neighs/atom = 162.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.580340282229, Press = -1.89732022483156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8425.0918 -8425.0918 -8502.6923 -8502.6923 300.32197 300.32197 23734.125 23734.125 1902.6458 1902.6458 30000 -8428.3644 -8428.3644 -8503.5522 -8503.5522 290.98445 290.98445 23734.712 23734.712 1579.9611 1579.9611 Loop time of 12.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 6.941 ns/day, 3.458 hours/ns, 80.335 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.159 | 12.159 | 12.159 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05886 | 0.05886 | 0.05886 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.17838 | 0.17838 | 0.17838 | 0.0 | 1.43 Other | | 0.05174 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324166 ave 324166 max 324166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324166 Ave neighs/atom = 162.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.48094096108, Press = -2.35566575445462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8428.3644 -8428.3644 -8503.5522 -8503.5522 290.98445 290.98445 23734.712 23734.712 1579.9611 1579.9611 31000 -8426.6921 -8426.6921 -8502.1413 -8502.1413 291.99636 291.99636 23748.687 23748.687 749.11684 749.11684 Loop time of 12.6475 on 1 procs for 1000 steps with 2000 atoms Performance: 6.831 ns/day, 3.513 hours/ns, 79.067 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.31 | 12.31 | 12.31 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09707 | 0.09707 | 0.09707 | 0.0 | 0.77 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.17674 | 0.17674 | 0.17674 | 0.0 | 1.40 Other | | 0.06388 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324222 ave 324222 max 324222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324222 Ave neighs/atom = 162.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.503142569299, Press = -3.39036485203796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8426.6921 -8426.6921 -8502.1413 -8502.1413 291.99636 291.99636 23748.687 23748.687 749.11684 749.11684 32000 -8427.5602 -8427.5602 -8502.6831 -8502.6831 290.73351 290.73351 23744.519 23744.519 865.26827 865.26827 Loop time of 12.7915 on 1 procs for 1000 steps with 2000 atoms Performance: 6.754 ns/day, 3.553 hours/ns, 78.177 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.381 | 12.381 | 12.381 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078412 | 0.078412 | 0.078412 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31738 | 0.31738 | 0.31738 | 0.0 | 2.48 Other | | 0.01444 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323880 ave 323880 max 323880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323880 Ave neighs/atom = 161.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.453654489422, Press = -4.23270954602488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8427.5602 -8427.5602 -8502.6831 -8502.6831 290.73351 290.73351 23744.519 23744.519 865.26827 865.26827 33000 -8425.0206 -8425.0206 -8501.1994 -8501.1994 294.8199 294.8199 23745.657 23745.657 1340.5639 1340.5639 Loop time of 12.7929 on 1 procs for 1000 steps with 2000 atoms Performance: 6.754 ns/day, 3.554 hours/ns, 78.169 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.504 | 12.504 | 12.504 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086912 | 0.086912 | 0.086912 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17658 | 0.17658 | 0.17658 | 0.0 | 1.38 Other | | 0.0252 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323844 ave 323844 max 323844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323844 Ave neighs/atom = 161.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.504947057393, Press = -4.41830017741193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8425.0206 -8425.0206 -8501.1994 -8501.1994 294.8199 294.8199 23745.657 23745.657 1340.5639 1340.5639 34000 -8426.2679 -8426.2679 -8502.9345 -8502.9345 296.70763 296.70763 23735.331 23735.331 1725.413 1725.413 Loop time of 12.6711 on 1 procs for 1000 steps with 2000 atoms Performance: 6.819 ns/day, 3.520 hours/ns, 78.919 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.266 | 12.266 | 12.266 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092837 | 0.092837 | 0.092837 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29813 | 0.29813 | 0.29813 | 0.0 | 2.35 Other | | 0.01417 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323794 ave 323794 max 323794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323794 Ave neighs/atom = 161.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.472096355208, Press = -4.14026176038366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8426.2679 -8426.2679 -8502.9345 -8502.9345 296.70763 296.70763 23735.331 23735.331 1725.413 1725.413 35000 -8425.9749 -8425.9749 -8501.8062 -8501.8062 293.47472 293.47472 23711.515 23711.515 3529.1332 3529.1332 Loop time of 11.9494 on 1 procs for 1000 steps with 2000 atoms Performance: 7.230 ns/day, 3.319 hours/ns, 83.686 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057152 | 0.057152 | 0.057152 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22282 | 0.22282 | 0.22282 | 0.0 | 1.86 Other | | 0.01492 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324282 ave 324282 max 324282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324282 Ave neighs/atom = 162.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.467377753343, Press = -4.61550158063798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8425.9749 -8425.9749 -8501.8062 -8501.8062 293.47472 293.47472 23711.515 23711.515 3529.1332 3529.1332 36000 -8424.3718 -8424.3718 -8502.9875 -8502.9875 304.25103 304.25103 23730.931 23730.931 2038.361 2038.361 Loop time of 9.86812 on 1 procs for 1000 steps with 2000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.336 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6419 | 9.6419 | 9.6419 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 1.56 Other | | 0.0344 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324680 ave 324680 max 324680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324680 Ave neighs/atom = 162.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.465823987956, Press = -4.27236102140288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8424.3718 -8424.3718 -8502.9875 -8502.9875 304.25103 304.25103 23730.931 23730.931 2038.361 2038.361 37000 -8429.0983 -8429.0983 -8503.5771 -8503.5771 288.24095 288.24095 23742.433 23742.433 900.74766 900.74766 Loop time of 11.7909 on 1 procs for 1000 steps with 2000 atoms Performance: 7.328 ns/day, 3.275 hours/ns, 84.811 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036952 | 0.036952 | 0.036952 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19628 | 0.19628 | 0.19628 | 0.0 | 1.66 Other | | 0.0339 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324308 ave 324308 max 324308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324308 Ave neighs/atom = 162.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.463797934779, Press = -3.73448204800267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8429.0983 -8429.0983 -8503.5771 -8503.5771 288.24095 288.24095 23742.433 23742.433 900.74766 900.74766 38000 -8424.6926 -8424.6926 -8502.7898 -8502.7898 302.24418 302.24418 23753.601 23753.601 518.56559 518.56559 Loop time of 11.4968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.515 ns/day, 3.194 hours/ns, 86.981 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037073 | 0.037073 | 0.037073 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11238 | 0.11238 | 0.11238 | 0.0 | 0.98 Other | | 0.0141 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323826 ave 323826 max 323826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323826 Ave neighs/atom = 161.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.482196743925, Press = -3.64203406480658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8424.6926 -8424.6926 -8502.7898 -8502.7898 302.24418 302.24418 23753.601 23753.601 518.56559 518.56559 39000 -8428.7029 -8428.7029 -8503.2682 -8503.2682 288.5756 288.5756 23746.22 23746.22 706.09299 706.09299 Loop time of 11.8537 on 1 procs for 1000 steps with 2000 atoms Performance: 7.289 ns/day, 3.293 hours/ns, 84.362 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.649 | 11.649 | 11.649 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057565 | 0.057565 | 0.057565 | 0.0 | 0.49 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.13327 | 0.13327 | 0.13327 | 0.0 | 1.12 Other | | 0.01436 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323734 ave 323734 max 323734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323734 Ave neighs/atom = 161.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.569256156484, Press = -3.87732446423243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8428.7029 -8428.7029 -8503.2682 -8503.2682 288.5756 288.5756 23746.22 23746.22 706.09299 706.09299 40000 -8425.9996 -8425.9996 -8502.7408 -8502.7408 296.99641 296.99641 23739.007 23739.007 1307.8839 1307.8839 Loop time of 10.8773 on 1 procs for 1000 steps with 2000 atoms Performance: 7.943 ns/day, 3.021 hours/ns, 91.934 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.654 | 10.654 | 10.654 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076842 | 0.076842 | 0.076842 | 0.0 | 0.71 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 1.22 Other | | 0.01399 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324096 ave 324096 max 324096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324096 Ave neighs/atom = 162.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.596471453622, Press = -3.76224441324863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8425.9996 -8425.9996 -8502.7408 -8502.7408 296.99641 296.99641 23739.007 23739.007 1307.8839 1307.8839 41000 -8425.3231 -8425.3231 -8500.1177 -8500.1177 289.46277 289.46277 23730.843 23730.843 2453.1988 2453.1988 Loop time of 11.6424 on 1 procs for 1000 steps with 2000 atoms Performance: 7.421 ns/day, 3.234 hours/ns, 85.893 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.375 | 11.375 | 11.375 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078344 | 0.078344 | 0.078344 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 1.33 Other | | 0.03469 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324298 ave 324298 max 324298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324298 Ave neighs/atom = 162.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619639268429, Press = -3.85652763552218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8425.3231 -8425.3231 -8500.1177 -8500.1177 289.46277 289.46277 23730.843 23730.843 2453.1988 2453.1988 42000 -8427.1012 -8427.1012 -8502.0436 -8502.0436 290.03511 290.03511 23722.915 23722.915 2634.0587 2634.0587 Loop time of 11.5947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.452 ns/day, 3.221 hours/ns, 86.246 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.37 | 11.37 | 11.37 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097429 | 0.097429 | 0.097429 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.092994 | 0.092994 | 0.092994 | 0.0 | 0.80 Other | | 0.03403 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323996 ave 323996 max 323996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323996 Ave neighs/atom = 161.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.691350145664, Press = -4.1569580175457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8427.1012 -8427.1012 -8502.0436 -8502.0436 290.03511 290.03511 23722.915 23722.915 2634.0587 2634.0587 43000 -8422.0718 -8422.0718 -8501.9197 -8501.9197 309.01979 309.01979 23745.336 23745.336 1486.2993 1486.2993 Loop time of 13.0924 on 1 procs for 1000 steps with 2000 atoms Performance: 6.599 ns/day, 3.637 hours/ns, 76.380 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.826 | 12.826 | 12.826 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078775 | 0.078775 | 0.078775 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17302 | 0.17302 | 0.17302 | 0.0 | 1.32 Other | | 0.01428 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324278 ave 324278 max 324278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324278 Ave neighs/atom = 162.139 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.757886674947, Press = -3.9542111856972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8422.0718 -8422.0718 -8501.9197 -8501.9197 309.01979 309.01979 23745.336 23745.336 1486.2993 1486.2993 44000 -8426.5633 -8426.5633 -8503.4526 -8503.4526 297.56959 297.56959 23742.489 23742.489 1156.2974 1156.2974 Loop time of 13.3351 on 1 procs for 1000 steps with 2000 atoms Performance: 6.479 ns/day, 3.704 hours/ns, 74.990 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.999 | 12.999 | 12.999 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076029 | 0.076029 | 0.076029 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24666 | 0.24666 | 0.24666 | 0.0 | 1.85 Other | | 0.01365 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323808 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 161.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.766849782497, Press = -3.56916843507254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8426.5633 -8426.5633 -8503.4526 -8503.4526 297.56959 297.56959 23742.489 23742.489 1156.2974 1156.2974 45000 -8427.7263 -8427.7263 -8502.7047 -8502.7047 290.17424 290.17424 23745.227 23745.227 1076.1282 1076.1282 Loop time of 12.13 on 1 procs for 1000 steps with 2000 atoms Performance: 7.123 ns/day, 3.369 hours/ns, 82.440 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07573 | 0.07573 | 0.07573 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12838 | 0.12838 | 0.12838 | 0.0 | 1.06 Other | | 0.01394 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324392 ave 324392 max 324392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324392 Ave neighs/atom = 162.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.790638307212, Press = -3.30814284016152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8427.7263 -8427.7263 -8502.7047 -8502.7047 290.17424 290.17424 23745.227 23745.227 1076.1282 1076.1282 46000 -8428.8513 -8428.8513 -8503.5379 -8503.5379 289.04493 289.04493 23747.118 23747.118 819.38557 819.38557 Loop time of 12.1607 on 1 procs for 1000 steps with 2000 atoms Performance: 7.105 ns/day, 3.378 hours/ns, 82.232 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05741 | 0.05741 | 0.05741 | 0.0 | 0.47 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22904 | 0.22904 | 0.22904 | 0.0 | 1.88 Other | | 0.01364 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323990 ave 323990 max 323990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323990 Ave neighs/atom = 161.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776349711223, Press = -2.76177714053953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8428.8513 -8428.8513 -8503.5379 -8503.5379 289.04493 289.04493 23747.118 23747.118 819.38557 819.38557 47000 -8424.7062 -8424.7062 -8499.4126 -8499.4126 289.12143 289.12143 23757.709 23757.709 726.71525 726.71525 Loop time of 12.1731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.098 ns/day, 3.381 hours/ns, 82.148 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13554 | 0.13554 | 0.13554 | 0.0 | 1.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26043 | 0.26043 | 0.26043 | 0.0 | 2.14 Other | | 0.03355 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324180 ave 324180 max 324180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324180 Ave neighs/atom = 162.09 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.792874884001, Press = -2.61388004860147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8424.7062 -8424.7062 -8499.4126 -8499.4126 289.12143 289.12143 23757.709 23757.709 726.71525 726.71525 48000 -8426.5812 -8426.5812 -8504.3753 -8504.3753 301.07103 301.07103 23744.44 23744.44 947.27785 947.27785 Loop time of 12.2025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.081 ns/day, 3.390 hours/ns, 81.950 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.963 | 11.963 | 11.963 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056067 | 0.056067 | 0.056067 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15002 | 0.15002 | 0.15002 | 0.0 | 1.23 Other | | 0.03366 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323626 ave 323626 max 323626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323626 Ave neighs/atom = 161.