# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.368100389838219*${_u_distance} variable latticeconst_converted equal 3.368100389838219*1 lattice bcc ${latticeconst_converted} lattice bcc 3.36810038983822 Lattice spacing in x,y,z = 3.3681 3.3681 3.3681 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (33.681 33.681 33.681) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000285864 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * V mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 38208.068427331 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 38208.068427331/(1*1*${_u_distance}) variable V0_metal equal 38208.068427331/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 38208.068427331*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 38208.068427331 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43733.206 -43733.206 -43819.289 -43819.289 333.15 333.15 38208.068 38208.068 2406.5403 2406.5403 1000 -44519.02 -44519.02 -44609.856 -44609.856 351.54675 351.54675 37912 37912 6218.9455 6218.9455 Loop time of 56.0675 on 1 procs for 1000 steps with 2000 atoms Performance: 1.541 ns/day, 15.574 hours/ns, 17.836 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.374 | 54.374 | 54.374 | 0.0 | 96.98 Neigh | 1.1988 | 1.1988 | 1.1988 | 0.0 | 2.14 Comm | 0.26571 | 0.26571 | 0.26571 | 0.0 | 0.47 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.30 Other | | 0.05967 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20094 ave 20094 max 20094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82061e+06 ave 3.82061e+06 max 3.82061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3820608 Ave neighs/atom = 1910.3 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -44519.02 -44519.02 -44609.856 -44609.856 351.54675 351.54675 37912 37912 6218.9455 6218.9455 2000 -44583.208 -44583.208 -44674.387 -44674.387 352.87546 352.87546 37885.464 37885.464 2634.1142 2634.1142 Loop time of 52.9974 on 1 procs for 1000 steps with 2000 atoms Performance: 1.630 ns/day, 14.722 hours/ns, 18.869 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.238 | 52.238 | 52.238 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37275 | 0.37275 | 0.37275 | 0.0 | 0.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32712 | 0.32712 | 0.32712 | 0.0 | 0.62 Other | | 0.05986 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20062 ave 20062 max 20062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82677e+06 ave 3.82677e+06 max 3.82677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3826774 Ave neighs/atom = 1913.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -44583.208 -44583.208 -44674.387 -44674.387 352.87546 352.87546 37885.464 37885.464 2634.1142 2634.1142 3000 -44592.561 -44592.561 -44669.907 -44669.907 299.33691 299.33691 37896.826 37896.826 -1589.8067 -1589.8067 Loop time of 51.4123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.681 ns/day, 14.281 hours/ns, 19.451 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.827 | 50.827 | 50.827 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2434 | 0.2434 | 0.2434 | 0.0 | 0.47 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.30241 | 0.30241 | 0.30241 | 0.0 | 0.59 Other | | 0.03991 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83209e+06 ave 3.83209e+06 max 3.83209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832094 Ave neighs/atom = 1916.05 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -44592.561 -44592.561 -44669.907 -44669.907 299.33691 299.33691 37896.826 37896.826 -1589.8067 -1589.8067 4000 -44592.003 -44592.003 -44676.985 -44676.985 328.88681 328.88681 37897.534 37897.534 -3260.4742 -3260.4742 Loop time of 47.6524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.813 ns/day, 13.237 hours/ns, 20.985 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.149 | 47.149 | 47.149 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25697 | 0.25697 | 0.25697 | 0.0 | 0.54 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18647 | 0.18647 | 0.18647 | 0.0 | 0.39 Other | | 0.0597 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20058 ave 20058 max 20058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82988e+06 ave 3.82988e+06 max 3.82988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829882 Ave neighs/atom = 1914.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -44592.003 -44592.003 -44676.985 -44676.985 328.88681 328.88681 37897.534 37897.534 -3260.4742 -3260.4742 5000 -44586.453 -44586.453 -44678.895 -44678.895 357.75877 357.75877 37886.133 37886.133 1569.7704 1569.7704 Loop time of 48.0422 on 1 procs for 1000 steps with 2000 atoms Performance: 1.798 ns/day, 13.345 hours/ns, 20.815 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.465 | 47.465 | 47.465 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29031 | 0.29031 | 0.29031 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24739 | 0.24739 | 0.24739 | 0.0 | 0.51 Other | | 0.03948 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19994 ave 19994 max 19994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83133e+06 ave 3.83133e+06 max 3.83133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831330 Ave neighs/atom = 1915.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.9992124024, Press = -207.622259253779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -44586.453 -44586.453 -44678.895 -44678.895 357.75877 357.75877 37886.133 37886.133 1569.7704 1569.7704 6000 -44593.717 -44593.717 -44679.885 -44679.885 333.48165 333.48165 37904.145 37904.145 -5825.6045 -5825.6045 Loop time of 43.1435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.984 hours/ns, 23.178 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.496 | 42.496 | 42.496 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37691 | 0.37691 | 0.37691 | 0.0 | 0.87 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23101 | 0.23101 | 0.23101 | 0.0 | 0.54 Other | | 0.03976 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20034 ave 20034 max 20034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83173e+06 ave 3.83173e+06 max 3.83173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831732 Ave neighs/atom = 1915.87 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.864706250738, Press = -31.0026360809062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -44593.717 -44593.717 -44679.885 -44679.885 333.48165 333.48165 37904.145 37904.145 -5825.6045 -5825.6045 7000 -44586.648 -44586.648 -44676.004 -44676.004 345.81751 345.81751 37889.024 37889.024 1268.035 1268.035 Loop time of 42.047 on 1 procs for 1000 steps with 2000 atoms Performance: 2.055 ns/day, 11.680 hours/ns, 23.783 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.516 | 41.516 | 41.516 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30001 | 0.30001 | 0.30001 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.46 Other | | 0.03966 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82969e+06 ave 3.82969e+06 max 3.82969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829692 Ave neighs/atom = 1914.85 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.566769938942, Press = -2.71202238029688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -44586.648 -44586.648 -44676.004 -44676.004 345.81751 345.81751 37889.024 37889.024 1268.035 1268.035 8000 -44592.564 -44592.564 -44676.984 -44676.984 326.71447 326.71447 37904.035 37904.035 -6050.032 -6050.032 Loop time of 38.7394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.761 hours/ns, 25.813 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.287 | 38.287 | 38.287 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.22181 | 0.22181 | 0.22181 | 0.0 | 0.57 Other | | 0.03963 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19994 ave 19994 max 19994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8314e+06 ave 3.8314e+06 max 3.8314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831398 Ave neighs/atom = 1915.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.188379776066, Press = 5.09723124375725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -44592.564 -44592.564 -44676.984 -44676.984 326.71447 326.71447 37904.035 37904.035 -6050.032 -6050.032 9000 -44589.885 -44589.885 -44675.117 -44675.117 329.85723 329.85723 37890.807 37890.807 203.37599 203.37599 Loop time of 39.0734 on 1 procs for 1000 steps with 2000 atoms Performance: 2.211 ns/day, 10.854 hours/ns, 25.593 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.632 | 38.632 | 38.632 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22971 | 0.22971 | 0.22971 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19214 | 0.19214 | 0.19214 | 0.0 | 0.49 Other | | 0.01954 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82993e+06 ave 3.82993e+06 max 3.82993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829930 Ave neighs/atom = 1914.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.505605465327, Press = 8.76194710556261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -44589.885 -44589.885 -44675.117 -44675.117 329.85723 329.85723 37890.807 37890.807 203.37599 203.37599 10000 -44588.863 -44588.863 -44679.008 -44679.008 348.87254 348.87254 37894.363 37894.363 -1549.9301 -1549.9301 Loop time of 39.3501 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.931 hours/ns, 25.413 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.97 | 38.97 | 38.97 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21098 | 0.21098 | 0.21098 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.29 Other | | 0.05616 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20022 ave 20022 max 20022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83195e+06 ave 3.83195e+06 max 3.83195e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831948 Ave neighs/atom = 1915.97 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.227040335048, Press = -0.286188623488293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -44588.863 -44588.863 -44679.008 -44679.008 348.87254 348.87254 37894.363 37894.363 -1549.9301 -1549.9301 11000 -44592.132 -44592.132 -44675.929 -44675.929 324.3025 324.3025 37893.048 37893.048 -590.4668 -590.4668 Loop time of 40.0022 on 1 procs for 1000 steps with 2000 atoms Performance: 2.160 ns/day, 11.112 hours/ns, 24.999 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.428 | 39.428 | 39.428 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31947 | 0.31947 | 0.31947 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20493 | 0.20493 | 0.20493 | 0.0 | 0.51 Other | | 0.04977 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83129e+06 ave 3.83129e+06 max 3.83129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831286 Ave neighs/atom = 1915.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304350763831, Press = 2.62234880138328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -44592.132 -44592.132 -44675.929 -44675.929 324.3025 324.3025 37893.048 37893.048 -590.4668 -590.4668 12000 -44587.501 -44587.501 -44674.171 -44674.171 335.42005 335.42005 37897.781 37897.781 -1632.6188 -1632.6188 Loop time of 44.653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.935 ns/day, 12.404 hours/ns, 22.395 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.938 | 43.938 | 43.938 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33161 | 0.33161 | 0.33161 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29386 | 0.29386 | 0.29386 | 0.0 | 0.66 Other | | 0.08995 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83133e+06 ave 3.83133e+06 max 3.83133e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831334 Ave neighs/atom = 1915.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.208951892608, Press = 0.416017116120542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -44587.501 -44587.501 -44674.171 -44674.171 335.42005 335.42005 37897.781 37897.781 -1632.6188 -1632.6188 13000 -44592.684 -44592.684 -44674.298 -44674.298 315.85486 315.85486 37907.888 37907.888 -7166.8582 -7166.8582 Loop time of 47.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.198 hours/ns, 21.047 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.938 | 46.938 | 46.938 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30966 | 0.30966 | 0.30966 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 0.39 Other | | 0.07983 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19984 ave 19984 max 19984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8314e+06 ave 3.8314e+06 max 3.8314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831404 Ave neighs/atom = 1915.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.201813213551, Press = 1.57453956320048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -44592.684 -44592.684 -44674.298 -44674.298 315.85486 315.85486 37907.888 37907.888 -7166.8582 -7166.8582 14000 -44589.111 -44589.111 -44674.943 -44674.943 332.17915 332.17915 37898.025 37898.025 -2285.0897 -2285.0897 Loop time of 45.367 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.782 | 44.782 | 44.782 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31063 | 0.31063 | 0.31063 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 0.47 Other | | 0.06005 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82865e+06 ave 3.82865e+06 max 3.82865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3828646 Ave neighs/atom = 1914.