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784761633081, Press = -2.8679159380368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8426.5812 -8426.5812 -8504.3753 -8504.3753 301.07103 301.07103 23744.44 23744.44 947.27785 947.27785 49000 -8428.1406 -8428.1406 -8503.0535 -8503.0535 289.92075 289.92075 23735.577 23735.577 1625.4735 1625.4735 Loop time of 11.7626 on 1 procs for 1000 steps with 2000 atoms Performance: 7.345 ns/day, 3.267 hours/ns, 85.015 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.483 | 11.483 | 11.483 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07593 | 0.07593 | 0.07593 | 0.0 | 0.65 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19024 | 0.19024 | 0.19024 | 0.0 | 1.62 Other | | 0.01378 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323934 ave 323934 max 323934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323934 Ave neighs/atom = 161.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.788108511126, Press = -2.92330113561108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8428.1406 -8428.1406 -8503.0535 -8503.0535 289.92075 289.92075 23735.577 23735.577 1625.4735 1625.4735 50000 -8425.4968 -8425.4968 -8502.9366 -8502.9366 299.70001 299.70001 23723.098 23723.098 2633.9701 2633.9701 Loop time of 10.6318 on 1 procs for 1000 steps with 2000 atoms Performance: 8.127 ns/day, 2.953 hours/ns, 94.057 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055594 | 0.055594 | 0.055594 | 0.0 | 0.52 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.19948 | 0.19948 | 0.19948 | 0.0 | 1.88 Other | | 0.0133 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324088 ave 324088 max 324088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324088 Ave neighs/atom = 162.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.803144116423, Press = -3.38845212162723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8425.4968 -8425.4968 -8502.9366 -8502.9366 299.70001 299.70001 23723.098 23723.098 2633.9701 2633.9701 51000 -8430.3329 -8430.3329 -8504.9995 -8504.9995 288.96751 288.96751 23712.948 23712.948 2860.7246 2860.7246 Loop time of 11.7593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.347 ns/day, 3.266 hours/ns, 85.039 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.501 | 11.501 | 11.501 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035784 | 0.035784 | 0.035784 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 1.44 Other | | 0.05408 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324250 ave 324250 max 324250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324250 Ave neighs/atom = 162.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.755730953174, Press = -3.37251457123062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8430.3329 -8430.3329 -8504.9995 -8504.9995 288.96751 288.96751 23712.948 23712.948 2860.7246 2860.7246 52000 -8427.0488 -8427.0488 -8501.6343 -8501.6343 288.6534 288.6534 23752.314 23752.314 704.57216 704.57216 Loop time of 10.339 on 1 procs for 1000 steps with 2000 atoms Performance: 8.357 ns/day, 2.872 hours/ns, 96.721 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.021 | 10.021 | 10.021 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095332 | 0.095332 | 0.095332 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1892 | 0.1892 | 0.1892 | 0.0 | 1.83 Other | | 0.03351 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324848 ave 324848 max 324848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324848 Ave neighs/atom = 162.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750058705385, Press = -3.2317165087429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8427.0488 -8427.0488 -8501.6343 -8501.6343 288.6534 288.6534 23752.314 23752.314 704.57216 704.57216 53000 -8425.5331 -8425.5331 -8499.9593 -8499.9593 288.03699 288.03699 23758.483 23758.483 347.30867 347.30867 Loop time of 11.6765 on 1 procs for 1000 steps with 2000 atoms Performance: 7.400 ns/day, 3.243 hours/ns, 85.642 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.377 | 11.377 | 11.377 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056054 | 0.056054 | 0.056054 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22954 | 0.22954 | 0.22954 | 0.0 | 1.97 Other | | 0.01379 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323716 ave 323716 max 323716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323716 Ave neighs/atom = 161.858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764951436019, Press = -2.77788250555523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8425.5331 -8425.5331 -8499.9593 -8499.9593 288.03699 288.03699 23758.483 23758.483 347.30867 347.30867 54000 -8428.391 -8428.391 -8504.1871 -8504.1871 293.33889 293.33889 23749.47 23749.47 603.66342 603.66342 Loop time of 10.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 7.977 ns/day, 3.009 hours/ns, 92.327 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056675 | 0.056675 | 0.056675 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13008 | 0.13008 | 0.13008 | 0.0 | 1.20 Other | | 0.03374 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323388 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 161.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823847294554, Press = -2.95231402905285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8428.391 -8428.391 -8504.1871 -8504.1871 293.33889 293.33889 23749.47 23749.47 603.66342 603.66342 55000 -8426.1925 -8426.1925 -8501.9776 -8501.9776 293.29646 293.29646 23747.18 23747.18 1160.4131 1160.4131 Loop time of 11.4968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.515 ns/day, 3.194 hours/ns, 86.981 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.3 | 11.3 | 11.3 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055608 | 0.055608 | 0.055608 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 1.11 Other | | 0.01302 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324174 ave 324174 max 324174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324174 Ave neighs/atom = 162.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821307554272, Press = -3.17305190710955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8426.1925 -8426.1925 -8501.9776 -8501.9776 293.29646 293.29646 23747.18 23747.18 1160.4131 1160.4131 56000 -8430.3156 -8430.3156 -8502.7556 -8502.7556 280.35003 280.35003 23752.672 23752.672 340.19266 340.19266 Loop time of 10.0763 on 1 procs for 1000 steps with 2000 atoms Performance: 8.575 ns/day, 2.799 hours/ns, 99.243 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8178 | 9.8178 | 9.8178 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07631 | 0.07631 | 0.07631 | 0.0 | 0.76 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14897 | 0.14897 | 0.14897 | 0.0 | 1.48 Other | | 0.03319 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324036 ave 324036 max 324036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324036 Ave neighs/atom = 162.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.773932752052, Press = -3.51919567591832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8430.3156 -8430.3156 -8502.7556 -8502.7556 280.35003 280.35003 23752.672 23752.672 340.19266 340.19266 57000 -8425.9413 -8425.9413 -8501.7851 -8501.7851 293.52325 293.52325 23764.885 23764.885 -198.47305 -198.47305 Loop time of 9.49195 on 1 procs for 1000 steps with 2000 atoms Performance: 9.102 ns/day, 2.637 hours/ns, 105.352 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2749 | 9.2749 | 9.2749 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075779 | 0.075779 | 0.075779 | 0.0 | 0.80 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 1.35 Other | | 0.01338 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323606 ave 323606 max 323606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323606 Ave neighs/atom = 161.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.75889458389, Press = -3.80871411596546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8425.9413 -8425.9413 -8501.7851 -8501.7851 293.52325 293.52325 23764.885 23764.885 -198.47305 -198.47305 58000 -8428.4193 -8428.4193 -8503.2479 -8503.2479 289.59449 289.59449 23774.388 23774.388 -965.9283 -965.9283 Loop time of 9.41845 on 1 procs for 1000 steps with 2000 atoms Performance: 9.173 ns/day, 2.616 hours/ns, 106.175 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1799 | 9.1799 | 9.1799 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095647 | 0.095647 | 0.095647 | 0.0 | 1.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12967 | 0.12967 | 0.12967 | 0.0 | 1.38 Other | | 0.0132 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323468 ave 323468 max 323468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323468 Ave neighs/atom = 161.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.776391545824, Press = -3.12466152492864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8428.4193 -8428.4193 -8503.2479 -8503.2479 289.59449 289.59449 23774.388 23774.388 -965.9283 -965.9283 59000 -8422.4298 -8422.4298 -8501.4428 -8501.4428 305.78844 305.78844 23777.963 23777.963 -992.07591 -992.07591 Loop time of 9.18122 on 1 procs for 1000 steps with 2000 atoms Performance: 9.411 ns/day, 2.550 hours/ns, 108.918 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9811 | 8.9811 | 8.9811 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056535 | 0.056535 | 0.056535 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12999 | 0.12999 | 0.12999 | 0.0 | 1.42 Other | | 0.01352 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323238 ave 323238 max 323238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323238 Ave neighs/atom = 161.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.826283895243, Press = -3.08779310094397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8422.4298 -8422.4298 -8501.4428 -8501.4428 305.78844 305.78844 23777.963 23777.963 -992.07591 -992.07591 60000 -8427.6669 -8427.6669 -8503.1834 -8503.1834 292.25642 292.25642 23765.137 23765.137 -267.06892 -267.06892 Loop time of 9.34523 on 1 procs for 1000 steps with 2000 atoms Performance: 9.245 ns/day, 2.596 hours/ns, 107.006 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.127 | 9.127 | 9.127 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076541 | 0.076541 | 0.076541 | 0.0 | 0.82 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12833 | 0.12833 | 0.12833 | 0.0 | 1.37 Other | | 0.01334 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323044 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 161.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848576317415, Press = -2.56732854869805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8427.6669 -8427.6669 -8503.1834 -8503.1834 292.25642 292.25642 23765.137 23765.137 -267.06892 -267.06892 61000 -8424.3565 -8424.3565 -8501.1081 -8501.1081 297.03673 297.03673 23769.048 23769.048 -138.96579 -138.96579 Loop time of 10.4441 on 1 procs for 1000 steps with 2000 atoms Performance: 8.273 ns/day, 2.901 hours/ns, 95.748 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035345 | 0.035345 | 0.035345 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 1.04 Other | | 0.05364 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323328 ave 323328 max 323328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323328 Ave neighs/atom = 161.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.895558944645, Press = -2.11937367595713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8424.3565 -8424.3565 -8501.1081 -8501.1081 297.03673 297.03673 23769.048 23769.048 -138.96579 -138.96579 62000 -8426.0962 -8426.0962 -8500.878 -8500.878 289.41315 289.41315 23761.726 23761.726 356.83993 356.83993 Loop time of 8.04861 on 1 procs for 1000 steps with 2000 atoms Performance: 10.735 ns/day, 2.236 hours/ns, 124.245 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8695 | 7.8695 | 7.8695 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055828 | 0.055828 | 0.055828 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.089863 | 0.089863 | 0.089863 | 0.0 | 1.12 Other | | 0.03337 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323334 ave 323334 max 323334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323334 Ave neighs/atom = 161.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880078949159, Press = -1.58017879467831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8426.0962 -8426.0962 -8500.878 -8500.878 289.41315 289.41315 23761.726 23761.726 356.83993 356.83993 63000 -8427.184 -8427.184 -8503.3057 -8503.3057 294.59906 294.59906 23753.38 23753.38 595.54146 595.54146 Loop time of 9.50754 on 1 procs for 1000 steps with 2000 atoms Performance: 9.088 ns/day, 2.641 hours/ns, 105.180 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1997 | 9.1997 | 9.1997 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085372 | 0.085372 | 0.085372 | 0.0 | 0.90 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 1.78 Other | | 0.05359 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323504 ave 323504 max 323504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323504 Ave neighs/atom = 161.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855610978332, Press = -1.90147574468623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8427.184 -8427.184 -8503.3057 -8503.3057 294.59906 294.59906 23753.38 23753.38 595.54146 595.54146 64000 -8426.767 -8426.767 -8500.3412 -8500.3412 284.74007 284.74007 23752.859 23752.859 827.13815 827.13815 Loop time of 8.77453 on 1 procs for 1000 steps with 2000 atoms Performance: 9.847 ns/day, 2.437 hours/ns, 113.966 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5951 | 8.5951 | 8.5951 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055255 | 0.055255 | 0.055255 | 0.0 | 0.63 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11066 | 0.11066 | 0.11066 | 0.0 | 1.26 Other | | 0.01351 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323790 ave 323790 max 323790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323790 Ave neighs/atom = 161.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855491472534, Press = -1.90790063275425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8426.767 -8426.767 -8500.3412 -8500.3412 284.74007 284.74007 23752.859 23752.859 827.13815 827.13815 65000 -8429.0386 -8429.0386 -8504.0545 -8504.0545 290.31913 290.31913 23764.486 23764.486 -712.90551 -712.90551 Loop time of 9.83115 on 1 procs for 1000 steps with 2000 atoms Performance: 8.788 ns/day, 2.731 hours/ns, 101.717 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5426 | 9.5426 | 9.5426 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036938 | 0.036938 | 0.036938 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.20835 | 0.20835 | 0.20835 | 0.0 | 2.12 Other | | 0.04326 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323510 ave 323510 max 323510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323510 Ave neighs/atom = 161.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.86570235182, Press = -1.88463285340567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8429.0386 -8429.0386 -8504.0545 -8504.0545 290.31913 290.31913 23764.486 23764.486 -712.90551 -712.90551 66000 -8426.6334 -8426.6334 -8503.3396 -8503.3396 296.86073 296.86073 23761.709 23761.709 -92.543543 -92.543543 Loop time of 12.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 7.182 ns/day, 3.341 hours/ns, 83.130 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.803 | 11.803 | 11.803 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065198 | 0.065198 | 0.065198 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.06 Other | | 0.03332 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323366 ave 323366 max 323366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323366 Ave neighs/atom = 161.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85891747295, Press = -1.9457448730552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8426.6334 -8426.6334 -8503.3396 -8503.3396 296.86073 296.86073 23761.709 23761.709 -92.543543 -92.543543 67000 -8426.8679 -8426.8679 -8501.2738 -8501.2738 287.95832 287.95832 23767.147 23767.147 -282.69842 -282.69842 Loop time of 11.977 on 1 procs for 1000 steps with 2000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.493 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.712 | 11.712 | 11.712 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11706 | 0.11706 | 0.11706 | 0.0 | 0.98 Other | | 0.03315 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323440 ave 323440 max 323440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323440 Ave neighs/atom = 161.