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.295780310595, Press = 3.83129599294455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -44589.111 -44589.111 -44674.943 -44674.943 332.17915 332.17915 37898.025 37898.025 -2285.0897 -2285.0897 15000 -44590.105 -44590.105 -44677.236 -44677.236 337.2052 337.2052 37882.282 37882.282 3399.6607 3399.6607 Loop time of 44.7637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.434 hours/ns, 22.340 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.16 | 44.16 | 44.16 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32964 | 0.32964 | 0.32964 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 0.52 Other | | 0.03972 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19984 ave 19984 max 19984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83104e+06 ave 3.83104e+06 max 3.83104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831044 Ave neighs/atom = 1915.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.197273765704, Press = 3.63352480289551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -44590.105 -44590.105 -44677.236 -44677.236 337.2052 337.2052 37882.282 37882.282 3399.6607 3399.6607 16000 -44591.163 -44591.163 -44678.115 -44678.115 336.51115 336.51115 37883.596 37883.596 2997.8597 2997.8597 Loop time of 41.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.507 hours/ns, 24.140 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.953 | 40.953 | 40.953 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25841 | 0.25841 | 0.25841 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17457 | 0.17457 | 0.17457 | 0.0 | 0.42 Other | | 0.03963 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83232e+06 ave 3.83232e+06 max 3.83232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832320 Ave neighs/atom = 1916.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.255393021508, Press = 1.20612178554056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -44591.163 -44591.163 -44678.115 -44678.115 336.51115 336.51115 37883.596 37883.596 2997.8597 2997.8597 17000 -44587.948 -44587.948 -44675.7 -44675.7 339.60916 339.60916 37882.443 37882.443 4193.3341 4193.3341 Loop time of 43.2808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.996 ns/day, 12.022 hours/ns, 23.105 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.467 | 42.467 | 42.467 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36881 | 0.36881 | 0.36881 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3655 | 0.3655 | 0.3655 | 0.0 | 0.84 Other | | 0.07979 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19996 ave 19996 max 19996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83235e+06 ave 3.83235e+06 max 3.83235e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832350 Ave neighs/atom = 1916.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184153642105, Press = 1.02469154757848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -44587.948 -44587.948 -44675.7 -44675.7 339.60916 339.60916 37882.443 37882.443 4193.3341 4193.3341 18000 -44592.165 -44592.165 -44677.109 -44677.109 328.7433 328.7433 37881.136 37881.136 3432.1378 3432.1378 Loop time of 43.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 1.981 ns/day, 12.118 hours/ns, 22.923 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.199 | 43.199 | 43.199 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17118 | 0.17118 | 0.17118 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23342 | 0.23342 | 0.23342 | 0.0 | 0.54 Other | | 0.01951 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20020 ave 20020 max 20020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83236e+06 ave 3.83236e+06 max 3.83236e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832358 Ave neighs/atom = 1916.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.161226109489, Press = -1.33628282629005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -44592.165 -44592.165 -44677.109 -44677.109 328.7433 328.7433 37881.136 37881.136 3432.1378 3432.1378 19000 -44593.569 -44593.569 -44675.84 -44675.84 318.39557 318.39557 37906.345 37906.345 -5926.3061 -5926.3061 Loop time of 43.9709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.214 hours/ns, 22.742 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.306 | 43.306 | 43.306 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30976 | 0.30976 | 0.30976 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29481 | 0.29481 | 0.29481 | 0.0 | 0.67 Other | | 0.06007 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20036 ave 20036 max 20036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83162e+06 ave 3.83162e+06 max 3.83162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831616 Ave neighs/atom = 1915.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.096028772412, Press = -4.36851613957407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -44593.569 -44593.569 -44675.84 -44675.84 318.39557 318.39557 37906.345 37906.345 -5926.3061 -5926.3061 20000 -44588.376 -44588.376 -44676.195 -44676.195 339.86705 339.86705 37911.041 37911.041 -8195.3246 -8195.3246 Loop time of 40.1504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.153 hours/ns, 24.906 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28879 | 0.28879 | 0.28879 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20978 | 0.20978 | 0.20978 | 0.0 | 0.52 Other | | 0.03996 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19981 ave 19981 max 19981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83024e+06 ave 3.83024e+06 max 3.83024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830240 Ave neighs/atom = 1915.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.931243584592, Press = -1.53033678846857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -44588.376 -44588.376 -44676.195 -44676.195 339.86705 339.86705 37911.041 37911.041 -8195.3246 -8195.3246 21000 -44593.467 -44593.467 -44679.043 -44679.043 331.18878 331.18878 37902.686 37902.686 -5022.6254 -5022.6254 Loop time of 42.4259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.785 hours/ns, 23.571 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.863 | 41.863 | 41.863 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24891 | 0.24891 | 0.24891 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25413 | 0.25413 | 0.25413 | 0.0 | 0.60 Other | | 0.05962 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82933e+06 ave 3.82933e+06 max 3.82933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829328 Ave neighs/atom = 1914.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835064200932, Press = 0.786533242106567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -44593.467 -44593.467 -44679.043 -44679.043 331.18878 331.18878 37902.686 37902.686 -5022.6254 -5022.6254 22000 -44587.369 -44587.369 -44676.047 -44676.047 343.19623 343.19623 37904.499 37904.499 -5349.7788 -5349.7788 Loop time of 41.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.453 hours/ns, 24.255 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.724 | 40.724 | 40.724 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21108 | 0.21108 | 0.21108 | 0.0 | 0.51 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23459 | 0.23459 | 0.23459 | 0.0 | 0.57 Other | | 0.05994 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20022 ave 20022 max 20022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82978e+06 ave 3.82978e+06 max 3.82978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829782 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793095499477, Press = -1.77398512379863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -44587.369 -44587.369 -44676.047 -44676.047 343.19623 343.19623 37904.499 37904.499 -5349.7788 -5349.7788 23000 -44592.241 -44592.241 -44677.182 -44677.182 328.72872 328.72872 37905.87 37905.87 -6014.2027 -6014.2027 Loop time of 40.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.341 hours/ns, 24.494 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.244 | 40.244 | 40.244 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31096 | 0.31096 | 0.31096 | 0.0 | 0.76 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23203 | 0.23203 | 0.23203 | 0.0 | 0.57 Other | | 0.03983 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20026 ave 20026 max 20026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82991e+06 ave 3.82991e+06 max 3.82991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829910 Ave neighs/atom = 1914.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887261175057, Press = 0.215251026979485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -44592.241 -44592.241 -44677.182 -44677.182 328.72872 328.72872 37905.87 37905.87 -6014.2027 -6014.2027 24000 -44591.319 -44591.319 -44676.115 -44676.115 328.1714 328.1714 37897.048 37897.048 -2424.1641 -2424.1641 Loop time of 41.036 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.399 hours/ns, 24.369 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.372 | 40.372 | 40.372 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28969 | 0.28969 | 0.28969 | 0.0 | 0.71 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29466 | 0.29466 | 0.29466 | 0.0 | 0.72 Other | | 0.07983 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.8296e+06 ave 3.8296e+06 max 3.8296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829604 Ave neighs/atom = 1914.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.8489704923, Press = 1.54969439935493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -44591.319 -44591.319 -44676.115 -44676.115 328.1714 328.1714 37897.048 37897.048 -2424.1641 -2424.1641 25000 -44591.204 -44591.204 -44677.77 -44677.77 335.02166 335.02166 37906.045 37906.045 -6443.3441 -6443.3441 Loop time of 43.9666 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.213 hours/ns, 22.745 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.351 | 43.351 | 43.351 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39088 | 0.39088 | 0.39088 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.29 Other | | 0.0997 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20006 ave 20006 max 20006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83061e+06 ave 3.83061e+06 max 3.83061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830612 Ave neighs/atom = 1915.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737959756898, Press = 0.510172249853262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -44591.204 -44591.204 -44677.77 -44677.77 335.02166 335.02166 37906.045 37906.045 -6443.3441 -6443.3441 26000 -44590.119 -44590.119 -44675.287 -44675.287 329.608 329.608 37914.954 37914.954 -9336.6033 -9336.6033 Loop time of 46.0725 on 1 procs for 1000 steps with 2000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.705 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.504 | 45.504 | 45.504 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30078 | 0.30078 | 0.30078 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20778 | 0.20778 | 0.20778 | 0.0 | 0.45 Other | | 0.05952 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20042 ave 20042 max 20042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82944e+06 ave 3.82944e+06 max 3.82944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829436 Ave neighs/atom = 1914.72 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694308404535, Press = 2.60159877304773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -44590.119 -44590.119 -44675.287 -44675.287 329.608 329.608 37914.954 37914.954 -9336.6033 -9336.6033 27000 -44587.078 -44587.078 -44675.574 -44675.574 342.48625 342.48625 37891.039 37891.039 91.892665 91.892665 Loop time of 45.8303 on 1 procs for 1000 steps with 2000 atoms Performance: 1.885 ns/day, 12.731 hours/ns, 21.820 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.228 | 45.228 | 45.228 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31396 | 0.31396 | 0.31396 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20826 | 0.20826 | 0.20826 | 0.0 | 0.45 Other | | 0.07976 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19997 ave 19997 max 19997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82922e+06 ave 3.82922e+06 max 3.82922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829222 Ave neighs/atom = 1914.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.654240195879, Press = 2.37601147112047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -44587.078 -44587.078 -44675.574 -44675.574 342.48625 342.48625 37891.039 37891.039 91.892665 91.892665 28000 -44591.647 -44591.647 -44677.319 -44677.319 331.5578 331.5578 37889.739 37889.739 510.77935 510.77935 Loop time of 44.1573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.957 ns/day, 12.266 hours/ns, 22.646 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.698 | 43.698 | 43.698 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.29 Other | | 0.07969 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20052 ave 20052 max 20052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83134e+06 ave 3.83134e+06 max 3.83134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831344 Ave neighs/atom = 1915.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.645589807627, Press = 1.69011799231292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -44591.647 -44591.647 -44677.319 -44677.319 331.5578 331.5578 37889.739 37889.739 510.77935 510.77935 29000 -44589.601 -44589.601 -44674.684 -44674.684 329.27954 329.27954 37876.328 37876.328 6505.3738 6505.3738 Loop time of 39.