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.866735704006, Press = -2.09706451873838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8426.8679 -8426.8679 -8501.2738 -8501.2738 287.95832 287.95832 23767.147 23767.147 -282.69842 -282.69842 68000 -8427.2533 -8427.2533 -8502.0946 -8502.0946 289.64361 289.64361 23786.586 23786.586 -1804.5488 -1804.5488 Loop time of 12.0042 on 1 procs for 1000 steps with 2000 atoms Performance: 7.198 ns/day, 3.334 hours/ns, 83.304 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.687 | 11.687 | 11.687 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075236 | 0.075236 | 0.075236 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16874 | 0.16874 | 0.16874 | 0.0 | 1.41 Other | | 0.0734 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323116 ave 323116 max 323116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323116 Ave neighs/atom = 161.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861234327092, Press = -2.76060185016136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8427.2533 -8427.2533 -8502.0946 -8502.0946 289.64361 289.64361 23786.586 23786.586 -1804.5488 -1804.5488 69000 -8423.9302 -8423.9302 -8501.4045 -8501.4045 299.83347 299.83347 23810.998 23810.998 -3221.4021 -3221.4021 Loop time of 10.1146 on 1 procs for 1000 steps with 2000 atoms Performance: 8.542 ns/day, 2.810 hours/ns, 98.867 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9592 | 9.9592 | 9.9592 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034849 | 0.034849 | 0.034849 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10742 | 0.10742 | 0.10742 | 0.0 | 1.06 Other | | 0.01307 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322966 ave 322966 max 322966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322966 Ave neighs/atom = 161.483 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88504998645, Press = -2.59852416748331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8423.9302 -8423.9302 -8501.4045 -8501.4045 299.83347 299.83347 23810.998 23810.998 -3221.4021 -3221.4021 70000 -8426.9942 -8426.9942 -8503.9754 -8503.9754 297.92516 297.92516 23790.243 23790.243 -2031.8824 -2031.8824 Loop time of 10.9933 on 1 procs for 1000 steps with 2000 atoms Performance: 7.859 ns/day, 3.054 hours/ns, 90.965 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074857 | 0.074857 | 0.074857 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10737 | 0.10737 | 0.10737 | 0.0 | 0.98 Other | | 0.07304 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322438 ave 322438 max 322438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322438 Ave neighs/atom = 161.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908697700004, Press = -2.28866888290788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8426.9942 -8426.9942 -8503.9754 -8503.9754 297.92516 297.92516 23790.243 23790.243 -2031.8824 -2031.8824 71000 -8423.4208 -8423.4208 -8500.0945 -8500.0945 296.73498 296.73498 23783.376 23783.376 -711.85857 -711.85857 Loop time of 10.136 on 1 procs for 1000 steps with 2000 atoms Performance: 8.524 ns/day, 2.816 hours/ns, 98.658 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9392 | 9.9392 | 9.9392 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035407 | 0.035407 | 0.035407 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12828 | 0.12828 | 0.12828 | 0.0 | 1.27 Other | | 0.03314 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323210 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 161.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956017193494, Press = -1.96904817715161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8423.4208 -8423.4208 -8500.0945 -8500.0945 296.73498 296.73498 23783.376 23783.376 -711.85857 -711.85857 72000 -8427.653 -8427.653 -8502.8049 -8502.8049 290.84569 290.84569 23783.965 23783.965 -1463.5222 -1463.5222 Loop time of 10.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 8.440 ns/day, 2.844 hours/ns, 97.688 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.061 | 10.061 | 10.061 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034529 | 0.034529 | 0.034529 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 1.25 Other | | 0.01305 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323006 ave 323006 max 323006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323006 Ave neighs/atom = 161.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966669141236, Press = -1.74044634896687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8427.653 -8427.653 -8502.8049 -8502.8049 290.84569 290.84569 23783.965 23783.965 -1463.5222 -1463.5222 73000 -8426.4252 -8426.4252 -8504.8508 -8504.8508 303.51505 303.51505 23800.108 23800.108 -2778.563 -2778.563 Loop time of 10.7567 on 1 procs for 1000 steps with 2000 atoms Performance: 8.032 ns/day, 2.988 hours/ns, 92.965 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075737 | 0.075737 | 0.075737 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16944 | 0.16944 | 0.16944 | 0.0 | 1.58 Other | | 0.01289 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323110 ave 323110 max 323110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323110 Ave neighs/atom = 161.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981436447379, Press = -1.45975236109967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8426.4252 -8426.4252 -8504.8508 -8504.8508 303.51505 303.51505 23800.108 23800.108 -2778.563 -2778.563 74000 -8426.0261 -8426.0261 -8500.3625 -8500.3625 287.68982 287.68982 23827.714 23827.714 -3944.4647 -3944.4647 Loop time of 11.1895 on 1 procs for 1000 steps with 2000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.370 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.939 | 10.939 | 10.939 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036567 | 0.036567 | 0.036567 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20046 | 0.20046 | 0.20046 | 0.0 | 1.79 Other | | 0.01361 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323120 ave 323120 max 323120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323120 Ave neighs/atom = 161.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.971766515061, Press = -0.964835831190027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8426.0261 -8426.0261 -8500.3625 -8500.3625 287.68982 287.68982 23827.714 23827.714 -3944.4647 -3944.4647 75000 -8429.5897 -8429.5897 -8501.5454 -8501.5454 278.47621 278.47621 23784.014 23784.014 -1328.3328 -1328.3328 Loop time of 11.0834 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.225 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.752 | 10.752 | 10.752 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15461 | 0.15461 | 0.15461 | 0.0 | 1.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 1.11 Other | | 0.0534 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322094 ave 322094 max 322094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322094 Ave neighs/atom = 161.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.979969714845, Press = -1.37217470040188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8429.5897 -8429.5897 -8501.5454 -8501.5454 278.47621 278.47621 23784.014 23784.014 -1328.3328 -1328.3328 76000 -8425.578 -8425.578 -8501.8561 -8501.8561 295.20396 295.20396 23785.354 23785.354 -1402.4953 -1402.4953 Loop time of 10.5316 on 1 procs for 1000 steps with 2000 atoms Performance: 8.204 ns/day, 2.925 hours/ns, 94.952 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.304 | 10.304 | 10.304 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069619 | 0.069619 | 0.069619 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14486 | 0.14486 | 0.14486 | 0.0 | 1.38 Other | | 0.01318 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323260 ave 323260 max 323260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323260 Ave neighs/atom = 161.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.951137995566, Press = -1.42999030222301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8425.578 -8425.578 -8501.8561 -8501.8561 295.20396 295.20396 23785.354 23785.354 -1402.4953 -1402.4953 77000 -8430.5182 -8430.5182 -8504.9123 -8504.9123 287.91288 287.91288 23775.076 23775.076 -1091.0825 -1091.0825 Loop time of 10.4968 on 1 procs for 1000 steps with 2000 atoms Performance: 8.231 ns/day, 2.916 hours/ns, 95.267 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 10.25 | 10.25 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046194 | 0.046194 | 0.046194 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1676 | 0.1676 | 0.1676 | 0.0 | 1.60 Other | | 0.03315 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323086 ave 323086 max 323086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323086 Ave neighs/atom = 161.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938054136613, Press = -1.57385267929333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8430.5182 -8430.5182 -8504.9123 -8504.9123 287.91288 287.91288 23775.076 23775.076 -1091.0825 -1091.0825 78000 -8426.375 -8426.375 -8501.9156 -8501.9156 292.34978 292.34978 23791.54 23791.54 -1812.7582 -1812.7582 Loop time of 9.51172 on 1 procs for 1000 steps with 2000 atoms Performance: 9.084 ns/day, 2.642 hours/ns, 105.133 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2786 | 9.2786 | 9.2786 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035625 | 0.035625 | 0.035625 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16424 | 0.16424 | 0.16424 | 0.0 | 1.73 Other | | 0.03319 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323784 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 161.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.908310166988, Press = -0.991646208369823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8426.375 -8426.375 -8501.9156 -8501.9156 292.34978 292.34978 23791.54 23791.54 -1812.7582 -1812.7582 79000 -8427.5369 -8427.5369 -8503.5749 -8503.5749 294.27494 294.27494 23794.922 23794.922 -2466.2256 -2466.2256 Loop time of 9.75762 on 1 procs for 1000 steps with 2000 atoms Performance: 8.855 ns/day, 2.710 hours/ns, 102.484 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5604 | 9.5604 | 9.5604 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055146 | 0.055146 | 0.055146 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 1.32 Other | | 0.01345 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323160 ave 323160 max 323160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323160 Ave neighs/atom = 161.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912834863397, Press = -0.00487107246399086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8427.5369 -8427.5369 -8503.5749 -8503.5749 294.27494 294.27494 23794.922 23794.922 -2466.2256 -2466.2256 80000 -8425.9529 -8425.9529 -8502.0161 -8502.0161 294.37246 294.37246 23774.029 23774.029 -823.65083 -823.65083 Loop time of 8.75243 on 1 procs for 1000 steps with 2000 atoms Performance: 9.872 ns/day, 2.431 hours/ns, 114.254 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5356 | 8.5356 | 8.5356 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065217 | 0.065217 | 0.065217 | 0.0 | 0.75 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12829 | 0.12829 | 0.12829 | 0.0 | 1.47 Other | | 0.02332 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322888 ave 322888 max 322888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322888 Ave neighs/atom = 161.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927292818166, Press = -0.59654765240159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8425.9529 -8425.9529 -8502.0161 -8502.0161 294.37246 294.37246 23774.029 23774.029 -823.65083 -823.65083 81000 -8429.741 -8429.741 -8503.2103 -8503.2103 284.33387 284.33387 23766.502 23766.502 -453.49097 -453.49097 Loop time of 8.61891 on 1 procs for 1000 steps with 2000 atoms Performance: 10.024 ns/day, 2.394 hours/ns, 116.024 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4811 | 8.4811 | 8.4811 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036001 | 0.036001 | 0.036001 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089 | 0.089 | 0.089 | 0.0 | 1.03 Other | | 0.01281 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323134 ave 323134 max 323134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323134 Ave neighs/atom = 161.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.938048838204, Press = -0.785454230892139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8429.741 -8429.741 -8503.2103 -8503.2103 284.33387 284.33387 23766.502 23766.502 -453.49097 -453.49097 82000 -8425.3599 -8425.3599 -8502.0446 -8502.0446 296.77789 296.77789 23774.227 23774.227 -473.45126 -473.45126 Loop time of 9.20111 on 1 procs for 1000 steps with 2000 atoms Performance: 9.390 ns/day, 2.556 hours/ns, 108.682 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0022 | 9.0022 | 9.0022 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.13017 | 0.13017 | 0.13017 | 0.0 | 1.41 Other | | 0.03313 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323468 ave 323468 max 323468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323468 Ave neighs/atom = 161.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.9107583327, Press = -0.650143476266861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8425.3599 -8425.3599 -8502.0446 -8502.0446 296.77789 296.77789 23774.227 23774.227 -473.45126 -473.45126 83000 -8431.8457 -8431.8457 -8502.8187 -8502.8187 274.67294 274.67294 23764.529 23764.529 -210.57242 -210.57242 Loop time of 8.40279 on 1 procs for 1000 steps with 2000 atoms Performance: 10.282 ns/day, 2.334 hours/ns, 119.008 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2059 | 8.2059 | 8.2059 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055368 | 0.055368 | 0.055368 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 1.29 Other | | 0.03343 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323246 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 161.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.896567347607, Press = -0.26275649060163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8431.8457 -8431.8457 -8502.8187 -8502.8187 274.67294 274.67294 23764.529 23764.529 -210.57242 -210.57242 84000 -8425.2808 -8425.2808 -8502.3321 -8502.3321 298.19675 298.19675 23775.482 23775.482 -597.69743 -597.69743 Loop time of 10.498 on 1 procs for 1000 steps with 2000 atoms Performance: 8.230 ns/day, 2.916 hours/ns, 95.256 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.26 | 10.26 | 10.26 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035199 | 0.035199 | 0.035199 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14931 | 0.14931 | 0.14931 | 0.0 | 1.42 Other | | 0.05389 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323874 ave 323874 max 323874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323874 Ave neighs/atom = 161.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879804692685, Press = 0.482073832155316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8425.2808 -8425.2808 -8502.3321 -8502.3321 298.19675 298.19675 23775.482 23775.482 -597.69743 -597.69743 85000 -8424.042 -8424.042 -8499.4944 -8499.4944 292.00864 292.00864 23766.851 23766.851 403.94376 403.94376 Loop time of 10.1166 on 1 procs for 1000 steps with 2000 atoms Performance: 8.540 ns/day, 2.810 hours/ns, 98.847 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8977 | 9.8977 | 9.8977 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076281 | 0.076281 | 0.076281 | 0.0 | 0.75 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12944 | 0.12944 | 0.12944 | 0.0 | 1.28 Other | | 0.01316 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323472 ave 323472 max 323472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323472 Ave neighs/atom = 161.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.880918806054, Press = -0.530157462271749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8424.042 -8424.042 -8499.4944 -8499.4944 292.00864 292.00864 23766.851 23766.851 403.94376 403.94376 86000 -8426.4919 -8426.4919 -8500.6653 -8500.6653 287.05863 287.05863 23759.346 23759.346 669.14505 669.14505 Loop time of 11.382 on 1 procs for 1000 steps with 2000 atoms Performance: 7.591 ns/day, 3.162 hours/ns, 87.858 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035241 | 0.035241 | 0.035241 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20959 | 0.20959 | 0.20959 | 0.0 | 1.84 Other | | 0.01298 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323504 ave 323504 max 323504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323504 Ave neighs/atom = 161.