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.075 hours/ns, 25.081 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.443 | 39.443 | 39.443 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16886 | 0.16886 | 0.16886 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22015 | 0.22015 | 0.22015 | 0.0 | 0.55 Other | | 0.03941 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20032 ave 20032 max 20032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83115e+06 ave 3.83115e+06 max 3.83115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831152 Ave neighs/atom = 1915.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694891657405, Press = 1.40921589051102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -44589.601 -44589.601 -44674.684 -44674.684 329.27954 329.27954 37876.328 37876.328 6505.3738 6505.3738 30000 -44594.133 -44594.133 -44676.876 -44676.876 320.22323 320.22323 37884.236 37884.236 2448.1005 2448.1005 Loop time of 39.5998 on 1 procs for 1000 steps with 2000 atoms Performance: 2.182 ns/day, 11.000 hours/ns, 25.253 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.151 | 39.151 | 39.151 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27913 | 0.27913 | 0.27913 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.38 Other | | 0.0193 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20036 ave 20036 max 20036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83252e+06 ave 3.83252e+06 max 3.83252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832520 Ave neighs/atom = 1916.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65315562976, Press = -0.374380023660667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -44594.133 -44594.133 -44676.876 -44676.876 320.22323 320.22323 37884.236 37884.236 2448.1005 2448.1005 31000 -44590.323 -44590.323 -44675.811 -44675.811 330.84848 330.84848 37895.79 37895.79 -1623.2737 -1623.2737 Loop time of 40.9581 on 1 procs for 1000 steps with 2000 atoms Performance: 2.109 ns/day, 11.377 hours/ns, 24.415 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.407 | 40.407 | 40.407 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34017 | 0.34017 | 0.34017 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.37 Other | | 0.05963 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20048 ave 20048 max 20048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83178e+06 ave 3.83178e+06 max 3.83178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831778 Ave neighs/atom = 1915.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.732644432238, Press = -0.841851441541116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -44590.323 -44590.323 -44675.811 -44675.811 330.84848 330.84848 37895.79 37895.79 -1623.2737 -1623.2737 32000 -44584.565 -44584.565 -44673.806 -44673.806 345.37282 345.37282 37891.531 37891.531 372.74805 372.74805 Loop time of 40.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 2.150 ns/day, 11.162 hours/ns, 24.887 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.603 | 39.603 | 39.603 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28548 | 0.28548 | 0.28548 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25371 | 0.25371 | 0.25371 | 0.0 | 0.63 Other | | 0.03952 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19997 ave 19997 max 19997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83065e+06 ave 3.83065e+06 max 3.83065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830646 Ave neighs/atom = 1915.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.821907352926, Press = 0.305845247249467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -44584.565 -44584.565 -44673.806 -44673.806 345.37282 345.37282 37891.531 37891.531 372.74805 372.74805 33000 -44592.371 -44592.371 -44676.763 -44676.763 326.60531 326.60531 37890.738 37890.738 173.38552 173.38552 Loop time of 34.6561 on 1 procs for 1000 steps with 2000 atoms Performance: 2.493 ns/day, 9.627 hours/ns, 28.855 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.278 | 34.278 | 34.278 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20839 | 0.20839 | 0.20839 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.43 Other | | 0.0194 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83081e+06 ave 3.83081e+06 max 3.83081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830812 Ave neighs/atom = 1915.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.887149699802, Press = 0.0928029353301243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -44592.371 -44592.371 -44676.763 -44676.763 326.60531 326.60531 37890.738 37890.738 173.38552 173.38552 34000 -44586.694 -44586.694 -44673.2 -44673.2 334.7851 334.7851 37892.953 37892.953 203.15602 203.15602 Loop time of 38.6867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.746 hours/ns, 25.849 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.197 | 38.197 | 38.197 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 0.56 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.49 Other | | 0.0818 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83119e+06 ave 3.83119e+06 max 3.83119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831194 Ave neighs/atom = 1915.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923698644861, Press = -0.472791761110742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -44586.694 -44586.694 -44673.2 -44673.2 334.7851 334.7851 37892.953 37892.953 203.15602 203.15602 35000 -44592.669 -44592.669 -44677.874 -44677.874 329.75376 329.75376 37900.222 37900.222 -3786.1626 -3786.1626 Loop time of 36.3026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.084 hours/ns, 27.546 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.837 | 35.837 | 35.837 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25001 | 0.25001 | 0.25001 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 0.37 Other | | 0.07962 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20015 ave 20015 max 20015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83116e+06 ave 3.83116e+06 max 3.83116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831156 Ave neighs/atom = 1915.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.962806410623, Press = -0.899389998341194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -44592.669 -44592.669 -44677.874 -44677.874 329.75376 329.75376 37900.222 37900.222 -3786.1626 -3786.1626 36000 -44591.321 -44591.321 -44678.331 -44678.331 336.73851 336.73851 37902.75 37902.75 -4808.4365 -4808.4365 Loop time of 36.885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.111 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.553 | 36.553 | 36.553 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1902 | 0.1902 | 0.1902 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.33 Other | | 0.01951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83017e+06 ave 3.83017e+06 max 3.83017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830168 Ave neighs/atom = 1915.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894793848887, Press = -0.350952018457133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -44591.321 -44591.321 -44678.331 -44678.331 336.73851 336.73851 37902.75 37902.75 -4808.4365 -4808.4365 37000 -44588.206 -44588.206 -44674.714 -44674.714 334.79533 334.79533 37896.631 37896.631 -1567.6576 -1567.6576 Loop time of 35.8217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.412 ns/day, 9.950 hours/ns, 27.916 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.28 | 35.28 | 35.28 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25101 | 0.25101 | 0.25101 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21082 | 0.21082 | 0.21082 | 0.0 | 0.59 Other | | 0.07979 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19994 ave 19994 max 19994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82998e+06 ave 3.82998e+06 max 3.82998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829982 Ave neighs/atom = 1914.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86562631427, Press = 0.955582482281601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -44588.206 -44588.206 -44674.714 -44674.714 334.79533 334.79533 37896.631 37896.631 -1567.6576 -1567.6576 38000 -44594.913 -44594.913 -44677.329 -44677.329 318.95907 318.95907 37889.417 37889.417 586.71186 586.71186 Loop time of 37.3304 on 1 procs for 1000 steps with 2000 atoms Performance: 2.314 ns/day, 10.370 hours/ns, 26.788 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.662 | 36.662 | 36.662 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30845 | 0.30845 | 0.30845 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29041 | 0.29041 | 0.29041 | 0.0 | 0.78 Other | | 0.06949 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20018 ave 20018 max 20018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83032e+06 ave 3.83032e+06 max 3.83032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830322 Ave neighs/atom = 1915.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799869688847, Press = 0.428384351217949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -44594.913 -44594.913 -44677.329 -44677.329 318.95907 318.95907 37889.417 37889.417 586.71186 586.71186 39000 -44590.734 -44590.734 -44674.959 -44674.959 325.95994 325.95994 37898.61 37898.61 -2489.4822 -2489.4822 Loop time of 35.7533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.417 ns/day, 9.931 hours/ns, 27.969 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.374 | 35.374 | 35.374 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18998 | 0.18998 | 0.18998 | 0.0 | 0.53 Other | | 0.03937 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20026 ave 20026 max 20026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83157e+06 ave 3.83157e+06 max 3.83157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831572 Ave neighs/atom = 1915.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.782792130844, Press = 0.681435759738556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -44590.734 -44590.734 -44674.959 -44674.959 325.95994 325.95994 37898.61 37898.61 -2489.4822 -2489.4822 40000 -44590.071 -44590.071 -44675.935 -44675.935 332.30325 332.30325 37896.142 37896.142 -1869.2249 -1869.2249 Loop time of 35.8735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.408 ns/day, 9.965 hours/ns, 27.876 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.322 | 35.322 | 35.322 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25073 | 0.25073 | 0.25073 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22095 | 0.22095 | 0.22095 | 0.0 | 0.62 Other | | 0.07961 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20024 ave 20024 max 20024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83083e+06 ave 3.83083e+06 max 3.83083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830834 Ave neighs/atom = 1915.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.749276825898, Press = 1.60693754030849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -44590.071 -44590.071 -44675.935 -44675.935 332.30325 332.30325 37896.142 37896.142 -1869.2249 -1869.2249 41000 -44592.45 -44592.45 -44678.4 -44678.4 332.63849 332.63849 37891.689 37891.689 -394.53447 -394.53447 Loop time of 35.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.801 hours/ns, 28.343 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.863 | 34.863 | 34.863 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20936 | 0.20936 | 0.20936 | 0.0 | 0.59 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.37 Other | | 0.07962 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83077e+06 ave 3.83077e+06 max 3.83077e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830766 Ave neighs/atom = 1915.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776168401143, Press = 1.24495240565727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -44592.45 -44592.45 -44678.4 -44678.4 332.63849 332.63849 37891.689 37891.689 -394.53447 -394.53447 42000 -44589.399 -44589.399 -44674.785 -44674.785 330.45326 330.45326 37886.921 37886.921 2188.6523 2188.6523 Loop time of 37.4348 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.399 hours/ns, 26.713 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.974 | 36.974 | 36.974 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18833 | 0.18833 | 0.18833 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23098 | 0.23098 | 0.23098 | 0.0 | 0.62 Other | | 0.04173 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20002 ave 20002 max 20002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.831e+06 ave 3.831e+06 max 3.831e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831004 Ave neighs/atom = 1915.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777602721902, Press = 0.807700645341536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -44589.399 -44589.399 -44674.785 -44674.785 330.45326 330.45326 37886.921 37886.921 2188.6523 2188.6523 43000 -44586.193 -44586.193 -44674.016 -44674.016 339.88387 339.88387 37880.314 37880.314 5097.275 5097.275 Loop time of 35.6647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.907 hours/ns, 28.039 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.267 | 35.267 | 35.267 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19012 | 0.19012 | 0.19012 | 0.0 | 0.53 Other | | 0.05946 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83153e+06 ave 3.83153e+06 max 3.83153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831526 Ave neighs/atom = 1915.