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.903690965494, Press = -0.826190142059932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8426.4919 -8426.4919 -8500.6653 -8500.6653 287.05863 287.05863 23759.346 23759.346 669.14505 669.14505 87000 -8423.3373 -8423.3373 -8500.8654 -8500.8654 300.04176 300.04176 23766.358 23766.358 280.97774 280.97774 Loop time of 11.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 7.305 ns/day, 3.285 hours/ns, 84.550 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.571 | 11.571 | 11.571 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056453 | 0.056453 | 0.056453 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 1.41 Other | | 0.03312 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323388 ave 323388 max 323388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323388 Ave neighs/atom = 161.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.910353508298, Press = -1.06106500113291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8423.3373 -8423.3373 -8500.8654 -8500.8654 300.04176 300.04176 23766.358 23766.358 280.97774 280.97774 88000 -8426.7479 -8426.7479 -8501.5898 -8501.5898 289.64587 289.64587 23762.833 23762.833 320.88383 320.88383 Loop time of 11.9195 on 1 procs for 1000 steps with 2000 atoms Performance: 7.249 ns/day, 3.311 hours/ns, 83.896 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074299 | 0.074299 | 0.074299 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087653 | 0.087653 | 0.087653 | 0.0 | 0.74 Other | | 0.01277 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323438 ave 323438 max 323438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323438 Ave neighs/atom = 161.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948773991903, Press = -0.899121875172992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8426.7479 -8426.7479 -8501.5898 -8501.5898 289.64587 289.64587 23762.833 23762.833 320.88383 320.88383 89000 -8425.6942 -8425.6942 -8503.1748 -8503.1748 299.85808 299.85808 23756.987 23756.987 574.21442 574.21442 Loop time of 11.9488 on 1 procs for 1000 steps with 2000 atoms Performance: 7.231 ns/day, 3.319 hours/ns, 83.691 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.694 | 11.694 | 11.694 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074618 | 0.074618 | 0.074618 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14711 | 0.14711 | 0.14711 | 0.0 | 1.23 Other | | 0.0329 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323634 ave 323634 max 323634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323634 Ave neighs/atom = 161.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.960093446731, Press = -0.541003904443722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8425.6942 -8425.6942 -8503.1748 -8503.1748 299.85808 299.85808 23756.987 23756.987 574.21442 574.21442 90000 -8427.3132 -8427.3132 -8500.5132 -8500.5132 283.29173 283.29173 23748.065 23748.065 1198.2292 1198.2292 Loop time of 12.5636 on 1 procs for 1000 steps with 2000 atoms Performance: 6.877 ns/day, 3.490 hours/ns, 79.595 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033982 | 0.033982 | 0.033982 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16665 | 0.16665 | 0.16665 | 0.0 | 1.33 Other | | 0.03254 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324058 ave 324058 max 324058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324058 Ave neighs/atom = 162.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966579770022, Press = -0.527327297162614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8427.3132 -8427.3132 -8500.5132 -8500.5132 283.29173 283.29173 23748.065 23748.065 1198.2292 1198.2292 91000 -8428.6516 -8428.6516 -8503.5881 -8503.5881 290.01234 290.01234 23742.591 23742.591 1394.2404 1394.2404 Loop time of 13.7806 on 1 procs for 1000 steps with 2000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.566 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.343 | 13.343 | 13.343 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093947 | 0.093947 | 0.093947 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2903 | 0.2903 | 0.2903 | 0.0 | 2.11 Other | | 0.05308 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323874 ave 323874 max 323874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323874 Ave neighs/atom = 161.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932502015369, Press = -0.444965950584574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8428.6516 -8428.6516 -8503.5881 -8503.5881 290.01234 290.01234 23742.591 23742.591 1394.2404 1394.2404 92000 -8426.0681 -8426.0681 -8503.1386 -8503.1386 298.27086 298.27086 23745.631 23745.631 1249.4002 1249.4002 Loop time of 13.571 on 1 procs for 1000 steps with 2000 atoms Performance: 6.367 ns/day, 3.770 hours/ns, 73.687 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094301 | 0.094301 | 0.094301 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14716 | 0.14716 | 0.14716 | 0.0 | 1.08 Other | | 0.03317 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324258 ave 324258 max 324258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324258 Ave neighs/atom = 162.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.925465703972, Press = -0.474954770226841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8426.0681 -8426.0681 -8503.1386 -8503.1386 298.27086 298.27086 23745.631 23745.631 1249.4002 1249.4002 93000 -8424.6896 -8424.6896 -8501.1894 -8501.1894 296.06193 296.06193 23739.726 23739.726 1893.7703 1893.7703 Loop time of 13.1723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.559 ns/day, 3.659 hours/ns, 75.917 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11395 | 0.11395 | 0.11395 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20695 | 0.20695 | 0.20695 | 0.0 | 1.57 Other | | 0.03294 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324240 ave 324240 max 324240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324240 Ave neighs/atom = 162.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918494265655, Press = -0.214940138477287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8424.6896 -8424.6896 -8501.1894 -8501.1894 296.06193 296.06193 23739.726 23739.726 1893.7703 1893.7703 94000 -8427.1015 -8427.1015 -8501.9741 -8501.9741 289.76448 289.76448 23728.174 23728.174 2446.5917 2446.5917 Loop time of 13.3649 on 1 procs for 1000 steps with 2000 atoms Performance: 6.465 ns/day, 3.712 hours/ns, 74.823 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077156 | 0.077156 | 0.077156 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.95 Other | | 0.0531 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324030 ave 324030 max 324030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324030 Ave neighs/atom = 162.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.944294289595, Press = -0.273097643871182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8427.1015 -8427.1015 -8501.9741 -8501.9741 289.76448 289.76448 23728.174 23728.174 2446.5917 2446.5917 95000 -8421.8193 -8421.8193 -8501.0589 -8501.0589 306.6655 306.6655 23753.195 23753.195 1110.7749 1110.7749 Loop time of 13.7613 on 1 procs for 1000 steps with 2000 atoms Performance: 6.278 ns/day, 3.823 hours/ns, 72.668 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.442 | 13.442 | 13.442 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055091 | 0.055091 | 0.055091 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19024 | 0.19024 | 0.19024 | 0.0 | 1.38 Other | | 0.07398 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324324 ave 324324 max 324324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324324 Ave neighs/atom = 162.162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972866265657, Press = -0.868934482641049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8421.8193 -8421.8193 -8501.0589 -8501.0589 306.6655 306.6655 23753.195 23753.195 1110.7749 1110.7749 96000 -8427.5587 -8427.5587 -8502.2368 -8502.2368 289.01171 289.01171 23750.715 23750.715 883.2659 883.2659 Loop time of 13.7778 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.581 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.447 | 13.447 | 13.447 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096581 | 0.096581 | 0.096581 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18983 | 0.18983 | 0.18983 | 0.0 | 1.38 Other | | 0.04413 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323690 ave 323690 max 323690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323690 Ave neighs/atom = 161.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.989350674211, Press = -0.82753310685403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8427.5587 -8427.5587 -8502.2368 -8502.2368 289.01171 289.01171 23750.715 23750.715 883.2659 883.2659 97000 -8426.2698 -8426.2698 -8504.7412 -8504.7412 303.69278 303.69278 23749.084 23749.084 655.71512 655.71512 Loop time of 13.3373 on 1 procs for 1000 steps with 2000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.978 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.041 | 13.041 | 13.041 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058433 | 0.058433 | 0.058433 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.213 | 0.213 | 0.213 | 0.0 | 1.60 Other | | 0.02516 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323954 ave 323954 max 323954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323954 Ave neighs/atom = 161.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.007925565546, Press = -0.771914054038894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8426.2698 -8426.2698 -8504.7412 -8504.7412 303.69278 303.69278 23749.084 23749.084 655.71512 655.71512 98000 -8422.158 -8422.158 -8500.2092 -8500.2092 302.06629 302.06629 23714.518 23714.518 3742.2515 3742.2515 Loop time of 12.2324 on 1 procs for 1000 steps with 2000 atoms Performance: 7.063 ns/day, 3.398 hours/ns, 81.750 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.933 | 11.933 | 11.933 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055693 | 0.055693 | 0.055693 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17047 | 0.17047 | 0.17047 | 0.0 | 1.39 Other | | 0.07343 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323972 ave 323972 max 323972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323972 Ave neighs/atom = 161.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003446068192, Press = -0.452880642521128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8422.158 -8422.158 -8500.2092 -8500.2092 302.06629 302.06629 23714.518 23714.518 3742.2515 3742.2515 99000 -8428.0477 -8428.0477 -8502.6589 -8502.6589 288.75322 288.75322 23691.72 23691.72 4738.9668 4738.9668 Loop time of 12.1571 on 1 procs for 1000 steps with 2000 atoms Performance: 7.107 ns/day, 3.377 hours/ns, 82.256 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.86 | 11.86 | 11.86 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075214 | 0.075214 | 0.075214 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 1.55 Other | | 0.03342 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324472 ave 324472 max 324472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324472 Ave neighs/atom = 162.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.013759166338, Press = -0.674280630673667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8428.0477 -8428.0477 -8502.6589 -8502.6589 288.75322 288.75322 23691.72 23691.72 4738.9668 4738.9668 100000 -8426.5454 -8426.5454 -8502.2192 -8502.2192 292.86551 292.86551 23731.968 23731.968 2105.7698 2105.7698 Loop time of 12.1547 on 1 procs for 1000 steps with 2000 atoms Performance: 7.108 ns/day, 3.376 hours/ns, 82.273 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085176 | 0.085176 | 0.085176 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 1.21 Other | | 0.01323 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324834 ave 324834 max 324834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324834 Ave neighs/atom = 162.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.008502851864, Press = -0.700765479423413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8426.5454 -8426.5454 -8502.2192 -8502.2192 292.86551 292.86551 23731.968 23731.968 2105.7698 2105.7698 101000 -8426.9403 -8426.9403 -8504.01 -8504.01 298.26777 298.26777 23725.674 23725.674 2328.8542 2328.8542 Loop time of 11.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.223 ns/day, 3.323 hours/ns, 83.604 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.765 | 11.765 | 11.765 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035094 | 0.035094 | 0.035094 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12759 | 0.12759 | 0.12759 | 0.0 | 1.07 Other | | 0.03295 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324226 ave 324226 max 324226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324226 Ave neighs/atom = 162.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983582865494, Press = -0.605574655946831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8426.9403 -8426.9403 -8504.01 -8504.01 298.26777 298.26777 23725.674 23725.674 2328.8542 2328.8542 102000 -8428.5796 -8428.5796 -8504.9959 -8504.9959 295.73901 295.73901 23720.005 23720.005 2329.5252 2329.5252 Loop time of 11.925 on 1 procs for 1000 steps with 2000 atoms Performance: 7.245 ns/day, 3.312 hours/ns, 83.858 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.57 | 11.57 | 11.57 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074166 | 0.074166 | 0.074166 | 0.0 | 0.62 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.20712 | 0.20712 | 0.20712 | 0.0 | 1.74 Other | | 0.07334 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324514 ave 324514 max 324514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324514 Ave neighs/atom = 162.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.976533709032, Press = -0.756043781369246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8428.5796 -8428.5796 -8504.9959 -8504.9959 295.73901 295.73901 23720.005 23720.005 2329.5252 2329.5252 103000 -8425.5932 -8425.5932 -8500.8257 -8500.8257 291.15764 291.15764 23739.678 23739.678 1751.0029 1751.0029 Loop time of 11.9424 on 1 procs for 1000 steps with 2000 atoms Performance: 7.235 ns/day, 3.317 hours/ns, 83.735 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074415 | 0.074415 | 0.074415 | 0.0 | 0.62 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.087585 | 0.087585 | 0.087585 | 0.0 | 0.73 Other | | 0.01299 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324674 ave 324674 max 324674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324674 Ave neighs/atom = 162.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.972858505333, Press = -0.992017513747158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8425.5932 -8425.5932 -8500.8257 -8500.8257 291.15764 291.15764 23739.678 23739.678 1751.0029 1751.0029 104000 -8426.4925 -8426.4925 -8500.7705 -8500.7705 287.46372 287.46372 23747.96 23747.96 978.32998 978.32998 Loop time of 12.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.194 ns/day, 3.336 hours/ns, 83.270 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 1.22 Other | | 0.01289 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323698 ave 323698 max 323698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323698 Ave neighs/atom = 161.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.007383935972, Press = -1.11312186842964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8426.4925 -8426.4925 -8500.7705 -8500.7705 287.46372 287.46372 23747.96 23747.96 978.32998 978.32998 105000 -8425.6703 -8425.6703 -8501.9545 -8501.9545 295.22791 295.22791 23758.444 23758.444 181.7595 181.7595 Loop time of 11.9057 on 1 procs for 1000 steps with 2000 atoms Performance: 7.257 ns/day, 3.307 hours/ns, 83.993 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.632 | 11.632 | 11.632 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07451 | 0.07451 | 0.07451 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18613 | 0.18613 | 0.18613 | 0.0 | 1.56 Other | | 0.01287 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323804 ave 323804 max 323804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323804 Ave neighs/atom = 161.