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.818581073188, Press = 0.419263057291911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -44586.193 -44586.193 -44674.016 -44674.016 339.88387 339.88387 37880.314 37880.314 5097.275 5097.275 44000 -44592.506 -44592.506 -44678.099 -44678.099 331.25468 331.25468 37887.738 37887.738 1270.63 1270.63 Loop time of 34.0232 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.451 hours/ns, 29.392 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.664 | 33.664 | 33.664 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14794 | 0.14794 | 0.14794 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.50 Other | | 0.03939 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83254e+06 ave 3.83254e+06 max 3.83254e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832538 Ave neighs/atom = 1916.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872418790512, Press = 0.246891673903498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -44592.506 -44592.506 -44678.099 -44678.099 331.25468 331.25468 37887.738 37887.738 1270.63 1270.63 45000 -44590.217 -44590.217 -44676.43 -44676.43 333.65295 333.65295 37878.469 37878.469 5254.1446 5254.1446 Loop time of 37.9241 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.534 hours/ns, 26.368 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.415 | 37.415 | 37.415 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27846 | 0.27846 | 0.27846 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19092 | 0.19092 | 0.19092 | 0.0 | 0.50 Other | | 0.03947 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20016 ave 20016 max 20016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83149e+06 ave 3.83149e+06 max 3.83149e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831488 Ave neighs/atom = 1915.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840658793281, Press = 0.512003506769909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -44590.217 -44590.217 -44676.43 -44676.43 333.65295 333.65295 37878.469 37878.469 5254.1446 5254.1446 46000 -44594.203 -44594.203 -44678.651 -44678.651 326.82264 326.82264 37876.097 37876.097 5580.8188 5580.8188 Loop time of 41.821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.617 hours/ns, 23.911 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.342 | 41.342 | 41.342 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.74 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.31 Other | | 0.03956 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19992 ave 19992 max 19992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83232e+06 ave 3.83232e+06 max 3.83232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832316 Ave neighs/atom = 1916.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830746448377, Press = 0.0346526900264141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -44594.203 -44594.203 -44678.651 -44678.651 326.82264 326.82264 37876.097 37876.097 5580.8188 5580.8188 47000 -44589.466 -44589.466 -44674.536 -44674.536 329.23153 329.23153 37894.986 37894.986 -1125.2301 -1125.2301 Loop time of 39.974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.161 ns/day, 11.104 hours/ns, 25.016 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.374 | 39.374 | 39.374 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24909 | 0.24909 | 0.24909 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29089 | 0.29089 | 0.29089 | 0.0 | 0.73 Other | | 0.05964 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20022 ave 20022 max 20022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83287e+06 ave 3.83287e+06 max 3.83287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3832866 Ave neighs/atom = 1916.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766544256304, Press = -1.98259580750272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -44589.466 -44589.466 -44674.536 -44674.536 329.23153 329.23153 37894.986 37894.986 -1125.2301 -1125.2301 48000 -44592.155 -44592.155 -44676.742 -44676.742 327.36187 327.36187 37906.658 37906.658 -6118.6979 -6118.6979 Loop time of 39.9361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.163 ns/day, 11.093 hours/ns, 25.040 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.451 | 39.451 | 39.451 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.43 Other | | 0.07473 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83075e+06 ave 3.83075e+06 max 3.83075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830752 Ave neighs/atom = 1915.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770182688955, Press = -1.25620222913157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -44592.155 -44592.155 -44676.742 -44676.742 327.36187 327.36187 37906.658 37906.658 -6118.6979 -6118.6979 49000 -44585.675 -44585.675 -44674.629 -44674.629 344.26134 344.26134 37907.052 37907.052 -5871.601 -5871.601 Loop time of 39.7183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.175 ns/day, 11.033 hours/ns, 25.177 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.211 | 39.211 | 39.211 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25611 | 0.25611 | 0.25611 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2113 | 0.2113 | 0.2113 | 0.0 | 0.53 Other | | 0.03963 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19998 ave 19998 max 19998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83015e+06 ave 3.83015e+06 max 3.83015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830154 Ave neighs/atom = 1915.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853025504543, Press = -0.646753295047754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -44585.675 -44585.675 -44674.629 -44674.629 344.26134 344.26134 37907.052 37907.052 -5871.601 -5871.601 50000 -44590.797 -44590.797 -44676.078 -44676.078 330.04706 330.04706 37891.527 37891.527 -0.60279235 -0.60279235 Loop time of 39.4933 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.970 hours/ns, 25.321 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.942 | 38.942 | 38.942 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24928 | 0.24928 | 0.24928 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26203 | 0.26203 | 0.26203 | 0.0 | 0.66 Other | | 0.03959 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82977e+06 ave 3.82977e+06 max 3.82977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829772 Ave neighs/atom = 1914.