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.012069585308, Press = -1.27030342903826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8425.6703 -8425.6703 -8501.9545 -8501.9545 295.22791 295.22791 23758.444 23758.444 181.7595 181.7595 106000 -8425.7572 -8425.7572 -8501.8528 -8501.8528 294.49787 294.49787 23768.316 23768.316 -517.6945 -517.6945 Loop time of 11.998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.201 ns/day, 3.333 hours/ns, 83.347 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055335 | 0.055335 | 0.055335 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18684 | 0.18684 | 0.18684 | 0.0 | 1.56 Other | | 0.03313 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323662 ave 323662 max 323662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323662 Ave neighs/atom = 161.831 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.043504680629, Press = -1.20268229791271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8425.7572 -8425.7572 -8501.8528 -8501.8528 294.49787 294.49787 23768.316 23768.316 -517.6945 -517.6945 107000 -8428.8707 -8428.8707 -8502.5543 -8502.5543 285.16319 285.16319 23755.352 23755.352 139.32056 139.32056 Loop time of 12.1748 on 1 procs for 1000 steps with 2000 atoms Performance: 7.097 ns/day, 3.382 hours/ns, 82.137 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.894 | 11.894 | 11.894 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09596 | 0.09596 | 0.09596 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17155 | 0.17155 | 0.17155 | 0.0 | 1.41 Other | | 0.01361 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323194 ave 323194 max 323194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323194 Ave neighs/atom = 161.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.037401610434, Press = -1.01665003778381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8428.8707 -8428.8707 -8502.5543 -8502.5543 285.16319 285.16319 23755.352 23755.352 139.32056 139.32056 108000 -8424.1068 -8424.1068 -8502.4411 -8502.4411 303.16169 303.16169 23757.84 23757.84 424.8659 424.8659 Loop time of 11.9553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.227 ns/day, 3.321 hours/ns, 83.645 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.679 | 11.679 | 11.679 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087676 | 0.087676 | 0.087676 | 0.0 | 0.73 Other | | 0.07332 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323590 ave 323590 max 323590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323590 Ave neighs/atom = 161.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.04569764721, Press = -0.960899173992372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8424.1068 -8424.1068 -8502.4411 -8502.4411 303.16169 303.16169 23757.84 23757.84 424.8659 424.8659 109000 -8427.8648 -8427.8648 -8503.7638 -8503.7638 293.73705 293.73705 23744.523 23744.523 1022.7844 1022.7844 Loop time of 11.9763 on 1 procs for 1000 steps with 2000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.498 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.611 | 11.611 | 11.611 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074767 | 0.074767 | 0.074767 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23777 | 0.23777 | 0.23777 | 0.0 | 1.99 Other | | 0.05305 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323682 ave 323682 max 323682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323682 Ave neighs/atom = 161.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.063540762057, Press = -0.781603831441914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8427.8648 -8427.8648 -8503.7638 -8503.7638 293.73705 293.73705 23744.523 23744.523 1022.7844 1022.7844 110000 -8425.5856 -8425.5856 -8502.1922 -8502.1922 296.47536 296.47536 23733.438 23733.438 1877.3245 1877.3245 Loop time of 12.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 7.180 ns/day, 3.343 hours/ns, 83.104 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.734 | 11.734 | 11.734 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11551 | 0.11551 | 0.11551 | 0.0 | 0.96 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16835 | 0.16835 | 0.16835 | 0.0 | 1.40 Other | | 0.01561 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324138 ave 324138 max 324138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324138 Ave neighs/atom = 162.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.088835472404, Press = -0.77823780512408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8425.5856 -8425.5856 -8502.1922 -8502.1922 296.47536 296.47536 23733.438 23733.438 1877.3245 1877.3245 111000 -8424.9561 -8424.9561 -8500.7037 -8500.7037 293.15103 293.15103 23721.817 23721.817 2765.9635 2765.9635 Loop time of 11.9223 on 1 procs for 1000 steps with 2000 atoms Performance: 7.247 ns/day, 3.312 hours/ns, 83.876 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18681 | 0.18681 | 0.18681 | 0.0 | 1.57 Other | | 0.01287 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324030 ave 324030 max 324030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324030 Ave neighs/atom = 162.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.091527346481, Press = -0.963779850392551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8424.9561 -8424.9561 -8500.7037 -8500.7037 293.15103 293.15103 23721.817 23721.817 2765.9635 2765.9635 112000 -8428.1727 -8428.1727 -8503.148 -8503.148 290.16222 290.16222 23721.405 23721.405 2463.6458 2463.6458 Loop time of 10.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.168 ns/day, 2.938 hours/ns, 94.534 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.304 | 10.304 | 10.304 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094609 | 0.094609 | 0.094609 | 0.0 | 0.89 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16688 | 0.16688 | 0.16688 | 0.0 | 1.58 Other | | 0.01319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323940 ave 323940 max 323940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323940 Ave neighs/atom = 161.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.101289137768, Press = -0.987072651991018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8428.1727 -8428.1727 -8503.148 -8503.148 290.16222 290.16222 23721.405 23721.405 2463.6458 2463.6458 113000 -8425.5793 -8425.5793 -8503.319 -8503.319 300.86079 300.86079 23723.459 23723.459 2607.0253 2607.0253 Loop time of 8.28573 on 1 procs for 1000 steps with 2000 atoms Performance: 10.428 ns/day, 2.302 hours/ns, 120.689 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0687 | 8.0687 | 8.0687 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061029 | 0.061029 | 0.061029 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14302 | 0.14302 | 0.14302 | 0.0 | 1.73 Other | | 0.01296 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324498 ave 324498 max 324498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324498 Ave neighs/atom = 162.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089137255721, Press = -0.998689655367476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8425.5793 -8425.5793 -8503.319 -8503.319 300.86079 300.86079 23723.459 23723.459 2607.0253 2607.0253 114000 -8429.7228 -8429.7228 -8503.7632 -8503.7632 286.54373 286.54373 23705.802 23705.802 3592.2147 3592.2147 Loop time of 10.6177 on 1 procs for 1000 steps with 2000 atoms Performance: 8.137 ns/day, 2.949 hours/ns, 94.182 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.44 | 10.44 | 10.44 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10944 | 0.10944 | 0.10944 | 0.0 | 1.03 Other | | 0.03337 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324640 ave 324640 max 324640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324640 Ave neighs/atom = 162.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.080685028242, Press = -1.10286760266397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8429.7228 -8429.7228 -8503.7632 -8503.7632 286.54373 286.54373 23705.802 23705.802 3592.2147 3592.2147 115000 -8425.466 -8425.466 -8502.0276 -8502.0276 296.30159 296.30159 23730.722 23730.722 2086.0259 2086.0259 Loop time of 11.8241 on 1 procs for 1000 steps with 2000 atoms Performance: 7.307 ns/day, 3.284 hours/ns, 84.573 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.51 | 11.51 | 11.51 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093995 | 0.093995 | 0.093995 | 0.0 | 0.79 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20669 | 0.20669 | 0.20669 | 0.0 | 1.75 Other | | 0.01316 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324872 ave 324872 max 324872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324872 Ave neighs/atom = 162.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.063141251296, Press = -0.954132167431766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8425.466 -8425.466 -8502.0276 -8502.0276 296.30159 296.30159 23730.722 23730.722 2086.0259 2086.0259 116000 -8424.6433 -8424.6433 -8500.5406 -8500.5406 293.73041 293.73041 23748.663 23748.663 1296.9366 1296.9366 Loop time of 11.9782 on 1 procs for 1000 steps with 2000 atoms Performance: 7.213 ns/day, 3.327 hours/ns, 83.485 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.695 | 11.695 | 11.695 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034014 | 0.034014 | 0.034014 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23653 | 0.23653 | 0.23653 | 0.0 | 1.97 Other | | 0.01304 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323818 ave 323818 max 323818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323818 Ave neighs/atom = 161.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.056230526753, Press = -0.968802108695434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8424.6433 -8424.6433 -8500.5406 -8500.5406 293.73041 293.73041 23748.663 23748.663 1296.9366 1296.9366 117000 -8428.4918 -8428.4918 -8501.7404 -8501.7404 283.47982 283.47982 23745.468 23745.468 956.1367 956.1367 Loop time of 12.1518 on 1 procs for 1000 steps with 2000 atoms Performance: 7.110 ns/day, 3.376 hours/ns, 82.292 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074148 | 0.074148 | 0.074148 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21469 | 0.21469 | 0.21469 | 0.0 | 1.77 Other | | 0.01313 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323818 ave 323818 max 323818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323818 Ave neighs/atom = 161.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.075172863319, Press = -1.02841853158704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8428.4918 -8428.4918 -8501.7404 -8501.7404 283.47982 283.47982 23745.468 23745.468 956.1367 956.1367 118000 -8425.721 -8425.721 -8501.7963 -8501.7963 294.41935 294.41935 23753.546 23753.546 710.98213 710.98213 Loop time of 14.0463 on 1 procs for 1000 steps with 2000 atoms Performance: 6.151 ns/day, 3.902 hours/ns, 71.193 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074648 | 0.074648 | 0.074648 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2473 | 0.2473 | 0.2473 | 0.0 | 1.76 Other | | 0.0129 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323834 ave 323834 max 323834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323834 Ave neighs/atom = 161.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.083043344347, Press = -1.16426318467358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8425.721 -8425.721 -8501.7963 -8501.7963 294.41935 294.41935 23753.546 23753.546 710.98213 710.98213 119000 -8428.2013 -8428.2013 -8503.9262 -8503.9262 293.06306 293.06306 23737.294 23737.294 1270.0658 1270.0658 Loop time of 13.5285 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.918 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.205 | 13.205 | 13.205 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074043 | 0.074043 | 0.074043 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 1.23 Other | | 0.08288 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323634 ave 323634 max 323634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323634 Ave neighs/atom = 161.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10639789124, Press = -1.62221788127023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8428.2013 -8428.2013 -8503.9262 -8503.9262 293.06306 293.06306 23737.294 23737.294 1270.0658 1270.0658 120000 -8424.5433 -8424.5433 -8502.687 -8502.687 302.42403 302.42403 23756.724 23756.724 398.94557 398.94557 Loop time of 12.2692 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.505 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05589 | 0.05589 | 0.05589 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18906 | 0.18906 | 0.18906 | 0.0 | 1.54 Other | | 0.05382 | | | 0.44 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324106 ave 324106 max 324106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324106 Ave neighs/atom = 162.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116620117681, Press = -1.5792179900448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8424.5433 -8424.5433 -8502.687 -8502.687 302.42403 302.42403 23756.724 23756.724 398.94557 398.94557 121000 -8428.1161 -8428.1161 -8502.3046 -8502.3046 287.11718 287.11718 23755.081 23755.081 483.67074 483.67074 Loop time of 12.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.807 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078266 | 0.078266 | 0.078266 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20064 | 0.20064 | 0.20064 | 0.0 | 1.56 Other | | 0.01312 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323652 ave 323652 max 323652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323652 Ave neighs/atom = 161.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.109862024209, Press = -1.17369105825134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8428.1161 -8428.1161 -8502.3046 -8502.3046 287.11718 287.11718 23755.081 23755.081 483.67074 483.67074 122000 -8426.3208 -8426.3208 -8500.9488 -8500.9488 288.8181 288.8181 23758.389 23758.389 393.52631 393.52631 Loop time of 13.6424 on 1 procs for 1000 steps with 2000 atoms Performance: 6.333 ns/day, 3.790 hours/ns, 73.301 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.328 | 13.328 | 13.328 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11449 | 0.11449 | 0.11449 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16701 | 0.16701 | 0.16701 | 0.0 | 1.22 Other | | 0.03308 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323842 ave 323842 max 323842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323842 Ave neighs/atom = 161.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.095323944412, Press = -1.22496242538613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8426.3208 -8426.3208 -8500.9488 -8500.9488 288.8181 288.8181 23758.389 23758.389 393.52631 393.52631 123000 -8427.0125 -8427.0125 -8501.2343 -8501.2343 287.24615 287.24615 23753.793 23753.793 552.04708 552.04708 Loop time of 13.142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.574 ns/day, 3.651 hours/ns, 76.092 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094848 | 0.094848 | 0.094848 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19322 | 0.19322 | 0.19322 | 0.0 | 1.47 Other | | 0.03326 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323512 ave 323512 max 323512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323512 Ave neighs/atom = 161.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.075134635057, Press = -1.01108060761617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8427.0125 -8427.0125 -8501.2343 -8501.2343 287.24615 287.24615 23753.793 23753.793 552.04708 552.04708 124000 -8427.9437 -8427.9437 -8503.7524 -8503.7524 293.38732 293.38732 23757.146 23757.146 25.703517 25.703517 Loop time of 13.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.635 ns/day, 3.617 hours/ns, 76.796 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.766 | 12.766 | 12.766 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074084 | 0.074084 | 0.074084 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1682 | 0.1682 | 0.1682 | 0.0 | 1.29 Other | | 0.01323 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323644 ave 323644 max 323644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323644 Ave neighs/atom = 161.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.082217756021, Press = -1.14826284762504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8427.9437 -8427.9437 -8503.7524 -8503.7524 293.38732 293.38732 23757.146 23757.146 25.703517 25.703517 125000 -8424.9011 -8424.9011 -8503.2258 -8503.2258 303.12467 303.12467 23774.865 23774.865 -986.57239 -986.57239 Loop time of 13.