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886828810836, Press = 0.0593671829434906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -44590.797 -44590.797 -44676.078 -44676.078 330.04706 330.04706 37891.527 37891.527 -0.60279235 -0.60279235 51000 -44589.431 -44589.431 -44675.988 -44675.988 334.98379 334.98379 37890.143 37890.143 708.67548 708.67548 Loop time of 36.87 on 1 procs for 1000 steps with 2000 atoms Performance: 2.343 ns/day, 10.242 hours/ns, 27.122 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.43 | 36.43 | 36.43 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20843 | 0.20843 | 0.20843 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.52 Other | | 0.03952 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20000 ave 20000 max 20000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83141e+06 ave 3.83141e+06 max 3.83141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831414 Ave neighs/atom = 1915.71 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.893811059145, Press = 0.686036730526771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -44589.431 -44589.431 -44675.988 -44675.988 334.98379 334.98379 37890.143 37890.143 708.67548 708.67548 52000 -44589.999 -44589.999 -44675.819 -44675.819 332.1313 332.1313 37883.5 37883.5 3307.0274 3307.0274 Loop time of 36.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.336 ns/day, 10.273 hours/ns, 27.040 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.573 | 36.573 | 36.573 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20112 | 0.20112 | 0.20112 | 0.0 | 0.54 Other | | 0.03968 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20030 ave 20030 max 20030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83123e+06 ave 3.83123e+06 max 3.83123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831228 Ave neighs/atom = 1915.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878665538619, Press = 0.436886570967604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -44589.999 -44589.999 -44675.819 -44675.819 332.1313 332.1313 37883.5 37883.5 3307.0274 3307.0274 53000 -44588.039 -44588.039 -44677.476 -44677.476 346.13007 346.13007 37887.836 37887.836 1506.9792 1506.9792 Loop time of 37.441 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.400 hours/ns, 26.709 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.873 | 36.873 | 36.873 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34009 | 0.34009 | 0.34009 | 0.0 | 0.91 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.18851 | 0.18851 | 0.18851 | 0.0 | 0.50 Other | | 0.03939 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83185e+06 ave 3.83185e+06 max 3.83185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831848 Ave neighs/atom = 1915.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.942120427282, Press = -0.219328451798694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -44588.039 -44588.039 -44677.476 -44677.476 346.13007 346.13007 37887.836 37887.836 1506.9792 1506.9792 54000 -44589.863 -44589.863 -44675.438 -44675.438 331.18362 331.18362 37888.362 37888.362 1362.4057 1362.4057 Loop time of 37.6533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.295 ns/day, 10.459 hours/ns, 26.558 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.093 | 37.093 | 37.093 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30891 | 0.30891 | 0.30891 | 0.0 | 0.82 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 0.51 Other | | 0.05956 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20016 ave 20016 max 20016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83181e+06 ave 3.83181e+06 max 3.83181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831808 Ave neighs/atom = 1915.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94836930391, Press = -0.471166864376691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -44589.863 -44589.863 -44675.438 -44675.438 331.18362 331.18362 37888.362 37888.362 1362.4057 1362.4057 55000 -44587.366 -44587.366 -44673.297 -44673.297 332.56031 332.56031 37898.06 37898.06 -2146.2212 -2146.2212 Loop time of 39.8863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.166 ns/day, 11.080 hours/ns, 25.071 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.409 | 39.409 | 39.409 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2468 | 0.2468 | 0.2468 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18188 | 0.18188 | 0.18188 | 0.0 | 0.46 Other | | 0.04816 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20012 ave 20012 max 20012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83158e+06 ave 3.83158e+06 max 3.83158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3831576 Ave neighs/atom = 1915.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.023528443632, Press = -1.0422856135332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -44587.366 -44587.366 -44673.297 -44673.297 332.56031 332.56031 37898.06 37898.06 -2146.2212 -2146.2212 56000 -44590.261 -44590.261 -44676.693 -44676.693 334.4992 334.4992 37910.924 37910.924 -7759.8993 -7759.8993 Loop time of 43.4565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.071 hours/ns, 23.011 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.819 | 42.819 | 42.819 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28246 | 0.28246 | 0.28246 | 0.0 | 0.65 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27552 | 0.27552 | 0.27552 | 0.0 | 0.63 Other | | 0.07943 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20028 ave 20028 max 20028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.83081e+06 ave 3.83081e+06 max 3.83081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3830806 Ave neighs/atom = 1915.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04082169075, Press = -0.663135400302691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -44590.261 -44590.261 -44676.693 -44676.693 334.4992 334.4992 37910.924 37910.924 -7759.8993 -7759.8993 57000 -44587.342 -44587.342 -44673.841 -44673.841 334.76042 334.76042 37916.449 37916.449 -9422.159 -9422.159 Loop time of 42.6767 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.855 hours/ns, 23.432 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.206 | 42.206 | 42.206 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20995 | 0.20995 | 0.20995 | 0.0 | 0.49 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22111 | 0.22111 | 0.22111 | 0.0 | 0.52 Other | | 0.03966 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20010 ave 20010 max 20010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.82946e+06 ave 3.82946e+06 max 3.82946e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3829458 Ave neighs/atom = 1914.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 37891.4188368806 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0