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 6.592 ns/day, 3.641 hours/ns, 76.294 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.821 | 12.821 | 12.821 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045716 | 0.045716 | 0.045716 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18708 | 0.18708 | 0.18708 | 0.0 | 1.43 Other | | 0.05307 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323844 ave 323844 max 323844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323844 Ave neighs/atom = 161.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.105645227864, Press = -1.15112470913558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8424.9011 -8424.9011 -8503.2258 -8503.2258 303.12467 303.12467 23774.865 23774.865 -986.57239 -986.57239 126000 -8425.5877 -8425.5877 -8500.0762 -8500.0762 288.27832 288.27832 23786.515 23786.515 -1430.7797 -1430.7797 Loop time of 13.825 on 1 procs for 1000 steps with 2000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.333 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.49 | 13.49 | 13.49 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094891 | 0.094891 | 0.094891 | 0.0 | 0.69 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22701 | 0.22701 | 0.22701 | 0.0 | 1.64 Other | | 0.01316 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323742 ave 323742 max 323742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323742 Ave neighs/atom = 161.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114350735495, Press = -1.40490317796263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8425.5877 -8425.5877 -8500.0762 -8500.0762 288.27832 288.27832 23786.515 23786.515 -1430.7797 -1430.7797 127000 -8426.9588 -8426.9588 -8502.3994 -8502.3994 291.96258 291.96258 23800.899 23800.899 -2711.8051 -2711.8051 Loop time of 13.5436 on 1 procs for 1000 steps with 2000 atoms Performance: 6.379 ns/day, 3.762 hours/ns, 73.836 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 1.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16673 | 0.16673 | 0.16673 | 0.0 | 1.23 Other | | 0.01276 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323050 ave 323050 max 323050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323050 Ave neighs/atom = 161.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.131658590675, Press = -1.42710739605121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8426.9588 -8426.9588 -8502.3994 -8502.3994 291.96258 291.96258 23800.899 23800.899 -2711.8051 -2711.8051 128000 -8425.4039 -8425.4039 -8502.4938 -8502.4938 298.34584 298.34584 23792.486 23792.486 -1969.401 -1969.401 Loop time of 13.4497 on 1 procs for 1000 steps with 2000 atoms Performance: 6.424 ns/day, 3.736 hours/ns, 74.351 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.127 | 13.127 | 13.127 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074298 | 0.074298 | 0.074298 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19415 | 0.19415 | 0.19415 | 0.0 | 1.44 Other | | 0.05441 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322662 ave 322662 max 322662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322662 Ave neighs/atom = 161.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132780788589, Press = -0.892918060610733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8425.4039 -8425.4039 -8502.4938 -8502.4938 298.34584 298.34584 23792.486 23792.486 -1969.401 -1969.401 129000 -8428.0377 -8428.0377 -8502.8018 -8502.8018 289.34457 289.34457 23770.901 23770.901 -850.10474 -850.10474 Loop time of 12.4748 on 1 procs for 1000 steps with 2000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.162 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.149 | 12.149 | 12.149 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094303 | 0.094303 | 0.094303 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21649 | 0.21649 | 0.21649 | 0.0 | 1.74 Other | | 0.01492 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323018 ave 323018 max 323018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323018 Ave neighs/atom = 161.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155674390192, Press = -0.833393576606584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8428.0377 -8428.0377 -8502.8018 -8502.8018 289.34457 289.34457 23770.901 23770.901 -850.10474 -850.10474 130000 -8426.9071 -8426.9071 -8503.2125 -8503.2125 295.30973 295.30973 23765.892 23765.892 -326.66422 -326.66422 Loop time of 12.8027 on 1 procs for 1000 steps with 2000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.108 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.565 | 12.565 | 12.565 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055229 | 0.055229 | 0.055229 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16885 | 0.16885 | 0.16885 | 0.0 | 1.32 Other | | 0.01402 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323582 ave 323582 max 323582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323582 Ave neighs/atom = 161.791 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.147697664061, Press = -0.833378273748764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8426.9071 -8426.9071 -8503.2125 -8503.2125 295.30973 295.30973 23765.892 23765.892 -326.66422 -326.66422 131000 -8426.9179 -8426.9179 -8501.3325 -8501.3325 287.99229 287.99229 23765.451 23765.451 -1.8098247 -1.8098247 Loop time of 13.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.760 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094643 | 0.094643 | 0.094643 | 0.0 | 0.70 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.16917 | 0.16917 | 0.16917 | 0.0 | 1.25 Other | | 0.03333 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323860 ave 323860 max 323860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323860 Ave neighs/atom = 161.93 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.151711986864, Press = -0.976201169232741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8426.9179 -8426.9179 -8501.3325 -8501.3325 287.99229 287.99229 23765.451 23765.451 -1.8098247 -1.8098247 132000 -8423.984 -8423.984 -8501.7775 -8501.7775 301.0691 301.0691 23784.648 23784.648 -1403.6472 -1403.6472 Loop time of 12.9005 on 1 procs for 1000 steps with 2000 atoms Performance: 6.697 ns/day, 3.583 hours/ns, 77.517 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.656 | 12.656 | 12.656 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064284 | 0.064284 | 0.064284 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16749 | 0.16749 | 0.16749 | 0.0 | 1.30 Other | | 0.0129 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323526 ave 323526 max 323526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323526 Ave neighs/atom = 161.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162281575126, Press = -1.04644078401101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8423.984 -8423.984 -8501.7775 -8501.7775 301.0691 301.0691 23784.648 23784.648 -1403.6472 -1403.6472 133000 -8427.5771 -8427.5771 -8502.9764 -8502.9764 291.80331 291.80331 23798.127 23798.127 -2497.9483 -2497.9483 Loop time of 13.0318 on 1 procs for 1000 steps with 2000 atoms Performance: 6.630 ns/day, 3.620 hours/ns, 76.735 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.806 | 12.806 | 12.806 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044039 | 0.044039 | 0.044039 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14827 | 0.14827 | 0.14827 | 0.0 | 1.14 Other | | 0.03324 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322866 ave 322866 max 322866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322866 Ave neighs/atom = 161.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176067959645, Press = -1.2550236545086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8427.5771 -8427.5771 -8502.9764 -8502.9764 291.80331 291.80331 23798.127 23798.127 -2497.9483 -2497.9483 134000 -8424.1635 -8424.1635 -8501.9958 -8501.9958 301.21935 301.21935 23814.014 23814.014 -3234.1823 -3234.1823 Loop time of 12.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 6.658 ns/day, 3.605 hours/ns, 77.057 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.643 | 12.643 | 12.643 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094352 | 0.094352 | 0.094352 | 0.0 | 0.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22715 | 0.22715 | 0.22715 | 0.0 | 1.75 Other | | 0.01286 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323008 ave 323008 max 323008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323008 Ave neighs/atom = 161.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.19609635612, Press = -1.05220159417672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8424.1635 -8424.1635 -8501.9958 -8501.9958 301.21935 301.21935 23814.014 23814.014 -3234.1823 -3234.1823 135000 -8427.3681 -8427.3681 -8502.7202 -8502.7202 291.6204 291.6204 23788.69 23788.69 -1691.7053 -1691.7053 Loop time of 12.3237 on 1 procs for 1000 steps with 2000 atoms Performance: 7.011 ns/day, 3.423 hours/ns, 81.144 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.98 | 11.98 | 11.98 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10409 | 0.10409 | 0.10409 | 0.0 | 0.84 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18714 | 0.18714 | 0.18714 | 0.0 | 1.52 Other | | 0.05293 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322558 ave 322558 max 322558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322558 Ave neighs/atom = 161.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199386087365, Press = -0.687470410098781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8427.3681 -8427.3681 -8502.7202 -8502.7202 291.6204 291.6204 23788.69 23788.69 -1691.7053 -1691.7053 136000 -8426.5794 -8426.5794 -8502.4363 -8502.4363 293.57419 293.57419 23765.757 23765.757 -371.65072 -371.65072 Loop time of 12.7772 on 1 procs for 1000 steps with 2000 atoms Performance: 6.762 ns/day, 3.549 hours/ns, 78.265 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.432 | 12.432 | 12.432 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054949 | 0.054949 | 0.054949 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23705 | 0.23705 | 0.23705 | 0.0 | 1.86 Other | | 0.05316 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323192 ave 323192 max 323192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323192 Ave neighs/atom = 161.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.208574518802, Press = -0.757099480717735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8426.5794 -8426.5794 -8502.4363 -8502.4363 293.57419 293.57419 23765.757 23765.757 -371.65072 -371.65072 137000 -8431.6574 -8431.6574 -8502.9932 -8502.9932 276.07686 276.07686 23752.555 23752.555 387.26639 387.26639 Loop time of 12.9236 on 1 procs for 1000 steps with 2000 atoms Performance: 6.685 ns/day, 3.590 hours/ns, 77.378 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063915 | 0.063915 | 0.063915 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15685 | 0.15685 | 0.15685 | 0.0 | 1.21 Other | | 0.03294 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323326 ave 323326 max 323326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323326 Ave neighs/atom = 161.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.198141594661, Press = -0.890717850813204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8431.6574 -8431.6574 -8502.9932 -8502.9932 276.07686 276.07686 23752.555 23752.555 387.26639 387.26639 138000 -8424.5665 -8424.5665 -8502.3069 -8502.3069 300.86365 300.86365 23754.074 23754.074 847.05509 847.05509 Loop time of 13.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.589 ns/day, 3.642 hours/ns, 76.263 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.797 | 12.797 | 12.797 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054519 | 0.054519 | 0.054519 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24775 | 0.24775 | 0.24775 | 0.0 | 1.89 Other | | 0.01276 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324068 ave 324068 max 324068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324068 Ave neighs/atom = 162.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.195204687088, Press = -0.857825572765323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8424.5665 -8424.5665 -8502.3069 -8502.3069 300.86365 300.86365 23754.074 23754.074 847.05509 847.05509 139000 -8428.4066 -8428.4066 -8502.3645 -8502.3645 286.22508 286.22508 23726.912 23726.912 2224.5049 2224.5049 Loop time of 13.4519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.423 ns/day, 3.737 hours/ns, 74.339 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05446 | 0.05446 | 0.05446 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27728 | 0.27728 | 0.27728 | 0.0 | 2.06 Other | | 0.05322 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323838 ave 323838 max 323838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323838 Ave neighs/atom = 161.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194145936856, Press = -0.888749810214163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8428.4066 -8428.4066 -8502.3645 -8502.3645 286.22508 286.22508 23726.912 23726.912 2224.5049 2224.5049 140000 -8424.2236 -8424.2236 -8502.6543 -8502.6543 303.53505 303.53505 23738.967 23738.967 1880.2336 1880.2336 Loop time of 12.6817 on 1 procs for 1000 steps with 2000 atoms Performance: 6.813 ns/day, 3.523 hours/ns, 78.854 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.467 | 12.467 | 12.467 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034878 | 0.034878 | 0.034878 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 1.32 Other | | 0.01288 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324270 ave 324270 max 324270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324270 Ave neighs/atom = 162.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.196478770728, Press = -0.884745843807586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8424.2236 -8424.2236 -8502.6543 -8502.6543 303.53505 303.53505 23738.967 23738.967 1880.2336 1880.2336 141000 -8429.0385 -8429.0385 -8504.2259 -8504.2259 290.98304 290.98304 23723.987 23723.987 2171.2438 2171.2438 Loop time of 11.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 7.206 ns/day, 3.330 hours/ns, 83.406 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.618 | 11.618 | 11.618 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13146 | 0.13146 | 0.13146 | 0.0 | 1.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22736 | 0.22736 | 0.22736 | 0.0 | 1.90 Other | | 0.01284 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323896 ave 323896 max 323896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323896 Ave neighs/atom = 161.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.205574932549, Press = -0.817762770403681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8429.0385 -8429.0385 -8504.2259 -8504.2259 290.98304 290.98304 23723.987 23723.987 2171.2438 2171.2438 142000 -8425.1447 -8425.1447 -8500.6395 -8500.6395 292.17282 292.17282 23711.554 23711.554 3861.0395 3861.0395 Loop time of 13.64 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.314 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.99 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.00 Modify | 0.16717 | 0.16717 | 0.16717 | 0.0 | 1.23 Other | | 0.03284 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324310 ave 324310 max 324310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324310 Ave neighs/atom = 162.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.202467370812, Press = -0.847104354164935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8425.1447 -8425.1447 -8500.6395 -8500.6395 292.17282 292.17282 23711.554 23711.554 3861.0395 3861.0395 143000 -8429.5576 -8429.5576 -8504.225 -8504.225 288.97079 288.97079 23722.571 23722.571 2350.3004 2350.3004 Loop time of 13.5399 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.856 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.266 | 13.266 | 13.266 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074103 | 0.074103 | 0.074103 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 1.23 Other | | 0.03307 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324406 ave 324406 max 324406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324406 Ave neighs/atom = 162.203 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.18876883267, Press = -0.933796597990659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8429.5576 -8429.5576 -8504.225 -8504.225 288.97079 288.97079 23722.571 23722.571 2350.3004 2350.3004 144000 -8425.073 -8425.073 -8503.0985 -8503.0985 301.96674 301.96674 23747.91 23747.91 1035.1076 1035.1076 Loop time of 12.9585 on 1 procs for 1000 steps with 2000 atoms Performance: 6.667 ns/day, 3.600 hours/ns, 77.170 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075209 | 0.075209 | 0.075209 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21951 | 0.21951 | 0.21951 | 0.0 | 1.69 Other | | 0.0137 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324428 ave 324428 max 324428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324428 Ave neighs/atom = 162.214 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167745009352, Press = -0.951082912902784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8425.073 -8425.073 -8503.0985 -8503.0985 301.96674 301.96674 23747.91 23747.91 1035.1076 1035.1076 145000 -8430.9411 -8430.9411 -8505.2392 -8505.2392 287.54129 287.54129 23733.053 23733.053 1581.7929 1581.7929 Loop time of 13.212 on 1 procs for 1000 steps with 2000 atoms Performance: 6.540 ns/day, 3.670 hours/ns, 75.689 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.915 | 12.915 | 12.915 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.97 Other | | 0.05358 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323822 ave 323822 max 323822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323822 Ave neighs/atom = 161.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.159525765724, Press = -0.984021969866162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8430.9411 -8430.9411 -8505.2392 -8505.2392 287.54129 287.54129 23733.053 23733.053 1581.7929 1581.7929 146000 -8425.7296 -8425.7296 -8503.7611 -8503.7611 301.99003 301.99003 23754.988 23754.988 563.35756 563.35756 Loop time of 12.3246 on 1 procs for 1000 steps with 2000 atoms Performance: 7.010 ns/day, 3.424 hours/ns, 81.138 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.015 | 12.015 | 12.015 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083262 | 0.083262 | 0.083262 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21342 | 0.21342 | 0.21342 | 0.0 | 1.73 Other | | 0.01302 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324282 ave 324282 max 324282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324282 Ave neighs/atom = 162.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148287055586, Press = -1.05331871649666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8425.7296 -8425.7296 -8503.7611 -8503.7611 301.99003 301.99003 23754.988 23754.988 563.35756 563.35756 147000 -8430.1 -8430.1 -8505.1143 -8505.1143 290.31324 290.31324 23750.767 23750.767 493.51597 493.51597 Loop time of 12.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.055 ns/day, 3.402 hours/ns, 81.661 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094445 | 0.094445 | 0.094445 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20469 | 0.20469 | 0.20469 | 0.0 | 1.67 Other | | 0.03417 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323888 ave 323888 max 323888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323888 Ave neighs/atom = 161.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130453746876, Press = -1.28693787169686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8430.1 -8430.1 -8505.1143 -8505.1143 290.31324 290.31324 23750.767 23750.767 493.51597 493.51597 148000 -8425.5475 -8425.5475 -8502.4182 -8502.4182 297.49757 297.49757 23765.876 23765.876 -0.54436006 -0.54436006 Loop time of 12.3841 on 1 procs for 1000 steps with 2000 atoms Performance: 6.977 ns/day, 3.440 hours/ns, 80.749 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074738 | 0.074738 | 0.074738 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18756 | 0.18756 | 0.18756 | 0.0 | 1.51 Other | | 0.01319 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324024 ave 324024 max 324024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324024 Ave neighs/atom = 162.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.121892998446, Press = -1.32313572264382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8425.5475 -8425.5475 -8502.4182 -8502.4182 297.49757 297.49757 23765.876 23765.876 -0.54436006 -0.54436006 149000 -8426.77 -8426.77 -8502.1403 -8502.1403 291.69089 291.69089 23769.456 23769.456 -337.87406 -337.87406 Loop time of 11.6945 on 1 procs for 1000 steps with 2000 atoms Performance: 7.388 ns/day, 3.248 hours/ns, 85.510 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.478 | 11.478 | 11.478 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12799 | 0.12799 | 0.12799 | 0.0 | 1.09 Other | | 0.05341 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323524 ave 323524 max 323524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323524 Ave neighs/atom = 161.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139411705826, Press = -1.24290533777125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8426.77 -8426.77 -8502.1403 -8502.1403 291.69089 291.69089 23769.456 23769.456 -337.87406 -337.87406 150000 -8424.3695 -8424.3695 -8500.7668 -8500.7668 295.66548 295.66548 23776.446 23776.446 -587.93814 -587.93814 Loop time of 12.3284 on 1 procs for 1000 steps with 2000 atoms Performance: 7.008 ns/day, 3.425 hours/ns, 81.113 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11549 | 0.11549 | 0.11549 | 0.0 | 0.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.89 Other | | 0.0157 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323432 ave 323432 max 323432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323432 Ave neighs/atom = 161.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.148449402375, Press = -1.14297257747956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8424.3695 -8424.3695 -8500.7668 -8500.7668 295.66548 295.66548 23776.446 23776.446 -587.93814 -587.93814 151000 -8426.9989 -8426.9989 -8501.6238 -8501.6238 288.80614 288.80614 23765.273 23765.273 -127.11159 -127.11159 Loop time of 12.4121 on 1 procs for 1000 steps with 2000 atoms Performance: 6.961 ns/day, 3.448 hours/ns, 80.566 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.132 | 12.132 | 12.132 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075557 | 0.075557 | 0.075557 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19106 | 0.19106 | 0.19106 | 0.0 | 1.54 Other | | 0.01339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323160 ave 323160 max 323160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323160 Ave neighs/atom = 161.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.167235541438, Press = -0.931586745897287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8426.9989 -8426.9989 -8501.6238 -8501.6238 288.80614 288.80614 23765.273 23765.273 -127.11159 -127.11159 152000 -8424.8197 -8424.8197 -8504.0517 -8504.0517 306.63616 306.63616 23756.419 23756.419 274.22248 274.22248 Loop time of 14.1371 on 1 procs for 1000 steps with 2000 atoms Performance: 6.112 ns/day, 3.927 hours/ns, 70.736 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.754 | 13.754 | 13.754 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.90 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22111 | 0.22111 | 0.22111 | 0.0 | 1.56 Other | | 0.03368 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323538 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 161.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.171421588578, Press = -0.820388247252689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8424.8197 -8424.8197 -8504.0517 -8504.0517 306.63616 306.63616 23756.419 23756.419 274.22248 274.22248 153000 -8426.6519 -8426.6519 -8502.3292 -8502.3292 292.87887 292.87887 23771.177 23771.177 -560.10479 -560.10479 Loop time of 12.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 6.927 ns/day, 3.465 hours/ns, 80.177 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.236 | 12.236 | 12.236 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 0.91 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.87 Other | | 0.01379 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323786 ave 323786 max 323786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323786 Ave neighs/atom = 161.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.15892334035, Press = -0.964373319013839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8426.6519 -8426.6519 -8502.3292 -8502.3292 292.87887 292.87887 23771.177 23771.177 -560.10479 -560.10479 154000 -8428.8967 -8428.8967 -8503.1495 -8503.1495 287.3661 287.3661 23793.295 23793.295 -2131.5972 -2131.5972 Loop time of 12.8773 on 1 procs for 1000 steps with 2000 atoms Performance: 6.709 ns/day, 3.577 hours/ns, 77.656 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.579 | 12.579 | 12.579 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095 | 0.095 | 0.095 | 0.0 | 0.74 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16978 | 0.16978 | 0.16978 | 0.0 | 1.32 Other | | 0.03316 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323710 ave 323710 max 323710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323710 Ave neighs/atom = 161.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.153290367661, Press = -1.2005610909524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8428.8967 -8428.8967 -8503.1495 -8503.1495 287.3661 287.3661 23793.295 23793.295 -2131.5972 -2131.5972 155000 -8421.1289 -8421.1289 -8498.9325 -8498.9325 301.10791 301.10791 23808.529 23808.529 -2597.8252 -2597.8252 Loop time of 13.5285 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.918 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075566 | 0.075566 | 0.075566 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 1.24 Other | | 0.06331 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 161.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16542208575, Press = -1.15785836447274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8421.1289 -8421.1289 -8498.9325 -8498.9325 301.10791 301.10791 23808.529 23808.529 -2597.8252 -2597.8252 156000 -8427.6061 -8427.6061 -8502.6688 -8502.6688 290.50043 290.50043 23776.958 23776.958 -1131.5871 -1131.5871 Loop time of 12.2982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.025 ns/day, 3.416 hours/ns, 81.312 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037214 | 0.037214 | 0.037214 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 1.37 Other | | 0.01327 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322300 ave 322300 max 322300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322300 Ave neighs/atom = 161.15 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176523271237, Press = -1.06051601893503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8427.6061 -8427.6061 -8502.6688 -8502.6688 290.50043 290.50043 23776.958 23776.958 -1131.5871 -1131.5871 157000 -8427.0907 -8427.0907 -8504.2947 -8504.2947 298.78718 298.78718 23780.064 23780.064 -1477.1883 -1477.1883 Loop time of 12.1204 on 1 procs for 1000 steps with 2000 atoms Performance: 7.128 ns/day, 3.367 hours/ns, 82.506 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.848 | 11.848 | 11.848 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050842 | 0.050842 | 0.050842 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20845 | 0.20845 | 0.20845 | 0.0 | 1.72 Other | | 0.01344 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323230 ave 323230 max 323230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323230 Ave neighs/atom = 161.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.189324827019, Press = -1.00135120824353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8427.0907 -8427.0907 -8504.2947 -8504.2947 298.78718 298.78718 23780.064 23780.064 -1477.1883 -1477.1883 158000 -8428.6501 -8428.6501 -8502.7337 -8502.7337 286.71132 286.71132 23773.843 23773.843 -825.01979 -825.01979 Loop time of 12.0424 on 1 procs for 1000 steps with 2000 atoms Performance: 7.175 ns/day, 3.345 hours/ns, 83.040 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094446 | 0.094446 | 0.094446 | 0.0 | 0.78 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22826 | 0.22826 | 0.22826 | 0.0 | 1.90 Other | | 0.01356 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323418 ave 323418 max 323418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323418 Ave neighs/atom = 161.709 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.184360845406, Press = -0.918227365226376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8428.6501 -8428.6501 -8502.7337 -8502.7337 286.71132 286.71132 23773.843 23773.843 -825.01979 -825.01979 159000 -8426.2636 -8426.2636 -8503.5274 -8503.5274 299.01915 299.01915 23771.69 23771.69 -912.4139 -912.4139 Loop time of 12.5411 on 1 procs for 1000 steps with 2000 atoms Performance: 6.889 ns/day, 3.484 hours/ns, 79.738 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 1.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20379 | 0.20379 | 0.20379 | 0.0 | 1.62 Other | | 0.01365 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323360 ave 323360 max 323360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323360 Ave neighs/atom = 161.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182344006997, Press = -0.926527547500609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8426.2636 -8426.2636 -8503.5274 -8503.5274 299.01915 299.01915 23771.69 23771.69 -912.4139 -912.4139 160000 -8428.3744 -8428.3744 -8501.7709 -8501.7709 284.05217 284.05217 23771.011 23771.011 -544.67855 -544.67855 Loop time of 12.5692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.874 ns/day, 3.491 hours/ns, 79.559 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035668 | 0.035668 | 0.035668 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.25461 | 0.25461 | 0.25461 | 0.0 | 2.03 Other | | 0.05402 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323472 ave 323472 max 323472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323472 Ave neighs/atom = 161.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.183878398303, Press = -0.808493453595671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8428.3744 -8428.3744 -8501.7709 -8501.7709 284.05217 284.05217 23771.011 23771.011 -544.67855 -544.67855 161000 -8426.4241 -8426.4241 -8502.3697 -8502.3697 293.91739 293.91739 23775.444 23775.444 -947.6776 -947.6776 Loop time of 12.5033 on 1 procs for 1000 steps with 2000 atoms Performance: 6.910 ns/day, 3.473 hours/ns, 79.979 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.281 | 12.281 | 12.281 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 1.36 Other | | 0.01367 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323526 ave 323526 max 323526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323526 Ave neighs/atom = 161.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.179022964455, Press = -0.769355438485031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8426.4241 -8426.4241 -8502.3697 -8502.3697 293.91739 293.91739 23775.444 23775.444 -947.6776 -947.6776 162000 -8428.6184 -8428.6184 -8503.6142 -8503.6142 290.24169 290.24169 23757.408 23757.408 -22.158903 -22.158903 Loop time of 12.3497 on 1 procs for 1000 steps with 2000 atoms Performance: 6.996 ns/day, 3.430 hours/ns, 80.973 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.068 | 12.068 | 12.068 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096909 | 0.096909 | 0.096909 | 0.0 | 0.78 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1713 | 0.1713 | 0.1713 | 0.0 | 1.39 Other | | 0.01363 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323538 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 161.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1807177838, Press = -0.705955929237556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8428.6184 -8428.6184 -8503.6142 -8503.6142 290.24169 290.24169 23757.408 23757.408 -22.158903 -22.158903 163000 -8425.9925 -8425.9925 -8503.238 -8503.238 298.94794 298.94794 23761.509 23761.509 -297.1618 -297.1618 Loop time of 12.4651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.224 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.227 | 12.227 | 12.227 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055231 | 0.055231 | 0.055231 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16974 | 0.16974 | 0.16974 | 0.0 | 1.36 Other | | 0.01357 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323834 ave 323834 max 323834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323834 Ave neighs/atom = 161.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.182058901078, Press = -0.830568291287914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8425.9925 -8425.9925 -8503.238 -8503.238 298.94794 298.94794 23761.509 23761.509 -297.1618 -297.1618 164000 -8428.8625 -8428.8625 -8502.9228 -8502.9228 286.62101 286.62101 23752.446 23752.446 547.07099 547.07099 Loop time of 12.2576 on 1 procs for 1000 steps with 2000 atoms Performance: 7.049 ns/day, 3.405 hours/ns, 81.582 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035255 | 0.035255 | 0.035255 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 1.21 Other | | 0.03325 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323674 ave 323674 max 323674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323674 Ave neighs/atom = 161.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.177242066109, Press = -0.939710694652505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8428.8625 -8428.8625 -8502.9228 -8502.9228 286.62101 286.62101 23752.446 23752.446 547.07099 547.07099 165000 -8425.8346 -8425.8346 -8500.1797 -8500.1797 287.72356 287.72356 23767.816 23767.816 -81.640767 -81.640767 Loop time of 12.4503 on 1 procs for 1000 steps with 2000 atoms Performance: 6.940 ns/day, 3.458 hours/ns, 80.319 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.229 | 12.229 | 12.229 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055885 | 0.055885 | 0.055885 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1515 | 0.1515 | 0.1515 | 0.0 | 1.22 Other | | 0.01402 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324046 ave 324046 max 324046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324046 Ave neighs/atom = 162.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.1676591732, Press = -1.17139399321034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8425.8346 -8425.8346 -8500.1797 -8500.1797 287.72356 287.72356 23767.816 23767.816 -81.640767 -81.640767 166000 -8429.3888 -8429.3888 -8505.1811 -8505.1811 293.32436 293.32436 23773.339 23773.339 -1021.1725 -1021.1725 Loop time of 10.8774 on 1 procs for 1000 steps with 2000 atoms Performance: 7.943 ns/day, 3.021 hours/ns, 91.934 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.639 | 10.639 | 10.639 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055381 | 0.055381 | 0.055381 | 0.0 | 0.51 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 1.38 Other | | 0.03371 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323308 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 161.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.161869220944, Press = -1.26659831200903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8429.3888 -8429.3888 -8505.1811 -8505.1811 293.32436 293.32436 23773.339 23773.339 -1021.1725 -1021.1725 167000 -8426.9929 -8426.9929 -8504.136 -8504.136 298.55158 298.55158 23782.496 23782.496 -1693.8708 -1693.8708 Loop time of 11.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 7.527 ns/day, 3.188 hours/ns, 87.122 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.221 | 11.221 | 11.221 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054938 | 0.054938 | 0.054938 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 1.47 Other | | 0.03318 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323664 ave 323664 max 323664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323664 Ave neighs/atom = 161.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.164305812906, Press = -1.10349591145181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8426.9929 -8426.9929 -8504.136 -8504.136 298.55158 298.55158 23782.496 23782.496 -1693.8708 -1693.8708 168000 -8428.7226 -8428.7226 -8504.3254 -8504.3254 292.59082 292.59082 23784.253 23784.253 -1906.1786 -1906.1786 Loop time of 11.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 7.613 ns/day, 3.152 hours/ns, 88.118 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.134 | 11.134 | 11.134 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054457 | 0.054457 | 0.054457 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14707 | 0.14707 | 0.14707 | 0.0 | 1.30 Other | | 0.01297 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323282 ave 323282 max 323282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323282 Ave neighs/atom = 161.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.165086797357, Press = -1.01745078789208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8428.7226 -8428.7226 -8504.3254 -8504.3254 292.59082 292.59082 23784.253 23784.253 -1906.1786 -1906.1786 169000 -8426.7511 -8426.7511 -8500.8049 -8500.8049 286.59586 286.59586 23791.606 23791.606 -2005.3836 -2005.3836 Loop time of 11.9896 on 1 procs for 1000 steps with 2000 atoms Performance: 7.206 ns/day, 3.330 hours/ns, 83.406 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054787 | 0.054787 | 0.054787 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24859 | 0.24859 | 0.24859 | 0.0 | 2.07 Other | | 0.03322 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323332 ave 323332 max 323332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323332 Ave neighs/atom = 161.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16404778759, Press = -0.864761208909665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8426.7511 -8426.7511 -8500.8049 -8500.8049 286.59586 286.59586 23791.606 23791.606 -2005.3836 -2005.3836 170000 -8428.5442 -8428.5442 -8502.9897 -8502.9897 288.11187 288.11187 23786.748 23786.748 -1828.184 -1828.184 Loop time of 10.8998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.927 ns/day, 3.028 hours/ns, 91.745 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054718 | 0.054718 | 0.054718 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10745 | 0.10745 | 0.10745 | 0.0 | 0.99 Other | | 0.03297 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 161.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157278863625, Press = -0.878638836658205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8428.5442 -8428.5442 -8502.9897 -8502.9897 288.11187 288.11187 23786.748 23786.748 -1828.184 -1828.184 171000 -8427.5061 -8427.5061 -8503.6586 -8503.6586 294.71811 294.71811 23807.909 23807.909 -3430.1897 -3430.1897 Loop time of 10.0998 on 1 procs for 1000 steps with 2000 atoms Performance: 8.555 ns/day, 2.805 hours/ns, 99.012 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8846 | 9.8846 | 9.8846 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034301 | 0.034301 | 0.034301 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1476 | 0.1476 | 0.1476 | 0.0 | 1.46 Other | | 0.03329 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323222 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 161.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152827387938, Press = -1.03455082482086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8427.5061 -8427.5061 -8503.6586 -8503.6586 294.71811 294.71811 23807.909 23807.909 -3430.1897 -3430.1897 172000 -8427.2539 -8427.2539 -8502.794 -8502.794 292.34792 292.34792 23811.896 23811.896 -3307.9758 -3307.9758 Loop time of 10.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 8.000 ns/day, 3.000 hours/ns, 92.593 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075192 | 0.075192 | 0.075192 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.19 Other | | 0.01313 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 161.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135934272937, Press = -0.906658740035311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8427.2539 -8427.2539 -8502.794 -8502.794 292.34792 292.34792 23811.896 23811.896 -3307.9758 -3307.9758 173000 -8424.205 -8424.205 -8498.6865 -8498.6865 288.25095 288.25095 23788.857 23788.857 -1294.4701 -1294.4701 Loop time of 10.796 on 1 procs for 1000 steps with 2000 atoms Performance: 8.003 ns/day, 2.999 hours/ns, 92.627 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.461 | 10.461 | 10.461 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094972 | 0.094972 | 0.094972 | 0.0 | 0.88 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22739 | 0.22739 | 0.22739 | 0.0 | 2.11 Other | | 0.01294 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322942 ave 322942 max 322942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322942 Ave neighs/atom = 161.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.142153553833, Press = -0.721800265992839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8424.205 -8424.205 -8498.6865 -8498.6865 288.25095 288.25095 23788.857 23788.857 -1294.4701 -1294.4701 174000 -8427.983 -8427.983 -8503.9115 -8503.9115 293.85108 293.85108 23780.67 23780.67 -1375.7617 -1375.7617 Loop time of 10.6765 on 1 procs for 1000 steps with 2000 atoms Performance: 8.093 ns/day, 2.966 hours/ns, 93.664 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074979 | 0.074979 | 0.074979 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14018 | 0.14018 | 0.14018 | 0.0 | 1.31 Other | | 0.01313 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322752 ave 322752 max 322752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322752 Ave neighs/atom = 161.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.159409534628, Press = -0.695493400678579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8427.983 -8427.983 -8503.9115 -8503.9115 293.85108 293.85108 23780.67 23780.67 -1375.7617 -1375.7617 175000 -8425.5141 -8425.5141 -8502.5479 -8502.5479 298.12897 298.12897 23786.385 23786.385 -1878.4259 -1878.4259 Loop time of 9.61073 on 1 procs for 1000 steps with 2000 atoms Performance: 8.990 ns/day, 2.670 hours/ns, 104.050 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4347 | 9.4347 | 9.4347 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034631 | 0.034631 | 0.034631 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 1.13 Other | | 0.0329 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323348 ave 323348 max 323348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323348 Ave neighs/atom = 161.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.155257674941, Press = -0.709540183129824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8425.5141 -8425.5141 -8502.5479 -8502.5479 298.12897 298.12897 23786.385 23786.385 -1878.4259 -1878.4259 176000 -8427.0822 -8427.0822 -8503.3589 -8503.3589 295.19879 295.19879 23788.893 23788.893 -1967.8326 -1967.8326 Loop time of 11.435 on 1 procs for 1000 steps with 2000 atoms Performance: 7.556 ns/day, 3.176 hours/ns, 87.451 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095479 | 0.095479 | 0.095479 | 0.0 | 0.83 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 1.64 Other | | 0.01342 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323292 ave 323292 max 323292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323292 Ave neighs/atom = 161.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.139154787512, Press = -0.747058697280271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8427.0822 -8427.0822 -8503.3589 -8503.3589 295.19879 295.19879 23788.893 23788.893 -1967.8326 -1967.8326 177000 -8428.2878 -8428.2878 -8503.584 -8503.584 291.404 291.404 23810.691 23810.691 -3644.1792 -3644.1792 Loop time of 11.2974 on 1 procs for 1000 steps with 2000 atoms Performance: 7.648 ns/day, 3.138 hours/ns, 88.516 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.991 | 10.991 | 10.991 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044495 | 0.044495 | 0.044495 | 0.0 | 0.39 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.24793 | 0.24793 | 0.24793 | 0.0 | 2.19 Other | | 0.01337 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323308 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 161.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.135586116796, Press = -0.71637573028415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8428.2878 -8428.2878 -8503.584 -8503.584 291.404 291.404 23810.691 23810.691 -3644.1792 -3644.1792 178000 -8428.97 -8428.97 -8503.4197 -8503.4197 288.12796 288.12796 23809.727 23809.727 -3491.8098 -3491.8098 Loop time of 10.147 on 1 procs for 1000 steps with 2000 atoms Performance: 8.515 ns/day, 2.819 hours/ns, 98.551 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9523 | 9.9523 | 9.9523 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074093 | 0.074093 | 0.074093 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 1.06 Other | | 0.01319 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322920 ave 322920 max 322920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322920 Ave neighs/atom = 161.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128937960757, Press = -0.645616038939278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8428.97 -8428.97 -8503.4197 -8503.4197 288.12796 288.12796 23809.727 23809.727 -3491.8098 -3491.8098 179000 -8427.6978 -8427.6978 -8501.0204 -8501.0204 283.76581 283.76581 23794.133 23794.133 -1940.4863 -1940.4863 Loop time of 9.19416 on 1 procs for 1000 steps with 2000 atoms Performance: 9.397 ns/day, 2.554 hours/ns, 108.765 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9988 | 8.9988 | 8.9988 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05411 | 0.05411 | 0.05411 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 1.18 Other | | 0.033 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322716 ave 322716 max 322716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322716 Ave neighs/atom = 161.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.13518011605, Press = -0.648781116549806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8427.6978 -8427.6978 -8501.0204 -8501.0204 283.76581 283.76581 23794.133 23794.133 -1940.4863 -1940.4863 180000 -8426.5498 -8426.5498 -8502.2311 -8502.2311 292.89418 292.89418 23793.626 23793.626 -2089.9099 -2089.9099 Loop time of 9.16155 on 1 procs for 1000 steps with 2000 atoms Performance: 9.431 ns/day, 2.545 hours/ns, 109.152 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9471 | 8.9471 | 8.9471 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054391 | 0.054391 | 0.054391 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12664 | 0.12664 | 0.12664 | 0.0 | 1.38 Other | | 0.03339 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323006 ave 323006 max 323006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323006 Ave neighs/atom = 161.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.122783973967, Press = -0.55587239818263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8426.5498 -8426.5498 -8502.2311 -8502.2311 292.89418 292.89418 23793.626 23793.626 -2089.9099 -2089.9099 181000 -8429.4468 -8429.4468 -8502.8575 -8502.8575 284.10698 284.10698 23774.651 23774.651 -1196.7874 -1196.7874 Loop time of 9.64012 on 1 procs for 1000 steps with 2000 atoms Performance: 8.963 ns/day, 2.678 hours/ns, 103.733 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3845 | 9.3845 | 9.3845 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034757 | 0.034757 | 0.034757 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16725 | 0.16725 | 0.16725 | 0.0 | 1.73 Other | | 0.05355 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 161.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116705214848, Press = -0.502115017106457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8429.4468 -8429.4468 -8502.8575 -8502.8575 284.10698 284.10698 23774.651 23774.651 -1196.7874 -1196.7874 182000 -8425.5273 -8425.5273 -8504.4301 -8504.4301 305.36191 305.36191 23770.952 23770.952 -897.08134 -897.08134 Loop time of 11.1729 on 1 procs for 1000 steps with 2000 atoms Performance: 7.733 ns/day, 3.104 hours/ns, 89.502 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054552 | 0.054552 | 0.054552 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1475 | 0.1475 | 0.1475 | 0.0 | 1.32 Other | | 0.03346 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323352 ave 323352 max 323352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323352 Ave neighs/atom = 161.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.114413136773, Press = -0.486858343399252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8425.5273 -8425.5273 -8504.4301 -8504.4301 305.36191 305.36191 23770.952 23770.952 -897.08134 -897.08134 183000 -8427.4457 -8427.4457 -8504.0694 -8504.0694 296.5413 296.5413 23744.737 23744.737 1281.2422 1281.2422 Loop time of 10.8775 on 1 procs for 1000 steps with 2000 atoms Performance: 7.943 ns/day, 3.022 hours/ns, 91.933 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074513 | 0.074513 | 0.074513 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17887 | 0.17887 | 0.17887 | 0.0 | 1.64 Other | | 0.0132 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323750 ave 323750 max 323750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323750 Ave neighs/atom = 161.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23761.9798071603 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0